vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 15:57:39 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 3 2.77 6 2.77 32 2.78 23 2.78 26 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 16 2.77 6 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.78 29 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 10 2.77 15 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.78 1 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 41 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.78 34 2.78 5 2.78 10 2.78 35 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 39 2.77 20 2.77 24 2.77 27 2.77 33 2.77 31 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.78 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.78 14 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.78 16 2.78 33 2.78 14 2.78 12 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 48 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.78 14 2.78 13 2.78 33 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 6 2.78 9 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 31 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 22 2.78 46 2.78 20 2.79 58 2.79 24 2.79 57 2.79 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.77 43 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.18 66 0.396 0.510 0.318- 69 0.98 65 1.55 67 2.17 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63 69 0.391 0.441 0.338- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.465 0.404- 72 0.284 0.594 0.430- 73 0.399 0.474 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666656300 0.666681450 0.999895260 0.416671550 0.916665770 0.999894140 0.416672120 0.666681330 0.999896440 0.166665580 0.916676670 0.999879420 0.916658450 0.416665320 0.999897830 0.916645150 0.166659270 0.999878400 0.666668970 0.416668540 0.999880300 0.166658600 0.166668590 0.999896490 0.916648930 0.916708180 0.999882390 0.916651330 0.666696820 0.999897500 0.666667570 0.916678340 0.999881370 0.166662010 0.666693070 0.999898500 0.666701740 0.166658950 0.999879380 0.416686560 0.416669620 0.999897860 0.416688610 0.166660420 0.999897520 0.166665800 0.416674530 0.999887720 0.750012210 0.749960080 0.077988340 0.750013760 0.500014860 0.077984960 0.500012220 0.749985660 0.078012270 0.000102520 0.499929950 0.078050860 0.499982380 0.999989220 0.077985680 0.249934730 0.250076430 0.078040760 0.250028490 0.000000120 0.077979630 0.000085930 0.250064950 0.078018110 0.499999700 0.500024680 0.077979470 0.250025960 0.749994990 0.077982480 0.249953040 0.499947140 0.078028780 0.000058800 0.749880190 0.078000020 0.750054450 0.249952610 0.077982740 0.750015900 0.000019380 0.077983370 0.499898890 0.250034850 0.077996810 0.999985550 0.000024680 0.077976800 0.332585630 0.333078650 0.156120080 0.084177230 0.582043570 0.156323010 0.084442450 0.333473840 0.156613120 0.833600110 0.582903890 0.155701090 0.584085770 0.082939810 0.155472150 0.584004290 0.832790720 0.155618370 0.333935080 0.082376080 0.155614910 0.834023810 0.832900660 0.155440790 0.583879480 0.582527350 0.155736870 0.584527500 0.332147670 0.155257670 0.333789700 0.583257870 0.155487030 0.834172060 0.332556450 0.155465430 0.333666790 0.832769810 0.155666510 0.083475700 0.083037690 0.155446870 0.083267380 0.833199250 0.155362490 0.833859970 0.082748600 0.155833020 0.419957640 0.415142770 0.233415350 0.419678560 0.163005680 0.234521350 0.167835000 0.414673750 0.236965930 0.668170360 0.165057000 0.235221210 0.167674750 0.667470780 0.234455040 0.917550190 0.915592400 0.234986120 0.915791210 0.667070310 0.234746090 0.667917340 0.915239190 0.234890130 0.167931310 0.163125330 0.234614450 0.915536020 0.415637420 0.234753320 0.917544960 0.165323460 0.234973060 0.667998390 0.415345350 0.235051630 0.418034820 0.914681820 0.234930810 0.417928350 0.665616960 0.235347500 0.167675300 0.915286860 0.234866140 0.667200030 0.665599230 0.235017950 0.475021230 0.352701300 0.330699690 0.396306670 0.509545230 0.318367550 0.251819670 0.431267590 0.323217910 0.085996840 0.511167410 0.320831100 0.390672030 0.440685540 0.338126900 0.169174000 0.422077730 0.313822170 0.531806430 0.465275910 0.403918980 0.283930800 0.594310940 0.430381090 0.398685520 0.473960910 0.410268890 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66665630 0.66668145 0.99989526 0.41667155 0.91666577 0.99989414 0.41667212 0.66668133 0.99989644 0.16666558 0.91667667 0.99987942 0.91665845 0.41666532 0.99989783 0.91664515 0.16665927 0.99987840 0.66666897 0.41666854 0.99988030 0.16665860 0.16666859 0.99989649 0.91664893 0.91670818 0.99988239 0.91665133 0.66669682 0.99989750 0.66666757 0.91667834 0.99988137 0.16666201 0.66669307 0.99989850 0.66670174 0.16665895 0.99987938 0.41668656 0.41666962 0.99989786 0.41668861 0.16666042 0.99989752 0.16666580 0.41667453 0.99988772 0.75001221 0.74996008 0.07798834 0.75001376 0.50001486 0.07798496 0.50001222 0.74998566 0.07801227 0.00010252 0.49992995 0.07805086 0.49998238 0.99998922 0.07798568 0.24993473 0.25007643 0.07804076 0.25002849 0.00000012 0.07797963 0.00008593 0.25006495 0.07801811 0.49999970 0.50002468 0.07797947 0.25002596 0.74999499 0.07798248 0.24995304 0.49994714 0.07802878 0.00005880 0.74988019 0.07800002 0.75005445 0.24995261 0.07798274 0.75001590 0.00001938 0.07798337 0.49989889 0.25003485 0.07799681 0.99998555 0.00002468 0.07797680 0.33258563 0.33307865 0.15612008 0.08417723 0.58204357 0.15632301 0.08444245 0.33347384 0.15661312 0.83360011 0.58290389 0.15570109 0.58408577 0.08293981 0.15547215 0.58400429 0.83279072 0.15561837 0.33393508 0.08237608 0.15561491 0.83402381 0.83290066 0.15544079 0.58387948 0.58252735 0.15573687 0.58452750 0.33214767 0.15525767 0.33378970 0.58325787 0.15548703 0.83417206 0.33255645 0.15546543 0.33366679 0.83276981 0.15566651 0.08347570 0.08303769 0.15544687 0.08326738 0.83319925 0.15536249 0.83385997 0.08274860 0.15583302 0.41995764 0.41514277 0.23341535 0.41967856 0.16300568 0.23452135 0.16783500 0.41467375 0.23696593 0.66817036 0.16505700 0.23522121 0.16767475 0.66747078 0.23445504 0.91755019 0.91559240 0.23498612 0.91579121 0.66707031 0.23474609 0.66791734 0.91523919 0.23489013 0.16793131 0.16312533 0.23461445 0.91553602 0.41563742 0.23475332 0.91754496 0.16532346 0.23497306 0.66799839 0.41534535 0.23505163 0.41803482 0.91468182 0.23493081 0.41792835 0.66561696 0.23534750 0.16767530 0.91528686 0.23486614 0.66720003 0.66559923 0.23501795 0.47502123 0.35270130 0.33069969 0.39630667 0.50954523 0.31836755 0.25181967 0.43126759 0.32321791 0.08599684 0.51116741 0.32083110 0.39067203 0.44068554 0.33812690 0.16917400 0.42207773 0.31382217 0.53180643 0.46527591 0.40391898 0.28393080 0.59431094 0.43038109 0.39868552 0.47396091 0.41026889 position of ions in cartesian coordinates (Angst): 11.08686700 6.40116664 29.04936707 9.70108666 8.80140034 29.04933453 8.31531674 6.40116548 29.04940135 6.92935589 8.80150500 29.04890688 12.47266392 4.00062750 29.04944174 11.08662043 1.60018515 29.04887725 9.70107341 4.00065842 29.04893245 2.77164622 1.60027464 29.04940281 15.24452096 8.80180755 29.04899317 13.85862210 6.40131421 29.04943215 12.47283721 8.80152104 29.04896353 5.54354473 6.40127821 29.04946120 8.31552107 1.60018208 29.04890572 6.92954942 4.00066879 29.04944261 5.54365865 1.60019620 29.04943273 4.15762148 4.00071593 29.04914802 12.47267656 7.20076949 2.26574923 11.08713492 4.80091120 2.26565103 9.70109348 7.20101509 2.26644445 2.77247331 4.80009593 2.26756559 11.08664488 9.60143354 2.26567195 4.15728754 2.40111811 2.26727216 2.77204153 0.00000115 2.26549618 1.38717524 2.40100788 2.26661412 8.31530848 4.80100549 2.26549154 6.92957253 7.20110468 2.26557898 5.54263632 4.80026098 2.26692411 4.15757524 7.20000242 2.26608856 9.70137847 2.39992924 2.26558654 8.31545871 0.00018608 2.26560484 6.92838469 2.40071887 2.26599530 11.08687660 0.00023697 2.26541397 5.53374846 3.19806700 4.53566458 4.15979395 5.58851290 4.54156018 2.78480055 3.20186143 4.54998858 12.47333961 5.59677329 4.52349191 6.93547321 0.79634966 4.51684065 11.09133087 7.99607094 4.52108869 4.15895251 0.79093698 4.52098817 13.86388173 7.99712654 4.51592956 9.70262463 5.59315793 4.52453140 8.32184193 3.18912816 4.51060949 6.93395386 5.60017204 4.51727295 11.09189225 3.19305307 4.51664542 8.31574813 7.99587018 4.52248727 1.38580202 0.79728946 4.51610620 5.54197549 7.99999346 4.51365476 9.70363482 0.79451375 4.52732479 6.95735154 3.98600868 6.78127845 5.55654806 1.56510507 6.81341042 4.15949306 3.98150537 6.88443136 8.32292318 1.58480090 6.83374304 5.55908407 6.40874542 6.81148395 15.24832787 8.79109434 6.82691311 13.85115646 6.40490029 6.81993966 12.47871543 8.78770298 6.82412437 2.76611475 1.56625390 6.81611520 12.45452154 3.99075808 6.82014971 11.08919154 1.58735932 6.82653368 9.70847752 3.98795376 6.82881633 9.70520317 8.78235137 6.82530622 8.32334415 6.39094590 6.83741207 6.93284622 8.78816069 6.82342740 11.08689605 6.39077566 6.82783785 7.22169489 3.38647460 9.60762299 7.21845092 4.89241740 9.24934460 5.18260981 4.14083174 9.39025925 3.78706934 4.90799282 9.32091666 6.77425998 4.23125854 9.82340134 4.21538201 4.05259496 9.11729036 8.47531844 4.46736388 11.73481982 6.44244536 5.70629850 12.50360789 7.04756509 4.55075323 11.91930001 -------------------------------------------------------------------------------------------------------- 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) : 0.4223628E+04 (-0.2538766E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.229336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004250 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793203 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400445.49658639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48621866 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00089826 eigenvalues EBANDS = 2457.44659270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.62760317 eV energy without entropy = 4223.62670491 energy(sigma->0) = 4223.62730375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4327911E+04 (-0.3930744E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.229336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004250 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793203 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400445.49658639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48621866 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00173633 eigenvalues EBANDS = -1870.46210584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.28372995 eV energy without entropy = -104.28199362 energy(sigma->0) = -104.28315117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3218660E+03 (-0.3013646E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.229336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004250 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793203 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400445.49658639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48621866 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01391178 eigenvalues EBANDS = -2192.34380085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.14977686 eV energy without entropy = -426.16368864 energy(sigma->0) = -426.15441412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.8454441E+01 (-0.8338840E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.229336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004250 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793203 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400445.49658639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48621866 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01199120 eigenvalues EBANDS = -2200.79632120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.60421778 eV energy without entropy = -434.61620899 energy(sigma->0) = -434.60821485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.2846519E+00 (-0.2839085E+00) number of electron 674.0000014 magnetization 69.8444040 augmentation part 188.5844344 magnetization 54.0912418 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.229336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10180E+02 rms(broyden)= 0.10179E+02 rms(prec ) = 0.10247E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793203 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400445.49658639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48621866 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01189054 eigenvalues EBANDS = -2201.08087242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.88886967 eV energy without entropy = -434.90076020 energy(sigma->0) = -434.89283318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9694 total energy-change (2. order) : 0.5205673E+02 (-0.1082961E+02) number of electron 674.0000015 magnetization 66.7726059 augmentation part 199.0090033 magnetization 49.3092498 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.538229 electrons x Angstroem Tr[quadrupol] -14394.454714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008475 eV added-field ion interaction 9.751135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70540E+01 rms(broyden)= 0.70536E+01 rms(prec ) = 0.74326E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9753 0.9753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.39484167 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399662.24838841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.95578751 PAW double counting = 52255.23071828 -50547.06616011 entropy T*S EENTRO = 0.00563479 eigenvalues EBANDS = -2858.79519688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83213893 eV energy without entropy = -382.83777372 energy(sigma->0) = -382.83401719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.3559654E+03 (-0.3711627E+02) number of electron 674.0000013 magnetization 65.1044110 augmentation part 183.2676525 magnetization 45.5659256 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -5.786959 electrons x Angstroem Tr[quadrupol] -14411.745696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.979713 eV added-field ion interaction -122.108827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13962E+02 rms(broyden)= 0.13961E+02 rms(prec ) = 0.18384E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6758 1.1656 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1230.56364256 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400477.25922961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.25948786 PAW double counting = 56878.60102809 -55209.77938000 entropy T*S EENTRO = 0.00152868 eigenvalues EBANDS = -2215.87521029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -738.79750849 eV energy without entropy = -738.79903717 energy(sigma->0) = -738.79801805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10146 total energy-change (2. order) : 0.2306824E+03 (-0.1188137E+02) number of electron 674.0000015 magnetization 62.6534060 augmentation part 196.9392194 magnetization 49.6796550 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 3.070384 electrons x Angstroem Tr[quadrupol] -14408.524316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.275793 eV added-field ion interaction 83.108878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91817E+01 rms(broyden)= 0.91813E+01 rms(prec ) = 0.10620E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6712 1.4885 0.3640 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.48526703 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400114.15584644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.62156385 PAW double counting = 59055.27695823 -57412.85941935 entropy T*S EENTRO = -0.01927829 eigenvalues EBANDS = -2528.15493455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -508.11506531 eV energy without entropy = -508.09578702 energy(sigma->0) = -508.10863921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10231 total energy-change (2. order) : 0.1062193E+03 (-0.6661588E+01) number of electron 674.0000015 magnetization 60.5550080 augmentation part 201.6890007 magnetization 47.9156933 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.549575 electrons x Angstroem Tr[quadrupol] -14386.972943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008836 eV added-field ion interaction 9.956697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50357E+01 rms(broyden)= 0.50355E+01 rms(prec ) = 0.62544E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7137 1.7449 0.4910 0.4910 0.1277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.60004332 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399503.50020431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.08919759 PAW double counting = 61480.19811652 -59863.52692594 entropy T*S EENTRO = 0.01952720 eigenvalues EBANDS = -2937.46616837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.89578978 eV energy without entropy = -401.91531698 energy(sigma->0) = -401.90229884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10171 total energy-change (2. order) : 0.9621802E+01 (-0.4059014E+01) number of electron 674.0000015 magnetization 58.9837930 augmentation part 200.3770106 magnetization 43.9955691 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -1.412632 electrons x Angstroem Tr[quadrupol] -14402.769598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.058379 eV added-field ion interaction -34.022244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44402E+01 rms(broyden)= 0.44398E+01 rms(prec ) = 0.62222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6893 1.9120 0.6375 0.3822 0.3822 0.