vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.24 12:24:19 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 0.666 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 19 2.78 18 2.78 2 0.416 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.78 21 2.78 19 2.79 3 0.416 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.78 25 2.78 19 2.78 4 0.166 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.78 26 2.78 23 2.79 5 0.916 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.78 20 2.79 6 0.916 0.166 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.78 29 2.78 24 2.79 7 0.666 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.78 29 2.78 18 2.79 8 0.166 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.78 22 2.79 9 0.916 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.78 32 2.78 28 2.79 10 0.916 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78 20 2.79 11 0.666 0.916 1.000- 10 2.77 9 2.77 1 2.77 15 2.77 2 2.77 13 2.77 30 2.78 21 2.79 17 2.79 12 0.166 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78 27 2.79 13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.78 29 2.79 31 2.79 14 0.416 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.78 31 2.78 27 2.