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.57155866 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399923.81841886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.96321124 PAW double counting = 61792.16684796 -60167.13480508 entropy T*S EENTRO = -0.02140841 eigenvalues EBANDS = -2473.69159788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.27398817 eV energy without entropy = -392.25257977 energy(sigma->0) = -392.26685204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10283 total energy-change (2. order) : 0.1949731E+01 (-0.2279827E+01) number of electron 674.0000016 magnetization 56.7430601 augmentation part 200.2367509 magnetization 41.3183440 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.347928 electrons x Angstroem Tr[quadrupol] -14413.483640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003541 eV added-field ion interaction 11.493848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45768E+01 rms(broyden)= 0.45764E+01 rms(prec ) = 0.60247E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7008 2.2620 0.7804 0.4212 0.4212 0.1384 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.14248888 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400158.21235257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66387311 PAW double counting = 62235.37772923 -60610.86385201 entropy T*S EENTRO = -0.01155526 eigenvalues EBANDS = -2285.11121258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.32425698 eV energy without entropy = -390.31270172 energy(sigma->0) = -390.32040523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9932 total energy-change (2. order) : 0.1282678E+02 (-0.6662786E+00) number of electron 674.0000015 magnetization 56.1226953 augmentation part 200.3810206 magnetization 41.4486123 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.758027 electrons x Angstroem Tr[quadrupol] -14407.785945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016810 eV added-field ion interaction 29.564833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29219E+01 rms(broyden)= 0.29218E+01 rms(prec ) = 0.36073E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6507 2.0625 0.7129 0.7129 0.3581 0.3581 0.1358 0.2143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.20020494 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400041.53698994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.13845076 PAW double counting = 63190.54330954 -61576.31190003 entropy T*S EENTRO = 0.00012695 eigenvalues EBANDS = -2395.22129994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.49747351 eV energy without entropy = -377.49760045 energy(sigma->0) = -377.49751582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10102 total energy-change (2. order) : 0.2701747E+01 (-0.2713517E+00) number of electron 674.0000015 magnetization 55.4966524 augmentation part 200.8703611 magnetization 39.7127882 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.798449 electrons x Angstroem Tr[quadrupol] -14403.890771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018651 eV added-field ion interaction 21.612360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24366E+01 rms(broyden)= 0.24366E+01 rms(prec ) = 0.31295E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6002 2.0502 0.6766 0.6766 0.3957 0.3957 0.2856 0.1369 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.24589137 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399952.20252768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99503316 PAW double counting = 62763.79665153 -61145.97469242 entropy T*S EENTRO = -0.00543982 eigenvalues EBANDS = -2478.34126711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.79572676 eV energy without entropy = -374.79028694 energy(sigma->0) = -374.79391349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10239 total energy-change (2. order) : 0.4206957E+00 (-0.1371166E+00) number of electron 674.0000015 magnetization 54.2523538 augmentation part 200.9776397 magnetization 38.4566147 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.775042 electrons x Angstroem Tr[quadrupol] -14400.993890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017573 eV added-field ion interaction 20.978779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15628E+01 rms(broyden)= 0.15628E+01 rms(prec ) = 0.18678E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5856 2.1030 0.6592 0.6592 0.5431 0.3708 0.3708 0.1363 0.2140 0.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.61338786 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399887.77910437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.80527898 PAW double counting = 62680.32260419 -61061.70232902 entropy T*S EENTRO = -0.01080625 eigenvalues EBANDS = -2540.31468667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.37503106 eV energy without entropy = -374.36422481 energy(sigma->0) = -374.37142898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10410 total energy-change (2. order) :-0.2818204E+01 (-0.1144741E+00) number of electron 674.0000015 magnetization 51.9997445 augmentation part 201.0287012 magnetization 36.1983617 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.760822 electrons x Angstroem Tr[quadrupol] -14398.120157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016934 eV added-field ion interaction 27.403859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11684E+01 rms(broyden)= 0.11683E+01 rms(prec ) = 0.12481E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6200 2.1336 0.7938 0.7938 0.5913 0.5913 0.3778 0.3778 0.1364 0.1948 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.03910655 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399827.22892225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.67653597 PAW double counting = 62853.66483877 -61236.85100355 entropy T*S EENTRO = -0.00587983 eigenvalues EBANDS = -2605.17853462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.19323476 eV energy without entropy = -377.18735493 energy(sigma->0) = -377.19127482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10745 total energy-change (2. order) :-0.6517086E+01 (-0.1299627E+00) number of electron 674.0000015 magnetization 49.9277330 augmentation part 200.8424252 magnetization 35.2969141 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.782966 electrons x Angstroem Tr[quadrupol] -14396.768897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017934 eV added-field ion interaction 23.529330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17238E+01 rms(broyden)= 0.17238E+01 rms(prec ) = 0.21174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6313 1.9628 0.9431 0.9431 0.7509 0.7509 0.3584 0.3584 0.3366 0.1364 0.2162 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.16357803 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399828.29999836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.24778856 PAW double counting = 62936.34298060 -61319.78756237 entropy T*S EENTRO = -0.02216776 eigenvalues EBANDS = -2603.04556381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71032090 eV energy without entropy = -383.68815314 energy(sigma->0) = -383.70293165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10650 total energy-change (2. order) :-0.2103807E+01 (-0.1074437E+00) number of electron 674.0000015 magnetization 47.8199631 augmentation part 200.5210756 magnetization 32.5452387 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.618746 electrons x Angstroem Tr[quadrupol] -14398.466921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011200 eV added-field ion interaction 20.440354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14207E+01 rms(broyden)= 0.14207E+01 rms(prec ) = 0.18222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6547 1.7330 1.7330 0.7177 0.7177 0.8449 0.6252 0.3610 0.3610 0.1364 0.2382 0.1997 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.08133605 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399888.35796937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.30678767 PAW double counting = 62764.57317255 -61145.13262249 entropy T*S EENTRO = -0.01057032 eigenvalues EBANDS = -2543.96488658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.81412827 eV energy without entropy = -385.80355795 energy(sigma->0) = -385.81060483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10883 total energy-change (2. order) :-0.3166998E+01 (-0.1054354E+00) number of electron 674.0000015 magnetization 44.4365734 augmentation part 200.2596998 magnetization 29.4771483 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.537882 electrons x Angstroem Tr[quadrupol] -14400.312826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008464 eV added-field ion interaction 14.559353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10335E+01 rms(broyden)= 0.10334E+01 rms(prec ) = 0.12962E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6903 2.0378 2.0378 1.0084 0.7046 0.7046 0.6749 0.3663 0.3663 0.3195 0.1364 0.2307 0.2032 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.20307101 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399942.18666863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.77744051 PAW double counting = 62708.06654458 -61087.30621225 entropy T*S EENTRO = -0.01053849 eigenvalues EBANDS = -2486.21538675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.98112581 eV energy without entropy = -388.97058732 energy(sigma->0) = -388.97761298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11502 total energy-change (2. order) :-0.4949447E+01 (-0.1567765E+00) number of electron 674.0000015 magnetization 41.7104368 augmentation part 200.2209099 magnetization 27.8262560 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.554887 electrons x Angstroem Tr[quadrupol] -14401.238872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009008 eV added-field ion interaction 15.019621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71284E+00 rms(broyden)= 0.71281E+00 rms(prec ) = 0.82579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7056 2.1678 2.1678 1.0706 0.7304 0.7304 0.7523 0.3715 0.3715 0.4203 0.3431 0.1364 0.2288 0.2025 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.66279573 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399961.07536089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.13102358 PAW double counting = 62683.97277439 -61063.17184120 entropy T*S EENTRO = -0.01237492 eigenvalues EBANDS = -2469.12821389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.93057299 eV energy without entropy = -393.91819807 energy(sigma->0) = -393.92644802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10973 total energy-change (2. order) :-0.3205982E+01 (-0.7812647E-01) number of electron 674.0000015 magnetization 38.7017978 augmentation part 200.3635244 magnetization 25.8756936 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.626844 electrons x Angstroem Tr[quadrupol] -14401.009591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011495 eV added-field ion interaction 24.448396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69214E+00 rms(broyden)= 0.69213E+00 rms(prec ) = 0.78901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7110 2.5282 1.9759 0.9752 0.9752 0.7751 0.7751 0.4411 0.4411 0.3656 0.3656 0.2986 0.1364 0.2251 0.2027 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.08908313 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399939.58317817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.82625937 PAW double counting = 62667.57401115 -61047.34390535 entropy T*S EENTRO = -0.01799423 eigenvalues EBANDS = -2500.37145472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.13655462 eV energy without entropy = -397.11856039 energy(sigma->0) = -397.13055654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11403 total energy-change (2. order) :-0.2560895E+01 (-0.8615877E-01) number of electron 674.0000015 magnetization 35.9947279 augmentation part 200.4616586 magnetization 24.4170920 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.668036 electrons x Angstroem Tr[quadrupol] -14400.937280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013056 eV added-field ion interaction 32.034450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71373E+00 rms(broyden)= 0.71372E+00 rms(prec ) = 0.81763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7256 2.7520 2.0181 0.9901 0.9901 0.8053 0.8053 0.5935 0.5935 0.3654 0.3654 0.3341 0.1364 0.2436 0.2304 0.2023 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.67357614 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399922.37384744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.21771568 PAW double counting = 62630.76778085 -61010.76891242 entropy T*S EENTRO = -0.01601533 eigenvalues EBANDS = -2525.88837171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.69745002 eV energy without entropy = -399.68143469 energy(sigma->0) = -399.69211158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11363 total energy-change (2. order) :-0.2144584E+01 (-0.6675893E-01) number of electron 674.0000015 magnetization 31.2280833 augmentation part 200.4130748 magnetization 20.6704309 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.665402 electrons x Angstroem Tr[quadrupol] -14400.915239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012953 eV added-field ion interaction 29.922846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71066E+00 rms(broyden)= 0.71065E+00 rms(prec ) = 0.82188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8027 3.5670 2.2086 1.3030 1.3030 0.7291 0.7291 0.7132 0.7132 0.3673 0.3673 0.3986 0.1364 0.2938 0.2304 0.1841 0.2007 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.56207472 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399921.66257138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.84112841 PAW double counting = 62580.37615034 -60960.11250397 entropy T*S EENTRO = -0.01332143 eigenvalues EBANDS = -2525.52361499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.84203407 eV energy without entropy = -401.82871265 energy(sigma->0) = -401.83759360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12415 total energy-change (2. order) :-0.3477958E+01 (-0.1485411E+00) number of electron 674.0000015 magnetization 26.8366273 augmentation part 200.2171063 magnetization 18.1276669 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.578525 electrons x Angstroem Tr[quadrupol] -14401.762203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009791 eV added-field ion interaction 26.016009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71792E+00 rms(broyden)= 0.71791E+00 rms(prec ) = 0.85372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8811 4.9222 2.2959 1.4394 1.4394 0.7330 0.7330 0.7452 0.7452 0.4816 0.3673 0.3673 0.3455 0.3019 0.1364 0.2261 0.2027 0.1845 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.65839929 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399940.39438393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.47440395 PAW double counting = 62471.69083523 -60850.56287637 entropy T*S EENTRO = -0.02297732 eigenvalues EBANDS = -2504.85401741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.31999235 eV energy without entropy = -405.29701503 energy(sigma->0) = -405.31233324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12278 total energy-change (2. order) :-0.2571807E+01 (-0.1068046E+00) number of electron 674.0000015 magnetization 23.5038938 augmentation part 200.0572795 magnetization 16.8825494 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.446384 electrons x Angstroem Tr[quadrupol] -14403.266828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005829 eV added-field ion interaction 17.410044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67494E+00 rms(broyden)= 0.67493E+00 rms(prec ) = 0.77108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8768 5.3540 2.3549 1.4831 1.4831 0.7365 0.7365 0.7646 0.7646 0.4711 0.3671 0.3671 0.3303 0.3236 0.1364 0.2233 0.2052 0.1976 0.1855 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.05639640 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399971.06226163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.52371497 PAW double counting = 62373.54967447 -60751.86174660 entropy T*S EENTRO = -0.02379194 eigenvalues EBANDS = -2466.76440945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.89179956 eV energy without entropy = -407.86800762 energy(sigma->0) = -407.88386891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11559 total energy-change (2. order) :-0.1642697E+01 (-0.4781130E-01) number of electron 674.0000015 magnetization 23.6378994 augmentation part 199.9760671 magnetization 18.5426816 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.319893 electrons x Angstroem Tr[quadrupol] -14404.736547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002994 eV added-field ion interaction 11.522146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59018E+00 rms(broyden)= 0.59018E+00 rms(prec ) = 0.64406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8394 5.3251 2.3425 1.4746 1.4746 0.7367 0.7367 0.7629 0.7629 0.4818 0.3671 0.3671 0.3487 0.3155 0.1364 0.2236 0.2236 0.2018 0.1837 0.1884 0.1347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.17133414 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399995.14807499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.15278690 PAW double counting = 62296.19655285 -60674.11021379 entropy T*S EENTRO = -0.02178361 eigenvalues EBANDS = -2437.46572271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.53449701 eV energy without entropy = -409.51271339 energy(sigma->0) = -409.52723580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10614 total energy-change (2. order) :-0.1723339E-02 (-0.1940041E-02) number of electron 674.0000015 magnetization 23.5133655 augmentation part 199.9786661 magnetization 18.3580000 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.326624 electrons x Angstroem Tr[quadrupol] -14404.642004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003121 eV added-field ion interaction 10.790055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59046E+00 rms(broyden)= 0.59046E+00 rms(prec ) = 0.64513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8116 5.3439 2.3391 1.4779 1.4779 0.7364 0.7364 0.7619 0.7619 0.4833 0.3671 0.3671 0.3523 0.3131 0.1364 0.2272 0.2272 0.2021 0.1840 0.1891 0.1796 0.1796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.43911584 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399994.25420529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.13950056 PAW double counting = 62298.63016312 -60676.56593502 entropy T*S EENTRO = -0.02222489 eigenvalues EBANDS = -2437.59325887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.53622035 eV energy without entropy = -409.51399545 energy(sigma->0) = -409.52881205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11220 total energy-change (2. order) :-0.4139805E-01 (-0.6047355E-03) number of electron 674.0000015 magnetization 23.0956362 augmentation part 199.9757464 magnetization 17.9963411 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.329277 electrons x Angstroem Tr[quadrupol] -14405.488318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003172 eV added-field ion interaction 24.631797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58876E+00 rms(broyden)= 0.58876E+00 rms(prec ) = 0.64249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8010 5.3687 2.3356 1.4798 1.4798 0.7361 0.7361 0.7620 0.7620 0.3796 0.3796 0.4859 0.3671 0.3671 0.3561 0.3131 0.1364 0.2284 0.2284 0.2020 0.1838 0.1886 0.1455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.28080698 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399994.59080024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.10613185 PAW double counting = 62299.26944273 -60677.20961421 entropy T*S EENTRO = -0.02203392 eigenvalues EBANDS = -2451.10217580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.57761840 eV energy without entropy = -409.55558448 energy(sigma->0) = -409.57027376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10479 total energy-change (2. order) :-0.1101290E+00 (-0.5538021E-03) number of electron 674.0000015 magnetization 22.3928314 augmentation part 199.9753846 magnetization 17.4756905 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.338097 electrons x Angstroem Tr[quadrupol] -14405.899627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003344 eV added-field ion interaction 32.352863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58380E+00 rms(broyden)= 0.58380E+00 rms(prec ) = 0.63778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7690 5.3616 2.3366 1.4792 1.4792 0.7361 0.7361 0.7617 0.7617 0.4862 0.3105 0.3105 0.3671 0.3671 0.3562 0.1976 0.3126 0.1364 0.2288 0.2288 0.2021 0.1837 0.1885 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.00170109 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399994.04104130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.00423027 PAW double counting = 62302.74452862 -60680.73062962 entropy T*S EENTRO = -0.02100019 eigenvalues EBANDS = -2459.33616048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.68774740 eV energy without entropy = -409.66674721 energy(sigma->0) = -409.68074734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11243 total energy-change (2. order) :-0.2175669E+00 (-0.1007278E-02) number of electron 674.0000015 magnetization 22.1697665 augmentation part 199.9742087 magnetization 17.5711105 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.337843 electrons x Angstroem Tr[quadrupol] -14406.104060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003339 eV added-field ion interaction 36.360547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58218E+00 rms(broyden)= 0.58218E+00 rms(prec ) = 0.63699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7812 5.3780 2.3352 1.4795 1.4795 0.6363 0.6363 0.7365 0.7365 0.7610 0.7610 0.4869 0.3671 0.3671 0.2891 0.2891 0.3564 0.3105 0.1364 0.2315 0.2315 0.2023 0.1840 0.1891 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.00938998 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399994.43840005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.80183669 PAW double counting = 62301.00572676 -60679.02343687 entropy T*S EENTRO = -0.01884432 eigenvalues EBANDS = -2462.93221068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.90531428 eV energy without entropy = -409.88646997 energy(sigma->0) = -409.89903284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.3532433E-01 (-0.1325966E-03) number of electron 674.0000015 magnetization 22.0081670 augmentation part 199.9739382 magnetization 17.5107786 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.342476 electrons x Angstroem Tr[quadrupol] -14406.262834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003431 eV added-field ion interaction 38.902714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57993E+00 rms(broyden)= 0.57993E+00 rms(prec ) = 0.63319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7882 5.3585 2.3296 1.4794 1.4794 0.9480 0.7362 0.7362 0.6249 0.6249 0.7626 0.7626 0.4806 0.3669 0.3669 0.3187 0.3187 0.3522 0.3109 0.1364 0.2383 0.2291 0.2024 0.1842 0.1895 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.55146495 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399994.58820087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.76744146 PAW double counting = 62299.73657582 -60677.75861852 entropy T*S EENTRO = -0.01830263 eigenvalues EBANDS = -2465.32162303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.94063861 eV energy without entropy = -409.92233598 energy(sigma->0) = -409.93453773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10503 total energy-change (2. order) :-0.4156160E-01 (-0.5820523E-04) number of electron 674.0000015 magnetization 22.0079317 augmentation part 199.9727006 magnetization 17.5874651 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.344689 electrons x Angstroem Tr[quadrupol] -14406.372818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003476 eV added-field ion interaction 40.182565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58050E+00 rms(broyden)= 0.58050E+00 rms(prec ) = 0.63354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8381 5.2935 2.1985 2.3107 1.4803 1.4803 0.8687 0.8687 0.7374 0.7374 0.7635 0.7635 0.4729 0.4230 0.4230 0.3674 0.3674 0.3549 0.3075 0.1364 0.2387 0.2327 0.2169 0.2026 0.1844 0.1898 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.83127119 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399994.71247753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.72659246 PAW double counting = 62297.62082790 -60675.63754554 entropy T*S EENTRO = -0.01771379 eigenvalues EBANDS = -2466.48377912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.98220021 eV energy without entropy = -409.96448642 energy(sigma->0) = -409.97629561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9208 total energy-change (2. order) : 0.1957913E-02 (-0.1012845E-04) number of electron 674.0000015 magnetization 21.5305676 augmentation part 199.9728118 magnetization 17.1093984 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.344675 electrons x Angstroem Tr[quadrupol] -14406.373384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003475 eV added-field ion interaction 40.180867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58043E+00 rms(broyden)= 0.58043E+00 rms(prec ) = 0.63348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8305 5.7728 2.2077 1.8919 1.4717 1.4717 1.0918 1.0918 0.7405 0.7405 0.7657 0.7657 0.4577 0.4577 0.3674 0.3674 0.4425 0.3551 0.1364 0.3138 0.2623 0.2623 0.2269 0.2025 0.1843 0.1897 0.1702 0.0150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.82957341 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399994.71265884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.72844955 PAW double counting = 62297.61856253 -60675.63564945 entropy T*S EENTRO = -0.01771719 eigenvalues EBANDS = -2466.48142652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.98024230 eV energy without entropy = -409.96252511 energy(sigma->0) = -409.97433657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17900 total energy-change (2. order) :-0.3249945E+00 (-0.3968900E-02) number of electron 674.0000015 magnetization 22.0255330 augmentation part 199.9737738 magnetization 17.4674335 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.238954 electrons x Angstroem Tr[quadrupol] -14405.572512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001670 eV added-field ion interaction 17.875089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61997E+00 rms(broyden)= 0.61997E+00 rms(prec ) = 0.72937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9541 7.3554 3.7743 1.9634 1.4560 1.4560 1.1892 1.1892 0.7484 0.7484 0.7817 0.7817 0.7593 0.5901 0.5901 0.3672 0.3672 0.3735 0.3146 0.1364 0.2814 0.2464 0.2464 0.2274 0.2024 0.1843 0.1898 0.1703 0.0241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.52560094 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399997.75005492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.65635677 PAW double counting = 62346.68481785 -60724.97671942 entropy T*S EENTRO = -0.01646386 eigenvalues EBANDS = -2441.11939834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.30523677 eV energy without entropy = -410.28877290 energy(sigma->0) = -410.29974881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1268409E+01 (-0.5440005E-01) number of electron 674.0000015 magnetization 23.3600185 augmentation part 199.9671562 magnetization 17.8586449 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.225214 electrons x Angstroem Tr[quadrupol] -14407.615458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001484 eV added-field ion interaction 12.143656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61208E+00 rms(broyden)= 0.61205E+00 rms(prec ) = 0.71897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9603 7.2140 4.7238 1.8964 1.5237 1.5237 1.1454 1.1454 0.7488 0.7488 0.8103 0.8103 0.7138 0.6244 0.6244 0.3672 0.3672 0.3868 0.1364 0.2995 0.2995 0.2458 0.2458 0.2500 0.2273 0.2024 0.1843 0.1897 0.1702 0.0239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.79435369 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400046.32747069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.12340154 PAW double counting = 62470.06816081 -60849.12058166 entropy T*S EENTRO = -0.02207540 eigenvalues EBANDS = -2386.78005791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.57364541 eV energy without entropy = -411.55157001 energy(sigma->0) = -411.56628694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1584295E+00 (-0.1173294E-01) number of electron 674.0000015 magnetization 24.9308348 augmentation part 199.9584647 magnetization 18.3419430 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.147914 electrons x Angstroem Tr[quadrupol] -14408.259754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000640 eV added-field ion interaction 5.768992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70666E+00 rms(broyden)= 0.70666E+00 rms(prec ) = 0.84033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9839 7.1579 5.8081 1.8614 1.5804 1.5804 1.1118 1.1118 0.7480 0.7480 0.8185 0.8185 0.7188 0.7188 0.5658 0.3673 0.3673 0.4130 0.4130 0.3782 0.3180 0.1364 0.2781 0.2501 0.2501 0.2274 0.2024 0.1843 0.1897 0.1703 0.0239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.42053368 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400067.97686714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.66752544 PAW double counting = 62553.24229245 -60932.74169448 entropy T*S EENTRO = -0.01999816 eigenvalues EBANDS = -2358.69763193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.41521593 eV energy without entropy = -411.39521777 energy(sigma->0) = -411.40854988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) : 0.1074534E+01 (-0.9974769E-02) number of electron 674.0000015 magnetization 26.3847302 augmentation part 199.9690370 magnetization 18.6004070 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.033558 electrons x Angstroem Tr[quadrupol] -14408.589058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.008480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72764E+00 rms(broyden)= 0.72763E+00 rms(prec ) = 0.80724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0447 7.8455 6.9506 1.8377 1.5690 1.5690 1.2240 1.2240 1.0026 1.0026 0.7464 0.7464 0.7387 0.7387 0.6310 0.4962 0.4962 0.3673 0.3673 0.3587 0.3286 0.1364 0.2808 0.2493 0.2493 0.2277 0.2296 0.2024 0.1843 0.1897 0.1703 0.0239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66062901 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400079.83341200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.96361176 PAW double counting = 62636.30125540 -61016.32091788 entropy T*S EENTRO = -0.01438796 eigenvalues EBANDS = -2341.78808434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.34068180 eV energy without entropy = -410.32629384 energy(sigma->0) = -410.33588581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.3898527E+00 (-0.3268638E-01) number of electron 674.0000015 magnetization 28.0597968 augmentation part 200.0374819 magnetization 19.3093792 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.153032 electrons x Angstroem Tr[quadrupol] -14409.263399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000685 eV added-field ion interaction -4.142270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83758E+00 rms(broyden)= 0.83757E+00 rms(prec ) = 0.87969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0924 8.4540 8.0693 1.6770 1.6771 1.6771 1.4792 1.4792 0.9621 0.9621 0.7466 0.7466 0.7229 0.7229 0.6485 0.5437 0.5437 0.3673 0.3673 0.3777 0.1364 0.3049 0.3049 0.2686 0.2686 0.2531 0.2273 0.2024 0.1843 0.1897 0.1703 0.1987 0.0239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.50922669 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400090.08462550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.86121944 PAW double counting = 62750.65060720 -61131.66093927 entropy T*S EENTRO = -0.01501989 eigenvalues EBANDS = -2325.90192203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.95082914 eV energy without entropy = -409.93580926 energy(sigma->0) = -409.94582251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2156295E+00 (-0.2720686E-01) number of electron 674.0000015 magnetization 31.4410126 augmentation part 200.0912591 magnetization 22.0781182 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.247796 electrons x Angstroem Tr[quadrupol] -14409.789400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001796 eV added-field ion interaction -5.967984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99628E+00 rms(broyden)= 0.99628E+00 rms(prec ) = 0.10386E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1161 9.5159 8.1736 1.9883 1.9883 1.4971 1.4971 1.4376 0.9462 0.9462 0.7471 0.7471 0.6647 0.6647 0.6343 0.6343 0.6187 0.3673 0.3673 0.3838 0.3077 0.3077 0.1364 0.2975 0.2975 0.2490 0.2267 0.2213 0.1703 0.1843 0.1897 0.2023 0.1983 0.0239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.68240180 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400097.97258451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.62930929 PAW double counting = 62879.37124815 -61261.39712936 entropy T*S EENTRO = -0.01301721 eigenvalues EBANDS = -2315.72605205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.73519967 eV energy without entropy = -409.72218246 energy(sigma->0) = -409.73086060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.7964933E+00 (-0.2007326E-01) number of electron 674.0000015 magnetization 29.2742447 augmentation part 200.0736724 magnetization 19.2472659 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.258480 electrons x Angstroem Tr[quadrupol] -14410.048681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001955 eV added-field ion interaction -3.911702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11997E+01 rms(broyden)= 0.11997E+01 rms(prec ) = 0.12436E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0737 8.7345 8.3188 1.8817 1.8817 1.4957 1.4957 1.5346 0.9713 0.9713 0.7468 0.7468 0.7048 0.7048 0.6112 0.6112 0.6105 0.3023 0.3673 0.3673 0.3975 0.3239 0.3239 0.1364 0.2914 0.2914 0.2456 0.2456 0.2275 0.2024 0.1843 0.1703 0.1897 0.1945 0.0239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.73852500 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400105.31562482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.02652289 PAW double counting = 63041.92659528 -61424.90115725 entropy T*S EENTRO = -0.00868087 eigenvalues EBANDS = -2310.09551079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.93870635 eV energy without entropy = -408.93002548 energy(sigma->0) = -408.93581273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17919 total energy-change (2. order) :-0.1717129E+00 (-0.7634879E-02) number of electron 674.0000015 magnetization 25.2769675 augmentation part 200.0860683 magnetization 15.6869821 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.255320 electrons x Angstroem Tr[quadrupol] -14410.203909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001907 eV added-field ion interaction -3.102105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10790E+01 rms(broyden)= 0.10790E+01 rms(prec ) = 0.11203E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0697 9.8731 7.0285 1.9206 1.9206 1.6028 1.4558 1.4558 1.0040 1.0040 0.8103 0.7469 0.7469 0.7129 0.7129 0.6243 0.6243 0.6063 0.3673 0.3673 0.3963 0.3963 0.3605 0.3262 0.1364 0.0239 0.2805 0.2580 0.2580 0.2506 0.2274 0.2024 0.1843 0.1703 0.1897 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.54817016 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400100.40187786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.49511261 PAW double counting = 62950.79629287 -61333.25317072 entropy T*S EENTRO = -0.00662228 eigenvalues EBANDS = -2315.97894821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.11041920 eV energy without entropy = -409.10379692 energy(sigma->0) = -409.10821178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.7332936E+00 (-0.1721618E-01) number of electron 674.0000015 magnetization 20.9329083 augmentation part 200.0780310 magnetization 12.2302426 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.299239 electrons x Angstroem Tr[quadrupol] -14410.278372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002620 eV added-field ion interaction -7.206960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89768E+00 rms(broyden)= 0.89768E+00 rms(prec ) = 0.92828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1059 12.4175 5.4352 2.1054 2.1054 1.3766 1.3840 1.3840 1.4098 1.0646 1.0646 0.7473 0.7473 0.8343 0.8343 0.6763 0.6763 0.5375 0.4633 0.4633 0.3673 0.3673 0.3502 0.1364 0.3191 0.2904 0.2797 0.2797 0.2591 0.2274 0.2439 0.2024 0.1843 0.1703 0.1897 0.1932 0.0239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.44260233 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400093.99956271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.09501839 PAW double counting = 62806.60904346 -61188.26703238 entropy T*S EENTRO = -0.01536169 eigenvalues EBANDS = -2318.39904438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.84371277 eV energy without entropy = -409.82835108 energy(sigma->0) = -409.83859221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1196916E+01 (-0.1876889E-01) number of electron 674.0000015 magnetization 19.3551357 augmentation part 200.0823049 magnetization 11.9586006 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.319446 electrons x Angstroem Tr[quadrupol] -14411.015591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002985 eV added-field ion interaction -9.599833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72780E+00 rms(broyden)= 0.72779E+00 rms(prec ) = 0.75818E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0966 13.1912 4.7085 2.1255 2.1255 1.6855 1.3565 1.3565 1.3748 1.0922 1.0922 0.8687 0.8687 0.7474 0.7474 0.6548 0.6548 0.5208 0.4725 0.4725 0.3673 0.3673 0.3645 0.3500 0.3500 0.1364 0.3036 0.2652 0.2652 0.2497 0.2497 0.2274 0.2024 0.1843 0.1703 0.1897 0.1930 0.0239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.04936345 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400085.55999414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.16721372 PAW double counting = 62663.65745355 -61044.69574225 entropy T*S EENTRO = -0.01001068 eigenvalues EBANDS = -2324.33953710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.04062924 eV energy without entropy = -411.03061856 energy(sigma->0) = -411.03729235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17916 total energy-change (2. order) :-0.7433228E+00 (-0.5087192E-02) number of electron 674.0000015 magnetization 16.1403035 augmentation part 200.0671773 magnetization 9.6002559 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.284087 electrons x Angstroem Tr[quadrupol] -14411.059744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002361 eV added-field ion interaction -7.689650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64820E+00 rms(broyden)= 0.64820E+00 rms(prec ) = 0.68884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1030 14.5137 2.8327 2.8327 2.0694 2.0694 1.5593 1.3867 1.3867 1.1257 1.1257 0.7473 0.7473 0.7976 0.7976 0.7152 0.7152 0.5688 0.5531 0.5531 0.3673 0.3673 0.3885 0.3885 0.3560 0.1364 0.0239 0.3183 0.2756 0.2756 0.2558 0.2558 0.2274 0.2396 0.2024 0.1843 0.1703 0.1897 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.96017087 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400077.81810556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.10243539 PAW double counting = 62596.35633938 -60977.08978315 entropy T*S EENTRO = -0.01739051 eigenvalues EBANDS = -2333.96824269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.78395205 eV energy without entropy = -411.76656154 energy(sigma->0) = -411.77815521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.8526332E+00 (-0.1004083E-01) number of electron 674.0000015 magnetization 12.1750231 augmentation part 200.0233496 magnetization 7.6628793 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.263253 electrons x Angstroem Tr[quadrupol] -14411.053834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002027 eV added-field ion interaction -6.340272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54360E+00 rms(broyden)= 0.54359E+00 rms(prec ) = 0.57936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 15.9895 2.7963 2.7963 1.9929 1.9929 1.7361 1.3304 1.3304 1.2474 1.2474 0.8562 0.8562 0.7458 0.7458 0.7180 0.7180 0.5703 0.5703 0.5515 0.3673 0.3673 0.4360 0.4360 0.3527 0.3172 0.3172 0.1364 0.0239 0.2940 0.2577 0.2577 0.2460 0.2274 0.2349 0.2024 0.1843 0.1703 0.1897 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.30988261 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400062.55144730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.75673625 PAW double counting = 62488.46696147 -60868.63112720 entropy T*S EENTRO = -0.02301560 eigenvalues EBANDS = -2350.65519970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.63658524 eV energy without entropy = -412.61356965 energy(sigma->0) = -412.62891338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1266866E+01 (-0.1315991E-01) number of electron 674.0000015 magnetization 8.6728522 augmentation part 199.9939066 magnetization 6.2434797 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.245204 electrons x Angstroem Tr[quadrupol] -14411.263781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001759 eV added-field ion interaction -5.905556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50390E+00 rms(broyden)= 0.50389E+00 rms(prec ) = 0.54531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1191 16.5769 2.7663 2.7663 1.9454 1.8586 1.8586 1.3130 1.3130 1.3123 1.3123 0.8700 0.8700 0.7459 0.7459 0.7186 0.7186 0.5577 0.5577 0.5514 0.4504 0.4504 0.3673 0.3673 0.3518 0.3241 0.3241 0.1364 0.0239 0.2955 0.2572 0.2572 0.2467 0.2274 0.2343 0.2024 0.1843 0.1703 0.1897 0.1930 0.1525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.74486735 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400048.70181550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.09238848 PAW double counting = 62359.04822464 -60738.52745744 entropy T*S EENTRO = -0.00558300 eigenvalues EBANDS = -2365.24469978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.90345104 eV energy without entropy = -413.89786804 energy(sigma->0) = -413.90159004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1425068E+01 (-0.1161492E-01) number of electron 674.0000015 magnetization 7.9421308 augmentation part 199.9871168 magnetization 6.4882534 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.213804 electrons x Angstroem Tr[quadrupol] -14411.439679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001337 eV added-field ion interaction -5.149331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42252E+00 rms(broyden)= 0.42252E+00 rms(prec ) = 0.48415E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0919 16.5798 2.7661 2.7661 1.9464 1.8575 1.8575 1.3133 1.3133 1.3122 1.3122 0.8699 0.8699 0.7459 0.7459 0.7187 0.7187 0.5572 0.5572 0.5518 0.4504 0.4504 0.3673 0.3673 0.3517 0.3241 0.3241 0.1364 0.0044 0.0239 0.2955 0.2572 0.2572 0.2467 0.2274 0.2342 0.2024 0.1843 0.1703 0.1897 0.1930 0.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.50151340 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400037.21687124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41578088 PAW double counting = 62237.56317694 -60616.39013253 entropy T*S EENTRO = 0.01315392 eigenvalues EBANDS = -2377.90576496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32851939 eV energy without entropy = -415.34167331 energy(sigma->0) = -415.33290403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17082 total energy-change (2. order) :-0.3381795E+00 (-0.7802834E-03) number of electron 674.0000015 magnetization 7.9191036 augmentation part 199.9875196 magnetization 6.5798358 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.202569 electrons x Angstroem Tr[quadrupol] -14411.428606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001200 eV added-field ion interaction -4.878745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40146E+00 rms(broyden)= 0.40146E+00 rms(prec ) = 0.46815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0800 16.5882 2.7747 2.7747 1.8970 1.8970 1.8714 1.3080 1.3080 1.3160 1.3160 0.8658 0.8658 0.7458 0.7458 0.7193 0.7193 0.5558 0.5558 0.5518 0.4644 0.4644 0.3673 0.3673 0.2640 0.2640 0.3504 0.3259 0.3259 0.1364 0.0239 0.2933 0.2585 0.2585 0.2477 0.2274 0.2369 0.2024 0.1843 0.1897 0.1930 0.1703 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.77223672 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400033.85722107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.02743312 PAW double counting = 62211.05391275 -60589.74169450 entropy T*S EENTRO = 0.01460578 eigenvalues EBANDS = -2381.62659585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66669885 eV energy without entropy = -415.68130463 energy(sigma->0) = -415.67156745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11050 total energy-change (2. order) : 0.1107653E-01 (-0.2126254E-04) number of electron 674.0000015 magnetization 4.7826731 augmentation part 199.9889887 magnetization 3.4496783 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.200021 electrons x Angstroem Tr[quadrupol] -14411.378304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001170 eV added-field ion interaction -4.817364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39744E+00 rms(broyden)= 0.39744E+00 rms(prec ) = 0.46210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1172 17.6695 2.7306 2.7306 2.1281 2.1281 1.5354 1.3417 1.3417 1.3128 1.3128 0.7916 0.7916 0.8758 0.8758 0.7454 0.7454 0.7184 0.7184 0.5970 0.5970 0.5346 0.4909 0.4909 0.3673 0.3673 0.3612 0.3343 0.3343 0.0239 0.1364 0.2986 0.2693 0.2693 0.2274 0.2509 0.2509 0.2413 0.2024 0.1843 0.1897 0.1930 0.1703 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.83364750 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400032.40300577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.02770849 PAW double counting = 62211.31987657 -60590.01596118 entropy T*S EENTRO = 0.01467977 eigenvalues EBANDS = -2383.12319191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65562232 eV energy without entropy = -415.67030209 energy(sigma->0) = -415.66051558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1193095E+00 (-0.1026071E-01) number of electron 674.0000015 magnetization 2.2815670 augmentation part 200.0316222 magnetization 1.4708204 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.144696 electrons x Angstroem Tr[quadrupol] -14410.622108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000613 eV added-field ion interaction -7.370347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31769E+00 rms(broyden)= 0.31768E+00 rms(prec ) = 0.37255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1406 18.6580 2.6064 2.6064 2.3125 2.3125 1.3878 1.3878 1.4525 1.3391 1.3391 1.0162 1.0162 0.9023 0.9023 0.7456 0.7456 0.6995 0.6995 0.6439 0.6439 0.5730 0.4876 0.4876 0.3673 0.3673 0.3797 0.3797 0.3320 0.3320 0.1364 0.0239 0.2847 0.2847 0.2584 0.2584 0.2274 0.2437 0.2399 0.2024 0.1843 0.1897 0.1930 0.1703 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.28122228 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -400000.17939538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56585941 PAW double counting = 62143.06250098 -60521.56316052 entropy T*S EENTRO = 0.00897024 eigenvalues EBANDS = -2412.64155302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77493181 eV energy without entropy = -415.78390204 energy(sigma->0) = -415.77792189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) : 0.4060008E+00 (-0.8821561E-02) number of electron 674.0000015 magnetization 3.0895476 augmentation part 200.0654275 magnetization 2.8922481 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.068843 electrons x Angstroem Tr[quadrupol] -14409.878940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction -2.685038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35049E+00 rms(broyden)= 0.35048E+00 rms(prec ) = 0.38768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0760 15.9955 2.4524 2.4524 2.7602 1.9238 1.9238 1.2576 1.2576 0.8666 0.8666 0.8179 0.8179 0.6999 0.6999 0.6149 0.6037 0.6037 0.4684 0.4684 0.0246 0.4651 0.4651 0.1048 0.3961 0.3961 0.3581 0.2975 0.2975 0.2950 0.1653 0.1696 0.2721 0.2721 0.1860 0.1929 0.1898 0.2223 0.2480 0.2333 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.96700556 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399964.74055545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.68504626 PAW double counting = 62090.71475338 -60469.06911586 entropy T*S EENTRO = 0.00206679 eigenvalues EBANDS = -2452.61875593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36893104 eV energy without entropy = -415.37099782 energy(sigma->0) = -415.36961997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.8846004E+00 (-0.1162514E-01) number of electron 674.0000015 magnetization -0.3266347 augmentation part 200.1250556 magnetization -0.4967890 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.163403 electrons x Angstroem Tr[quadrupol] -14407.086331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000781 eV added-field ion interaction 4.422967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44783E+00 rms(broyden)= 0.44783E+00 rms(prec ) = 0.46251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1665 19.7613 2.9981 2.3592 2.3592 1.9396 1.9396 1.2743 1.2743 0.8690 0.8690 0.7989 0.7989 0.8533 0.8533 0.6157 0.6157 0.6991 0.0240 0.4609 0.4609 0.5275 0.5275 0.1042 0.3965 0.3965 0.3586 0.3586 0.3709 0.1653 0.1697 0.1858 0.1898 0.1929 0.2926 0.2743 0.2743 0.2558 0.2558 0.2241 0.2412 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.07436763 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399895.93904383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28842929 PAW double counting = 62127.36027903 -60506.11019942 entropy T*S EENTRO = -0.00154298 eigenvalues EBANDS = -2527.84724455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48433062 eV energy without entropy = -414.48278763 energy(sigma->0) = -414.48381629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.3076957E+00 (-0.1355921E-01) number of electron 674.0000015 magnetization -0.8636507 augmentation part 200.1591305 magnetization -0.2099994 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.231435 electrons x Angstroem Tr[quadrupol] -14406.570460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001567 eV added-field ion interaction 9.717022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57532E+00 rms(broyden)= 0.57532E+00 rms(prec ) = 0.58850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1630 20.1854 3.0212 2.3913 2.3913 1.9518 1.9518 1.2775 1.2775 0.9037 0.9037 0.8105 0.8105 0.8897 0.8897 0.6997 0.6253 0.6253 0.4725 0.4725 0.5362 0.5362 0.0236 0.4345 0.4345 0.1384 0.1384 0.3407 0.3407 0.3702 0.1663 0.1695 0.1838 0.1899 0.1928 0.3028 0.2848 0.2848 0.2592 0.2592 0.2245 0.2401 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.36763663 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399860.72011363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.73842880 PAW double counting = 62017.82140904 -60396.05792015 entropy T*S EENTRO = 0.00790386 eigenvalues EBANDS = -2568.63999507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79202631 eV energy without entropy = -414.79993017 energy(sigma->0) = -414.79466093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16811 total energy-change (2. order) :-0.1258680E+00 (-0.5662718E-03) number of electron 674.0000015 magnetization -2.2377694 augmentation part 200.1761068 magnetization -1.4741919 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.260474 electrons x Angstroem Tr[quadrupol] -14406.271647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001985 eV added-field ion interaction 13.267725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59215E+00 rms(broyden)= 0.59215E+00 rms(prec ) = 0.60466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2252 22.7889 3.0351 2.2386 2.2386 2.0011 2.0011 1.3433 1.3433 1.0192 1.0192 0.8351 0.8351 0.8576 0.8576 0.7417 0.7417 0.7398 0.5606 0.5606 0.5566 0.5566 0.0241 0.4856 0.4856 0.1182 0.3741 0.3741 0.3704 0.3200 0.3200 0.1647 0.1696 0.2913 0.1870 0.1894 0.1931 0.2764 0.2655 0.2655 0.2187 0.2323 0.2460 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.91792189 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399846.72174810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53860223 PAW double counting = 62003.47170131 -60381.64389272 entropy T*S EENTRO = 0.01045955 eigenvalues EBANDS = -2586.18156268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91789432 eV energy without entropy = -414.92835387 energy(sigma->0) = -414.92138083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17899 total energy-change (2. order) :-0.2492124E+00 (-0.2636548E-02) number of electron 674.0000015 magnetization -3.3544288 augmentation part 200.1946332 magnetization -2.3767074 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.328965 electrons x Angstroem Tr[quadrupol] -14405.430214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003166 eV added-field ion interaction 15.774920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65247E+00 rms(broyden)= 0.65247E+00 rms(prec ) = 0.66513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2440 24.0386 3.0399 2.2251 2.2251 1.9789 1.9789 1.3232 1.3232 1.1987 1.1987 0.8339 0.8339 0.8757 0.8757 0.9307 0.6397 0.6397 0.6597 0.6597 0.5443 0.5443 0.0242 0.4482 0.4482 0.4296 0.4296 0.1092 0.3688 0.3273 0.3273 0.1650 0.1697 0.3116 0.1861 0.1930 0.1896 0.2744 0.2744 0.2743 0.2743 0.2231 0.2450 0.2380 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.42393604 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399818.85115460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.18117619 PAW double counting = 61960.17848138 -60338.07704067 entropy T*S EENTRO = 0.01484956 eigenvalues EBANDS = -2616.72797881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16710668 eV energy without entropy = -415.18195625 energy(sigma->0) = -415.17205654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17834 total energy-change (2. order) :-0.2104189E+00 (-0.1617776E-02) number of electron 674.0000015 magnetization -1.9361197 augmentation part 200.2020132 magnetization -0.8044144 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.387049 electrons x Angstroem Tr[quadrupol] -14404.735314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004383 eV added-field ion interaction 18.560246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69845E+00 rms(broyden)= 0.69845E+00 rms(prec ) = 0.71134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1627 20.4024 2.2160 2.2160 2.3100 1.3198 1.3198 1.4240 1.4240 1.0024 1.0024 1.0859 0.7372 0.7372 0.8407 0.6392 0.6392 0.5853 0.5853 0.0249 0.4831 0.4831 0.5034 0.0958 0.3887 0.3496 0.3496 0.1641 0.1703 0.2001 0.1894 0.1920 0.3240 0.2697 0.2697 0.2898 0.2898 0.2385 0.2385 0.2406 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.20804532 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399797.86203354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91107101 PAW double counting = 61928.60809876 -60306.28336063 entropy T*S EENTRO = 0.01512007 eigenvalues EBANDS = -2640.66509076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37752557 eV energy without entropy = -415.39264564 energy(sigma->0) = -415.38256559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17907 total energy-change (2. order) :-0.4583065E-01 (-0.3380537E-02) number of electron 674.0000015 magnetization -1.9111190 augmentation part 200.1709815 magnetization -1.0448431 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.406917 electrons x Angstroem Tr[quadrupol] -14404.297079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004844 eV added-field ion interaction 19.512981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61077E+00 rms(broyden)= 0.61077E+00 rms(prec ) = 0.62498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1732 21.1852 2.2181 2.2181 2.3043 1.3202 1.3202 1.4596 1.4596 1.2915 0.9995 0.9995 0.7371 0.7371 0.8028 0.6400 0.6400 0.6755 0.6206 0.4813 0.4813 0.4927 0.4927 0.0242 0.0938 0.3823 0.3475 0.3475 0.3260 0.1641 0.1703 0.1897 0.1919 0.2009 0.2908 0.2702 0.2702 0.2382 0.2382 0.2409 0.2714 0.2669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.16031913 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399797.99761092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.95106827 PAW double counting = 61981.51897558 -60359.34135913 entropy T*S EENTRO = 0.01454698 eigenvalues EBANDS = -2641.41992035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42335622 eV energy without entropy = -415.43790320 energy(sigma->0) = -415.42820521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16063 total energy-change (2. order) :-0.1558612E+00 (-0.4363933E-03) number of electron 674.0000015 magnetization -2.1580920 augmentation part 200.1805489 magnetization -1.2747383 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.428485 electrons x Angstroem Tr[quadrupol] -14403.778019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005371 eV added-field ion interaction 20.547222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59935E+00 rms(broyden)= 0.59935E+00 rms(prec ) = 0.61126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1804 21.8547 2.2200 2.2200 2.3086 1.6464 1.6464 1.3167 1.3167 0.9731 0.9731 1.1101 0.7530 0.7530 0.6392 0.6392 0.7624 0.7624 0.7377 0.0253 0.4947 0.4947 0.5012 0.5012 0.0894 0.3990 0.3990 0.3496 0.3496 0.3324 0.1645 0.1703 0.2012 0.1898 0.1918 0.2944 0.2704 0.2704 0.2347 0.2415 0.2415 0.2714 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.19403258 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399786.77683929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78221491 PAW double counting = 61992.33968224 -60370.22247362 entropy T*S EENTRO = 0.01391911 eigenvalues EBANDS = -2653.60037755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57921739 eV energy without entropy = -415.59313650 energy(sigma->0) = -415.58385709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15067 total energy-change (2. order) :-0.2164384E+00 (-0.2555304E-03) number of electron 674.0000015 magnetization -2.1315017 augmentation part 200.1859645 magnetization -1.2107491 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.458373 electrons x Angstroem Tr[quadrupol] -14402.683843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006147 eV added-field ion interaction 12.407200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60417E+00 rms(broyden)= 0.60417E+00 rms(prec ) = 0.61569E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1864 22.2066 2.2323 2.2323 2.3208 1.8968 1.8968 1.3038 1.3038 0.9994 0.9994 0.7572 0.7572 0.8285 0.8285 0.8337 0.8337 0.6390 0.6390 0.5913 0.5913 0.0253 0.4777 0.4777 0.5042 0.0906 0.4021 0.3533 0.3533 0.1644 0.1703 0.1898 0.1919 0.2013 0.3258 0.2948 0.2948 0.2753 0.2753 0.2382 0.2382 0.2430 0.2725 0.2641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.05323488 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399772.69307393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53915144 PAW double counting = 61990.99774957 -60368.86006927 entropy T*S EENTRO = 0.01474579 eigenvalues EBANDS = -2659.53801852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79565583 eV energy without entropy = -415.81040161 energy(sigma->0) = -415.80057109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15646 total energy-change (2. order) :-0.2627940E+00 (-0.4892463E-03) number of electron 674.0000015 magnetization -2.3200570 augmentation part 200.1862002 magnetization -1.3926826 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.467997 electrons x Angstroem Tr[quadrupol] -14401.569342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006407 eV added-field ion interaction 4.289774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59291E+00 rms(broyden)= 0.59291E+00 rms(prec ) = 0.60339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1999 22.7134 2.1959 2.1959 2.3982 2.0507 2.0507 1.3173 1.3173 1.0868 1.0868 0.9394 0.9394 0.7314 0.7314 0.8767 0.8767 0.6436 0.6436 0.6378 0.5661 0.5661 0.4937 0.4937 0.0246 0.4553 0.0913 0.3562 0.3428 0.3384 0.3384 0.1645 0.1703 0.1898 0.1918 0.2011 0.2897 0.2897 0.2752 0.2752 0.2374 0.2389 0.2422 0.2707 0.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.93554870 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399760.78674170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26816285 PAW double counting = 62002.57283563 -60380.48137550 entropy T*S EENTRO = 0.01450641 eigenvalues EBANDS = -2663.27201042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05844983 eV energy without entropy = -416.07295624 energy(sigma->0) = -416.06328530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15866 total energy-change (2. order) :-0.3506113E+00 (-0.7559457E-03) number of electron 674.0000015 magnetization -3.0141190 augmentation part 200.1847289 magnetization -2.0515354 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.480727 electrons x Angstroem Tr[quadrupol] -14400.812185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006761 eV added-field ion interaction 0.103553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58837E+00 rms(broyden)= 0.58837E+00 rms(prec ) = 0.59810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9339 9.7148 3.2777 2.2252 2.2252 2.2786 1.6033 1.1153 1.1153 1.0227 1.0227 0.8447 0.8447 0.7010 0.7010 0.7208 0.5713 0.5713 0.5947 0.5947 0.4764 0.4764 0.0257 0.0846 0.4039 0.3388 0.3388 0.3486 0.3373 0.1644 0.1702 0.1898 0.1943 0.2698 0.2698 0.2379 0.2379 0.2438 0.2583 0.2663 0.2790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74897401 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399746.55173564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90871146 PAW double counting = 62010.15490836 -60388.08851224 entropy T*S EENTRO = 0.01449239 eigenvalues EBANDS = -2673.28652365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40906109 eV energy without entropy = -416.42355349 energy(sigma->0) = -416.41389189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15963 total energy-change (2. order) :-0.3138175E+00 (-0.7607619E-03) number of electron 674.0000015 magnetization -2.9028687 augmentation part 200.1889091 magnetization -1.8449923 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.505040 electrons x Angstroem Tr[quadrupol] -14400.109011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007462 eV added-field ion interaction 1.615634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59900E+00 rms(broyden)= 0.59900E+00 rms(prec ) = 0.60872E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 9.6977 4.3186 2.2685 2.2685 2.3234 1.7490 1.1047 1.1047 1.0037 1.0037 0.8508 0.8508 0.6954 0.6954 0.7398 0.5640 0.5640 0.6172 0.6172 0.0276 0.5002 0.4334 0.4334 0.0858 0.3842 0.3404 0.3404 0.3402 0.3402 0.1644 0.1703 0.1898 0.1949 0.2716 0.2716 0.2790 0.2674 0.2379 0.2379 0.2543 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.26035355 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399729.73882766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57066645 PAW double counting = 62002.21947359 -60380.10214191 entropy T*S EENTRO = 0.01561487 eigenvalues EBANDS = -2691.63864165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72287856 eV energy without entropy = -416.73849342 energy(sigma->0) = -416.72808351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15746 total energy-change (2. order) :-0.1611214E+00 (-0.5022637E-03) number of electron 674.0000015 magnetization -2.7664287 augmentation part 200.1865019 magnetization -1.7380388 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.501326 electrons x Angstroem Tr[quadrupol] -14399.766058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007353 eV added-field ion interaction 1.603751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57616E+00 rms(broyden)= 0.57616E+00 rms(prec ) = 0.58598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9874 9.9494 5.3666 2.4133 2.4133 2.3144 1.8855 1.0396 1.0396 0.8924 0.8924 0.9912 0.9912 0.9249 0.7048 0.7048 0.5716 0.5716 0.6192 0.6192 0.5496 0.4976 0.4976 0.0250 0.4761 0.0843 0.3586 0.3405 0.3405 0.3351 0.1645 0.1703 0.1897 0.1950 0.3041 0.2811 0.2674 0.2607 0.2607 0.2517 0.2380 0.2380 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.24858064 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399724.39153890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41883207 PAW double counting = 62017.50190043 -60395.46346967 entropy T*S EENTRO = 0.01546921 eigenvalues EBANDS = -2696.90439798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88399999 eV energy without entropy = -416.89946919 energy(sigma->0) = -416.88915639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16852 total energy-change (2. order) :-0.1398877E+00 (-0.6386448E-03) number of electron 674.0000015 magnetization -2.3355749 augmentation part 200.1851254 magnetization -1.3495726 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.486072 electrons x Angstroem Tr[quadrupol] -14399.579963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006912 eV added-field ion interaction 1.554954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54024E+00 rms(broyden)= 0.54024E+00 rms(prec ) = 0.54982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0296 11.1940 5.8819 2.4299 2.4299 2.1857 2.0870 0.9695 0.9695 1.0768 1.0768 1.0710 0.9767 0.9767 0.7176 0.7176 0.7086 0.7086 0.5665 0.5665 0.0222 0.5122 0.5122 0.5407 0.4998 0.0893 0.3827 0.3514 0.3514 0.1642 0.3405 0.1706 0.1900 0.1951 0.3020 0.2846 0.2846 0.2636 0.2636 0.2621 0.2405 0.2405 0.2449 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.20022410 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399722.52054439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29458410 PAW double counting = 62037.51208021 -60415.59176288 entropy T*S EENTRO = 0.01503889 eigenvalues EBANDS = -2698.62413197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02388772 eV energy without entropy = -417.03892661 energy(sigma->0) = -417.02890069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17707 total energy-change (2. order) :-0.8754468E-01 (-0.1117166E-02) number of electron 674.0000015 magnetization -2.1870153 augmentation part 200.1801498 magnetization -1.2965896 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.454659 electrons x Angstroem Tr[quadrupol] -14399.683920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006047 eV added-field ion interaction 1.454463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48608E+00 rms(broyden)= 0.48608E+00 rms(prec ) = 0.49470E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0230 11.2431 5.9369 2.4107 2.4107 2.1409 2.1409 1.0727 1.0727 1.0805 1.0805 1.1183 0.9496 0.9496 0.7265 0.7265 0.7638 0.7638 0.5553 0.5553 0.0206 0.5317 0.5317 0.5357 0.4609 0.0904 0.4206 0.3626 0.3626 0.1642 0.1705 0.3392 0.1908 0.1954 0.2936 0.2936 0.2956 0.2710 0.2710 0.2780 0.2647 0.2400 0.2400 0.2383 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10059784 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399728.01425195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24529010 PAW double counting = 62066.26783706 -60444.51215159 entropy T*S EENTRO = 0.01329025 eigenvalues EBANDS = -2692.90266833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11143240 eV energy without entropy = -417.12472265 energy(sigma->0) = -417.11586248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15091 total energy-change (2. order) :-0.2380972E-01 (-0.2081375E-03) number of electron 674.0000015 magnetization -2.0471680 augmentation part 200.1801698 magnetization -1.1887487 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.439500 electrons x Angstroem Tr[quadrupol] -14399.799861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005651 eV added-field ion interaction 1.405968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46209E+00 rms(broyden)= 0.46209E+00 rms(prec ) = 0.47016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8365 4.5613 3.2125 2.0587 2.0587 2.5264 1.6380 1.6380 1.7723 0.8625 0.8625 0.9303 0.9303 0.7186 0.7186 0.7317 0.6694 0.6694 0.5091 0.5091 0.0175 0.5058 0.5058 0.0834 0.3877 0.3877 0.3581 0.3581 0.1642 0.1720 0.3329 0.3329 0.1929 0.2840 0.2840 0.2611 0.2611 0.2389 0.2389 0.2609 0.2530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.05249952 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399731.64674029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24055217 PAW double counting = 62077.72054422 -60456.03716933 entropy T*S EENTRO = 0.01232226 eigenvalues EBANDS = -2689.16787487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13524212 eV energy without entropy = -417.14756437 energy(sigma->0) = -417.13934953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14429 total energy-change (2. order) :-0.6210129E-02 (-0.1362225E-03) number of electron 674.0000015 magnetization -2.1223855 augmentation part 200.1817168 magnetization -1.2910112 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.425437 electrons x Angstroem Tr[quadrupol] -14400.018971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005295 eV added-field ion interaction 3.899658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44467E+00 rms(broyden)= 0.44467E+00 rms(prec ) = 0.45221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8543 4.3125 3.0918 3.0918 1.9156 1.9156 2.1600 2.1600 1.9809 0.9772 0.9772 0.8105 0.8105 0.8023 0.6933 0.6933 0.6708 0.5133 0.5133 0.6155 0.5285 0.5285 0.0248 0.4321 0.4321 0.0849 0.3671 0.3671 0.1642 0.1717 0.3393 0.3393 0.1928 0.2990 0.2320 0.2320 0.2800 0.2625 0.2625 0.2516 0.2620 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.54654535 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399736.17055453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25508455 PAW double counting = 62085.06002979 -60463.42900037 entropy T*S EENTRO = 0.01148549 eigenvalues EBANDS = -2687.10566674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14145224 eV energy without entropy = -417.15293773 energy(sigma->0) = -417.14528074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15700 total energy-change (2. order) :-0.4125630E-01 (-0.2925798E-03) number of electron 674.0000015 magnetization -2.2618891 augmentation part 200.1831426 magnetization -1.4331280 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.399357 electrons x Angstroem Tr[quadrupol] -14400.248763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004666 eV added-field ion interaction 4.852126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41646E+00 rms(broyden)= 0.41646E+00 rms(prec ) = 0.42364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9261 5.3793 5.3793 4.1161 1.8013 1.8013 2.0333 1.5953 1.5953 0.9709 0.9709 0.8100 0.8100 0.9999 0.5870 0.5870 0.7412 0.7412 0.7236 0.5819 0.5150 0.5150 0.0211 0.4429 0.4429 0.0832 0.4383 0.3597 0.3597 0.1644 0.1716 0.3479 0.3180 0.1931 0.2048 0.2923 0.2766 0.2630 0.2630 0.2419 0.2419 0.2636 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.49964193 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399740.59007933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23716714 PAW double counting = 62095.79471677 -60474.24624934 entropy T*S EENTRO = 0.01107049 eigenvalues EBANDS = -2683.57960041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18270855 eV energy without entropy = -417.19377903 energy(sigma->0) = -417.18639871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14568 total energy-change (2. order) :-0.2546795E-01 (-0.1438090E-03) number of electron 674.0000015 magnetization -2.0618922 augmentation part 200.1839917 magnetization -1.2298608 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.381604 electrons x Angstroem Tr[quadrupol] -14400.262055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004260 eV added-field ion interaction 0.082201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39557E+00 rms(broyden)= 0.39557E+00 rms(prec ) = 0.40237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 5.8497 5.8497 4.2431 3.1401 2.0739 1.2091 1.3463 1.3463 1.2794 0.8711 0.8711 0.9742 0.9742 0.6457 0.6457 0.8085 0.8085 0.7104 0.5220 0.5220 0.0182 0.5343 0.5343 0.0828 0.4460 0.4460 0.1645 0.1711 0.3534 0.3534 0.3364 0.3364 0.1849 0.1928 0.3034 0.2367 0.2367 0.2821 0.2770 0.2564 0.2564 0.2632 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73012256 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399744.42322703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23172893 PAW double counting = 62101.67238427 -60480.17004519 entropy T*S EENTRO = 0.01101729 eigenvalues EBANDS = -2674.95078155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20817650 eV energy without entropy = -417.21919379 energy(sigma->0) = -417.21184893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15126 total energy-change (2. order) :-0.1783673E-01 (-0.2396781E-03) number of electron 674.0000015 magnetization -2.0895179 augmentation part 200.1822902 magnetization -1.3070830 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.367691 electrons x Angstroem Tr[quadrupol] -14400.213727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003955 eV added-field ion interaction -2.114891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37024E+00 rms(broyden)= 0.37024E+00 rms(prec ) = 0.37659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9951 6.8419 6.8419 4.0932 2.2759 2.2759 2.0981 1.6942 1.1481 1.1481 0.9884 0.9884 0.8085 0.8085 0.6636 0.6636 0.8925 0.8086 0.7080 0.5234 0.5234 0.5817 0.5817 0.0221 0.4939 0.0802 0.3605 0.3605 0.3669 0.3669 0.3509 0.3509 0.1644 0.1702 0.1798 0.1926 0.3025 0.2350 0.2350 0.2870 0.2614 0.2614 0.2701 0.2626 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.53333626 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399747.98143894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23870975 PAW double counting = 62114.53213594 -60493.09771908 entropy T*S EENTRO = 0.00980791 eigenvalues EBANDS = -2669.15146929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22601323 eV energy without entropy = -417.23582114 energy(sigma->0) = -417.22928253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14478 total energy-change (2. order) :-0.1596113E-01 (-0.1434040E-03) number of electron 674.0000015 magnetization -2.0559233 augmentation part 200.1823534 magnetization -1.2877837 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.353935 electrons x Angstroem Tr[quadrupol] -14400.237725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003665 eV added-field ion interaction -3.091775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34677E+00 rms(broyden)= 0.34677E+00 rms(prec ) = 0.35280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9718 8.1638 4.0328 4.0328 1.8781 1.8781 2.0414 1.6196 1.0683 0.8704 0.8704 0.8795 0.8184 0.8184 0.7131 0.7131 0.7085 0.7085 0.5523 0.5523 0.0192 0.5617 0.4962 0.4962 0.0843 0.3855 0.3467 0.3467 0.3611 0.1641 0.1792 0.1930 0.3028 0.2346 0.2346 0.2737 0.2737 0.2350 0.2617 0.2517 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.55674252 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399751.40183595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24386353 PAW double counting = 62122.53963618 -60501.15625685 entropy T*S EENTRO = 0.00939269 eigenvalues EBANDS = -2664.72414069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24197436 eV energy without entropy = -417.25136705 energy(sigma->0) = -417.24510526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14172 total energy-change (2. order) :-0.9457687E-02 (-0.1170389E-03) number of electron 674.0000015 magnetization -1.8573363 augmentation part 200.1822202 magnetization -1.1121654 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 0.343636 electrons x Angstroem Tr[quadrupol] -14400.230503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003455 eV added-field ion interaction -4.027089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32556E+00 rms(broyden)= 0.32556E+00 rms(prec ) = 0.33123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9772 8.5991 4.2164 4.2164 1.7224 1.7224 1.9988 1.6040 0.9619 0.9619 1.0376 1.0376 0.9035 0.9035 0.6780 0.6780 0.7087 0.7087 0.6145 0.6145 0.0208 0.5519 0.4693 0.4693 0.0824 0.3864 0.3501 0.3501 0.3612 0.1641 0.1767 0.1932 0.3118 0.2529 0.2529 0.2352 0.2352 0.2732 0.2732 0.2617 0.2580 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.62163878 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399753.75896659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24926578 PAW double counting = 62131.34602392 -60510.01933248 entropy T*S EENTRO = 0.00889765 eigenvalues EBANDS = -2661.38958332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25143204 eV energy without entropy = -417.26032970 energy(sigma->0) = -417.25439793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14966 total energy-change (2. order) :-0.9722045E-02 (-0.2202649E-03) number of electron 674.0000015 magnetization -1.6849099 augmentation part 200.1804167 magnetization -0.9963431 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.329774 electrons x Angstroem Tr[quadrupol] -14400.470840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003181 eV added-field ion interaction -1.896799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29966E+00 rms(broyden)= 0.29966E+00 rms(prec ) = 0.30495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9846 8.8248 4.7538 3.8921 1.7537 1.7537 1.9894 1.4709 1.4709 0.9844 0.9844 1.0758 0.6824 0.6824 0.8466 0.8466 0.7467 0.6889 0.6889 0.6986 0.4824 0.4824 0.0229 0.5479 0.0780 0.3782 0.3782 0.3609 0.3560 0.3560 0.1643 0.1768 0.1918 0.1989 0.2333 0.2333 0.2850 0.2850 0.2804 0.2464 0.2653 0.2613 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.75220171 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399757.12320978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26485200 PAW double counting = 62144.56383283 -60523.31228765 entropy T*S EENTRO = 0.00781554 eigenvalues EBANDS = -2660.10498296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26115409 eV energy without entropy = -417.26896963 energy(sigma->0) = -417.26375927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14789 total energy-change (2. order) :-0.3959689E-02 (-0.2175442E-03) number of electron 674.0000015 magnetization -1.5743785 augmentation part 200.1796517 magnetization -0.9374693 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.317136 electrons x Angstroem Tr[quadrupol] -14400.654899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002942 eV added-field ion interaction -0.877896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27213E+00 rms(broyden)= 0.27213E+00 rms(prec ) = 0.27684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9978 9.0793 5.2468 3.5598 1.9014 1.9014 1.7484 1.7484 1.6255 0.9954 0.9954 1.0855 0.7182 0.7182 0.8520 0.8520 0.8149 0.6836 0.6836 0.6886 0.5383 0.5383 0.0168 0.5453 0.0791 0.3712 0.3712 0.3991 0.3649 0.3513 0.3513 0.1646 0.1753 0.1861 0.1941 0.3130 0.2419 0.2419 0.2376 0.2733 0.2733 0.2652 0.2601 0.2529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.77134378 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399761.21810714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28725456 PAW double counting = 62158.20582818 -60537.03963712 entropy T*S EENTRO = 0.00676519 eigenvalues EBANDS = -2656.96918544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26511378 eV energy without entropy = -417.27187897 energy(sigma->0) = -417.26736884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13541 total energy-change (2. order) :-0.9940045E-03 (-0.8316033E-04) number of electron 674.0000015 magnetization -1.4792202 augmentation part 200.1791922 magnetization -0.8763324 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.310244 electrons x Angstroem Tr[quadrupol] -14400.715151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002816 eV added-field ion interaction -0.858817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25586E+00 rms(broyden)= 0.25586E+00 rms(prec ) = 0.26029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9980 9.2410 5.5721 3.3602 1.8750 1.8750 1.9526 1.9526 1.2440 1.2440 0.9784 0.9784 1.0142 0.8696 0.8696 0.7110 0.7110 0.6955 0.6955 0.6736 0.5617 0.5617 0.5490 0.4093 0.4093 0.0342 0.0781 0.3936 0.3519 0.3519 0.3574 0.1645 0.1781 0.1753 0.1933 0.3132 0.2215 0.2811 0.2811 0.2393 0.2393 0.2697 0.2697 0.2597 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.79054886 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399763.64320535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30285171 PAW double counting = 62166.63557755 -60545.52342429 entropy T*S EENTRO = 0.00615219 eigenvalues EBANDS = -2654.52523265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26610778 eV energy without entropy = -417.27225997 energy(sigma->0) = -417.26815851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14349 total energy-change (2. order) :-0.3293896E-03 (-0.1326875E-03) number of electron 674.0000015 magnetization 0.1907693 augmentation part 200.1785031 magnetization 0.7561239 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.298671 electrons x Angstroem Tr[quadrupol] -14400.842674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002610 eV added-field ion interaction -0.826782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23345E+00 rms(broyden)= 0.23345E+00 rms(prec ) = 0.23748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8497 6.2013 3.1342 3.1342 1.8645 1.8645 0.9432 0.9432 1.2073 1.2073 0.9844 0.9844 1.0643 0.9644 0.4612 0.4612 0.5659 0.5659 0.6515 0.6515 0.5902 0.5902 0.4404 0.0925 0.3829 0.3435 0.3435 0.3150 0.1649 0.1762 0.1806 0.1960 0.2867 0.2867 0.2761 0.2296 0.2296 0.2618 0.2488 0.2488 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.82278989 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399767.71700795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32604035 PAW double counting = 62176.96779078 -60555.92539318 entropy T*S EENTRO = 0.00551891 eigenvalues EBANDS = -2650.43680018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26643717 eV energy without entropy = -417.27195608 energy(sigma->0) = -417.26827681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) : 0.7626802E-01 (-0.1474830E-01) number of electron 674.0000015 magnetization 0.2780841 augmentation part 200.1698100 magnetization 0.2544812 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.182845 electrons x Angstroem Tr[quadrupol] -14401.982135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000978 eV added-field ion interaction 4.403694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33369E-01 rms(broyden)= 0.33330E-01 rms(prec ) = 0.34341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8421 6.3055 3.2455 3.2455 1.8844 1.8844 1.2801 1.2801 0.9113 0.9113 0.9957 0.9957 1.0566 0.7807 0.7516 0.4580 0.4580 0.6233 0.6233 0.6070 0.5750 0.5750 0.0759 0.0759 0.4201 0.3965 0.3672 0.3504 0.3321 0.1630 0.1769 0.1769 0.1965 0.2917 0.2917 0.2776 0.2675 0.2351 0.2351 0.2484 0.2484 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.05489795 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399801.84402790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65768276 PAW double counting = 62292.42114064 -60672.07481533 entropy T*S EENTRO = 0.00207390 eigenvalues EBANDS = -2621.09774538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19016915 eV energy without entropy = -417.19224305 energy(sigma->0) = -417.19086045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14080 total energy-change (2. order) :-0.1397721E-01 (-0.8736956E-04) number of electron 674.0000015 magnetization 0.2528931 augmentation part 200.1685050 magnetization 0.2051673 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.181495 electrons x Angstroem Tr[quadrupol] -14402.134875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000964 eV added-field ion interaction 6.537210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31699E-01 rms(broyden)= 0.31696E-01 rms(prec ) = 0.32596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8693 8.0333 3.0219 3.0219 1.8559 1.8559 1.2639 1.2639 1.0644 1.0644 0.8727 0.8727 1.0962 0.7796 0.7796 0.4549 0.4549 0.7049 0.7049 0.6142 0.5376 0.5376 0.0634 0.4494 0.4024 0.3107 0.3107 0.3681 0.3467 0.3467 0.1654 0.1783 0.1847 0.1968 0.2135 0.3006 0.2661 0.2661 0.2775 0.2729 0.2386 0.2472 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.18842778 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399802.89498990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64790621 PAW double counting = 62293.10991486 -60672.76694722 entropy T*S EENTRO = 0.00212936 eigenvalues EBANDS = -2622.18121167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20414636 eV energy without entropy = -417.20627572 energy(sigma->0) = -417.20485615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11158 total energy-change (2. order) :-0.2064779E-01 (-0.1817272E-04) number of electron 674.0000015 magnetization 0.2498787 augmentation part 200.1690994 magnetization 0.2024493 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.180361 electrons x Angstroem Tr[quadrupol] -14402.309329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000952 eV added-field ion interaction 7.572639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24221E-01 rms(broyden)= 0.24221E-01 rms(prec ) = 0.24600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8918 8.7873 3.0554 3.0554 1.8564 1.8564 0.9104 0.9104 1.2307 1.2307 1.0278 1.0278 1.1505 0.7006 0.7006 0.7305 0.7305 0.7472 0.7472 0.6782 0.5644 0.5644 0.4405 0.4405 0.0773 0.4022 0.3644 0.3644 0.3671 0.1658 0.1811 0.1811 0.1781 0.1965 0.3288 0.3078 0.2934 0.2781 0.2711 0.2373 0.2552 0.2552 0.2475 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.22386911 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399805.07969461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63196101 PAW double counting = 62291.03730036 -60670.69628153 entropy T*S EENTRO = 0.00213079 eigenvalues EBANDS = -2621.03470349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22479415 eV energy without entropy = -417.22692494 energy(sigma->0) = -417.22550442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11273 total energy-change (2. order) :-0.2004642E-01 (-0.2030359E-04) number of electron 674.0000015 magnetization 0.2737476 augmentation part 200.1692468 magnetization 0.2201990 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.184069 electrons x Angstroem Tr[quadrupol] -14402.403390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000991 eV added-field ion interaction 9.375865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19151E-01 rms(broyden)= 0.19151E-01 rms(prec ) = 0.20140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9108 9.3860 3.0527 3.0527 1.8646 1.8646 1.2231 1.2231 1.2828 1.2828 0.9676 0.9676 0.9523 0.9523 0.9691 0.9691 0.6841 0.6841 0.5086 0.5086 0.5736 0.5736 0.5183 0.5183 0.0794 0.4240 0.3672 0.3672 0.1647 0.1780 0.1910 0.1910 0.1971 0.3382 0.3382 0.3137 0.2527 0.2527 0.2835 0.2835 0.2421 0.2421 0.2514 0.2649 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.02705607 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399805.06681572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61017587 PAW double counting = 62288.61214854 -60668.26645237 entropy T*S EENTRO = 0.00236183 eigenvalues EBANDS = -2622.85393899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24484057 eV energy without entropy = -417.24720240 energy(sigma->0) = -417.24562784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10443 total energy-change (2. order) :-0.1264469E-01 (-0.1101286E-04) number of electron 674.0000015 magnetization 0.1776586 augmentation part 200.1701582 magnetization 0.1152605 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.190723 electrons x Angstroem Tr[quadrupol] -14402.422339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001064 eV added-field ion interaction 10.852921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15475E-01 rms(broyden)= 0.15475E-01 rms(prec ) = 0.16580E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8594 6.7888 3.0159 2.2128 2.2128 1.4586 1.4586 1.3330 1.1921 1.1921 1.1806 0.9395 0.9395 0.9150 0.6860 0.6860 0.4408 0.4408 0.5769 0.5769 0.5727 0.5065 0.0925 0.4487 0.3402 0.3402 0.1649 0.1845 0.1845 0.1784 0.3545 0.3444 0.3271 0.2278 0.2768 0.2768 0.2740 0.2682 0.2682 0.2447 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.50403846 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399803.81715009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59373302 PAW double counting = 62287.29325463 -60666.94144629 entropy T*S EENTRO = 0.00238369 eigenvalues EBANDS = -2625.58292289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25748526 eV energy without entropy = -417.25986895 energy(sigma->0) = -417.25827982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10882 total energy-change (2. order) :-0.8723982E-02 (-0.1246600E-04) number of electron 674.0000015 magnetization 0.1026583 augmentation part 200.1714645 magnetization 0.0570799 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.192727 electrons x Angstroem Tr[quadrupol] -14402.494931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001087 eV added-field ion interaction 12.116965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94762E-02 rms(broyden)= 0.94761E-02 rms(prec ) = 0.11107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8759 7.3625 2.8971 2.8971 2.0455 1.5301 1.3506 1.3506 1.2171 1.2171 1.2672 0.9222 0.9222 0.9141 0.7113 0.7113 0.6045 0.6045 0.4470 0.4470 0.5942 0.5103 0.1038 0.4523 0.3446 0.3446 0.3530 0.3530 0.3555 0.1642 0.1857 0.1857 0.1795 0.2100 0.3096 0.2460 0.2797 0.2654 0.2654 0.2542 0.2673 0.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.76806001 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399803.74573010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58355864 PAW double counting = 62285.62447971 -60665.27369086 entropy T*S EENTRO = 0.00247153 eigenvalues EBANDS = -2626.91598239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26620924 eV energy without entropy = -417.26868077 energy(sigma->0) = -417.26703308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9773 total energy-change (2. order) :-0.4492469E-02 (-0.7553227E-05) number of electron 674.0000015 magnetization 0.0868742 augmentation part 200.1719368 magnetization 0.0572465 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.194311 electrons x Angstroem Tr[quadrupol] -14402.551380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001105 eV added-field ion interaction 13.376101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59211E-02 rms(broyden)= 0.59210E-02 rms(prec ) = 0.73576E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8783 7.6173 3.0224 3.0224 1.9979 1.4992 1.4033 1.4033 1.3413 1.1758 1.1758 0.9247 0.9247 0.9155 0.7015 0.7015 0.6458 0.6458 0.4411 0.4411 0.6007 0.5074 0.4825 0.1212 0.3504 0.3504 0.3546 0.3546 0.3661 0.3476 0.1643 0.1848 0.1848 0.1799 0.2046 0.3080 0.2379 0.2589 0.2589 0.2532 0.2812 0.2683 0.2666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.02717840 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399803.53728818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57821759 PAW double counting = 62285.07354427 -60664.72512709 entropy T*S EENTRO = 0.00245156 eigenvalues EBANDS = -2628.38030247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27070171 eV energy without entropy = -417.27315326 energy(sigma->0) = -417.27151889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7693 total energy-change (2. order) :-0.1782738E-02 (-0.2995859E-05) number of electron 674.0000015 magnetization 0.0531445 augmentation part 200.1717317 magnetization 0.0279205 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.196606 electrons x Angstroem Tr[quadrupol] -14402.557481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001131 eV added-field ion interaction 14.120624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50165E-02 rms(broyden)= 0.50163E-02 rms(prec ) = 0.60806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8858 7.8461 3.1384 3.1384 1.9685 1.4916 1.4916 1.4226 1.4226 1.1690 1.1690 0.9271 0.9271 0.9455 0.8613 0.7367 0.7367 0.4363 0.4363 0.5946 0.5729 0.5729 0.5165 0.1121 0.3571 0.3571 0.3945 0.3679 0.3679 0.3451 0.1643 0.1843 0.1843 0.1835 0.1893 0.2105 0.3088 0.2801 0.2594 0.2594 0.2521 0.2555 0.2677 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.77167535 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399803.00939743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57539345 PAW double counting = 62285.39032500 -60665.04303530 entropy T*S EENTRO = 0.00245208 eigenvalues EBANDS = -2629.65052180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27248444 eV energy without entropy = -417.27493652 energy(sigma->0) = -417.27330180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7754 total energy-change (2. order) :-0.1989857E-02 (-0.3848608E-05) number of electron 674.0000015 magnetization 0.0302237 augmentation part 200.1718568 magnetization 0.0134027 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.199717 electrons x Angstroem Tr[quadrupol] -14402.533503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001167 eV added-field ion interaction 14.344081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45044E-02 rms(broyden)= 0.45043E-02 rms(prec ) = 0.57151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8933 7.8279 3.1444 3.1444 1.8679 1.8679 1.5940 1.2811 1.2811 1.3959 1.3959 1.1290 0.9405 0.9405 0.9000 0.7274 0.7274 0.4367 0.4367 0.6037 0.5647 0.5647 0.5188 0.4869 0.0880 0.4440 0.3424 0.3424 0.3636 0.3636 0.3444 0.1643 0.1785 0.1785 0.1749 0.1807 0.2084 0.3090 0.2796 0.2511 0.2552 0.2621 0.2621 0.2678 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.99509647 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399802.36810256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57148895 PAW double counting = 62285.38658970 -60665.03866944 entropy T*S EENTRO = 0.00247491 eigenvalues EBANDS = -2630.51397653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27447430 eV energy without entropy = -417.27694921 energy(sigma->0) = -417.27529927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7386 total energy-change (2. order) :-0.1207842E-02 (-0.2888628E-05) number of electron 674.0000015 magnetization 0.0264025 augmentation part 200.1719622 magnetization 0.0165822 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.202534 electrons x Angstroem Tr[quadrupol] -14402.494466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001200 eV added-field ion interaction 14.546409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26144E-02 rms(broyden)= 0.26143E-02 rms(prec ) = 0.31457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8569 7.0195 2.8324 1.9903 1.7658 1.7658 1.5179 1.2195 1.2195 1.0309 1.0309 0.9498 0.9498 0.9798 0.7919 0.7919 0.6846 0.6846 0.5776 0.5220 0.5220 0.1115 0.4247 0.4247 0.3828 0.3474 0.3474 0.3238 0.3238 0.1706 0.1770 0.1813 0.1894 0.1999 0.2198 0.2846 0.2523 0.2615 0.2615 0.2726 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.19739103 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399801.45180988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56802136 PAW double counting = 62285.67832343 -60665.32959036 entropy T*S EENTRO = 0.00245472 eigenvalues EBANDS = -2631.63109665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27568214 eV energy without entropy = -417.27813686 energy(sigma->0) = -417.27650038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7100 total energy-change (2. order) :-0.9045307E-03 (-0.2161833E-05) number of electron 674.0000015 magnetization 0.0262539 augmentation part 200.1720218 magnetization 0.0186927 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.205273 electrons x Angstroem Tr[quadrupol] -14402.427281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001233 eV added-field ion interaction 14.130656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14930E-02 rms(broyden)= 0.14927E-02 rms(prec ) = 0.16074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8713 7.5363 2.9470 1.9967 1.8059 1.8059 1.6355 1.2076 1.2076 1.0892 1.0892 0.9890 0.9890 0.9006 0.9006 0.7107 0.7107 0.6854 0.5198 0.5198 0.5408 0.5408 0.1084 0.4420 0.3867 0.3867 0.3476 0.3346 0.3346 0.1706 0.1773 0.1841 0.1841 0.2003 0.2233 0.3151 0.2837 0.2528 0.2609 0.2609 0.2697 0.2697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.78160572 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399800.60706316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56479754 PAW double counting = 62285.86726040 -60665.51763898 entropy T*S EENTRO = 0.00245119 eigenvalues EBANDS = -2632.05862360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27658667 eV energy without entropy = -417.27903787 energy(sigma->0) = -417.27740374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7067 total energy-change (2. order) :-0.9837818E-03 (-0.1582461E-05) number of electron 674.0000015 magnetization 0.0184711 augmentation part 200.1720486 magnetization 0.0112801 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.206909 electrons x Angstroem Tr[quadrupol] -14402.414108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001252 eV added-field ion interaction 14.243333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12874E-02 rms(broyden)= 0.12872E-02 rms(prec ) = 0.13788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8882 7.8117 2.9649 1.9639 1.9639 1.9974 1.6525 1.2706 1.2449 1.2449 1.0822 1.0822 1.0800 0.8988 0.8988 0.7257 0.7257 0.7021 0.6062 0.6062 0.5344 0.5078 0.1084 0.4146 0.4146 0.1705 0.1781 0.1781 0.1841 0.2008 0.3880 0.3736 0.3472 0.3472 0.2222 0.3095 0.3095 0.2834 0.2520 0.2601 0.2601 0.2694 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.89426229 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399800.25831294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56249901 PAW double counting = 62285.73590475 -60665.38568490 entropy T*S EENTRO = 0.00244810 eigenvalues EBANDS = -2632.51931098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27757046 eV energy without entropy = -417.28001856 energy(sigma->0) = -417.27838649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7023 total energy-change (2. order) :-0.8036990E-03 (-0.1622538E-05) number of electron 674.0000015 magnetization 0.0039806 augmentation part 200.1721633 magnetization -0.0008958 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.208173 electrons x Angstroem Tr[quadrupol] -14402.371740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001268 eV added-field ion interaction 13.709175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86758E-03 rms(broyden)= 0.86726E-03 rms(prec ) = 0.97496E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9029 7.8879 2.8725 2.8725 1.9834 1.6304 1.6304 1.6540 1.2135 1.2135 1.0999 1.0999 1.0896 0.8958 0.8958 0.7813 0.7813 0.7204 0.7204 0.5668 0.5404 0.5404 0.1040 0.4673 0.1713 0.1713 0.1829 0.1829 0.1999 0.3993 0.3896 0.3896 0.3511 0.3511 0.2191 0.3398 0.3105 0.3105 0.2831 0.2518 0.2610 0.2610 0.2687 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.36008947 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399799.93867335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56040461 PAW double counting = 62285.52374362 -60665.17314987 entropy T*S EENTRO = 0.00244218 eigenvalues EBANDS = -2632.30385502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27837416 eV energy without entropy = -417.28081634 energy(sigma->0) = -417.27918822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6872 total energy-change (2. order) :-0.4219903E-03 (-0.1160612E-05) number of electron 674.0000015 magnetization 0.0005693 augmentation part 200.1723313 magnetization -0.0003044 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.208948 electrons x Angstroem Tr[quadrupol] -14402.298124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001277 eV added-field ion interaction 12.513429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43414E-03 rms(broyden)= 0.43343E-03 rms(prec ) = 0.49095E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9159 7.8927 3.2229 3.2229 1.9901 1.7003 1.7003 1.4799 1.2276 1.2276 1.0857 1.0857 1.0713 1.0713 0.9120 0.9120 0.7373 0.7373 0.7377 0.5984 0.5984 0.5318 0.5318 0.1038 0.4060 0.4060 0.3898 0.3662 0.3527 0.3527 0.1707 0.1735 0.1804 0.1851 0.1999 0.2200 0.3152 0.3152 0.2986 0.2520 0.2588 0.2588 0.2825 0.2681 0.2681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.16433322 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399799.64038114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55898057 PAW double counting = 62285.41840041 -60665.06765145 entropy T*S EENTRO = 0.00242653 eigenvalues EBANDS = -2631.40552849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27879615 eV energy without entropy = -417.28122267 energy(sigma->0) = -417.27960499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) :-0.1248143E-03 (-0.4583475E-06) number of electron 674.0000015 magnetization 0.0031400 augmentation part 200.1723786 magnetization 0.0032462 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.209351 electrons x Angstroem Tr[quadrupol] -14402.226361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001282 eV added-field ion interaction 11.288301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33467E-03 rms(broyden)= 0.33390E-03 rms(prec ) = 0.39991E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9196 7.6502 3.2550 2.3843 1.8495 1.7575 1.7575 1.2971 1.2971 1.2247 1.1063 1.0536 0.9658 0.7455 0.7455 0.7674 0.7674 0.6796 0.6796 0.5706 0.5706 0.5107 0.1018 0.4056 0.4056 0.1710 0.1814 0.1814 0.1865 0.3637 0.3637 0.3494 0.2123 0.3164 0.3059 0.2476 0.2866 0.2794 0.2562 0.2696 0.2647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.93920083 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399799.41906005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55829422 PAW double counting = 62285.38930644 -60665.03813707 entropy T*S EENTRO = 0.00242883 eigenvalues EBANDS = -2630.40157837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27892096 eV energy without entropy = -417.28134979 energy(sigma->0) = -417.27973057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3694 total energy-change (2. order) :-0.3617540E-04 (-0.1282662E-06) number of electron 674.0000015 magnetization 0.0009128 augmentation part 200.1723678 magnetization 0.0001817 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.209605 electrons x Angstroem Tr[quadrupol] -14402.193167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001285 eV added-field ion interaction 10.676600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37569E-03 rms(broyden)= 0.37502E-03 rms(prec ) = 0.46071E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9226 7.7154 3.5969 2.5397 1.8283 1.6911 1.6911 1.4078 1.4078 1.2128 1.1542 1.0488 0.9706 0.7503 0.7503 0.7813 0.7813 0.6762 0.6762 0.5745 0.5745 0.0826 0.5248 0.4332 0.1711 0.1809 0.1809 0.1864 0.3890 0.3890 0.3530 0.3530 0.2117 0.3411 0.3070 0.3070 0.2841 0.2782 0.2477 0.2488 0.2674 0.2606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.32749675 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399799.36488825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55816945 PAW double counting = 62285.38306962 -60665.03167403 entropy T*S EENTRO = 0.00243583 eigenvalues EBANDS = -2629.84419072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27895714 eV energy without entropy = -417.28139296 energy(sigma->0) = -417.27976908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4212 total energy-change (2. order) :-0.2793482E-04 (-0.1468356E-06) number of electron 674.0000015 magnetization 0.0007713 augmentation part 200.1723580 magnetization 0.0006823 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.209029 electrons x Angstroem Tr[quadrupol] -14401.809782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001278 eV added-field ion interaction 3.163329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51994E-03 rms(broyden)= 0.51943E-03 rms(prec ) = 0.75299E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9349 7.8004 3.5457 2.9932 1.8237 1.7235 1.7235 1.6766 1.3686 1.2120 1.1330 1.1330 0.9792 0.9792 0.7347 0.7347 0.7741 0.0641 0.6792 0.6598 0.5838 0.5838 0.5962 0.4594 0.1709 0.1815 0.1815 0.1838 0.3948 0.3948 0.2109 0.3587 0.3587 0.3492 0.3348 0.2369 0.3050 0.3050 0.2485 0.2873 0.2601 0.2756 0.2670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.81423276 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399799.26957434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55790497 PAW double counting = 62285.40210687 -60665.05066856 entropy T*S EENTRO = 0.00243245 eigenvalues EBANDS = -2622.42604343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27898507 eV energy without entropy = -417.28141752 energy(sigma->0) = -417.27979589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3439 total energy-change (2. order) :-0.7594397E-05 (-0.6486833E-07) number of electron 674.0000015 magnetization 0.0007713 augmentation part 200.1723580 magnetization 0.0006823 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.209007 electrons x Angstroem Tr[quadrupol] -14401.650758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001278 eV added-field ion interaction 0.045022 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69592586 Ewald energy TEWEN = 349969.73999090 -Hartree energ DENC = -399799.25218009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55790326 PAW double counting = 62285.43774097 -60665.08630904 entropy T*S EENTRO = 0.00243206 eigenvalues EBANDS = -2619.32512989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27899266 eV energy without entropy = -417.28142472 energy(sigma->0) = -417.27980335 -------------------------------------------------------------------------------------------------------- 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 -73.9949 2 -73.9936 3 -73.9958 4 -73.9915 5 -73.9899 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.67174 E6 (eV) : -19.9041 E8 (eV) : -17.7677 % 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 385558.09993384783.92658************ -208.90677 349.27498 158.20705 Hartree395697.61151395098.21376************ -78.45946 228.69676 188.08149 E(xc) -2991.70512 -2992.45859 -3011.07744 -0.51846 0.44524 -0.18300 Local ************************799193.24428 258.81897 -569.81090 -357.30932 n-local 311.72072 310.80001 249.01422 -0.61373 0.81675 -0.98995 augment 3336.22752 3337.46639 3449.09840 1.35653 -0.90520 0.65854 Kinetic 9858.52134 9865.35611 10170.72392 28.04422 -7.94147 12.13589 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.64159 -39.57709 -26.56883 -0.00047 -0.01916 -0.03436 ------------------------------------------------------------------------------------- Total -62.77430 -62.30872 8.63790 -0.27917 0.55700 0.56634 in kB -32.52066 -32.27947 4.47493 -0.14462 0.28856 0.29340 external pressure = -20.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length 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-.214E+01 0.635E-04 0.200E-03 0.941E-03 ----------------------------------------------------------------------------------------------- -.141E+02 0.169E+01 0.369E+02 -.412E-12 -.284E-12 -.300E-10 0.141E+02 -.169E+01 -.364E+02 0.687E-03 0.229E-03 -.493E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08687 6.40117 29.04937 -0.007207 0.006915 -0.195827 9.70109 8.80140 29.04933 -0.001555 -0.003467 -0.198102 8.31532 6.40117 29.04940 0.004688 0.006934 -0.193900 6.92936 8.80151 29.04891 -0.002210 0.003936 -0.226746 12.47266 4.00063 29.04944 -0.010679 -0.003355 -0.189051 11.08662 1.60019 29.04888 -0.022272 -0.006496 -0.227740 9.70107 4.00066 29.04893 -0.002341 -0.001769 -0.224716 2.77165 1.60027 29.04940 -0.009804 -0.000688 -0.191978 15.24452 8.80181 29.04899 -0.002809 0.022894 -0.220417 13.85862 6.40131 29.04943 -0.005105 0.015693 -0.190047 12.47284 8.80152 29.04896 0.000181 0.004815 -0.222376 5.54354 6.40128 29.04946 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-0.061544 0.021287 0.183196 11.08688 0.00024 2.26541 -0.001316 0.014508 0.145315 5.53375 3.19807 4.53566 0.000186 0.004460 0.015447 4.15979 5.58851 4.54156 0.002041 -0.002521 0.023623 2.78480 3.20186 4.54999 0.001173 0.001393 0.018772 12.47334 5.59677 4.52349 0.003207 -0.004020 0.033178 6.93547 0.79635 4.51684 -0.000715 0.005771 0.033906 11.09133 7.99607 4.52109 0.006037 0.006524 0.025404 4.15895 0.79094 4.52099 0.000973 0.009060 0.035138 13.86388 7.99713 4.51593 0.001812 0.000345 0.034130 9.70262 5.59316 4.52453 0.001041 -0.008774 0.024181 8.32184 3.18913 4.51061 -0.004466 -0.001397 0.033475 6.93395 5.60017 4.51727 -0.005114 -0.007864 0.032515 11.09189 3.19305 4.51665 -0.001215 -0.002501 0.036490 8.31575 7.99587 4.52249 -0.007554 0.005952 0.026082 1.38580 0.79729 4.51611 -0.001369 0.004182 0.031267 5.54198 7.99999 4.51365 -0.003258 -0.000688 0.035603 9.70363 0.79451 4.52732 0.001962 0.004947 0.025372 6.95735 3.98601 6.78128 -0.009587 0.012530 0.031380 5.55655 1.56511 6.81341 -0.007623 0.016353 0.003110 4.15949 3.98151 6.88443 0.006564 -0.003742 -0.128102 8.32292 1.58480 6.83374 0.000962 0.004375 -0.008976 5.55908 6.40875 6.81148 -0.005392 -0.024294 0.011368 15.24833 8.79109 6.82691 0.003296 0.007562 -0.018737 13.85116 6.40490 6.81994 0.007044 -0.012382 -0.007469 12.47872 8.78770 6.82412 -0.003574 -0.000421 -0.020019 2.76611 1.56625 6.81612 0.008968 0.016062 0.000095 12.45452 3.99076 6.82015 0.016608 -0.001909 -0.008033 11.08919 1.58736 6.82653 -0.007353 -0.004218 -0.012888 9.70848 3.98795 6.82882 -0.007926 0.003235 -0.014708 9.70520 8.78235 6.82531 -0.004535 0.001050 -0.018252 8.32334 6.39095 6.83741 -0.007174 -0.008335 0.004458 6.93285 8.78816 6.82343 0.001554 -0.002216 -0.020748 11.08690 6.39078 6.82784 -0.001592 -0.000818 -0.018625 7.22169 3.38647 9.60762 0.152839 -0.181846 -0.038851 7.21845 4.89242 9.24934 0.231967 0.324957 -0.482216 5.18261 4.14083 9.39026 -0.293804 0.001994 -0.129385 3.78707 4.90799 9.32092 -0.028214 0.009097 0.039940 6.77426 4.23126 9.82340 -0.617045 -0.070686 -1.717897 4.21538 4.05259 9.11729 -0.008036 -0.014269 0.097823 8.47532 4.46736 11.73482 0.843034 0.573174 0.129002 6.44245 5.70630 12.50361 -0.193834 1.569108 0.026602 7.04757 4.55075 11.91930 -0.113257 -2.204037 2.106097 ----------------------------------------------------------------------------------- total drift: -0.000019 0.000135 0.000793 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9507338083 eV energy without entropy= -454.9531658672 energy(sigma->0) = -454.95154449 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.217 7.203 7.797 2 0.376 0.217 7.204 7.797 3 0.376 0.217 7.203 7.797 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.204 7.797 6 0.376 0.217 7.206 7.799 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.797 11 0.376 0.217 7.204 7.797 12 0.376 0.217 7.204 7.797 13 0.376 0.217 7.206 7.799 14 0.376 0.217 7.204 7.797 15 0.376 0.217 7.204 7.797 16 0.377 0.217 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.277 7.198 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.277 7.199 7.842 26 0.367 0.277 7.199 7.843 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.202 7.843 29 0.367 0.277 7.197 7.841 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.202 7.844 32 0.367 0.277 7.197 7.841 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.193 7.832 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.366 0.274 7.199 7.839 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.198 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.216 7.202 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.217 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.201 7.792 65 1.150 0.617 0.352 2.119 66 1.150 0.635 0.351 2.136 67 1.132 0.707 0.331 2.170 68 1.167 0.622 0.349 2.139 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.786 71 0.154 0.627 0.000 0.781 72 0.155 0.626 0.000 0.781 73 0.524 0.697 0.123 1.344 -------------------------------------------------- tot 29.45 21.54 462.37 513.36 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): 9421.941 User time (sec): 7476.859 System time (sec): 1945.082 Elapsed time (sec): 9430.941 Maximum memory used (kb): 216104. Average memory used (kb): N/A Minor page faults: 459507 Major page faults: 7 Voluntary context switches: 4517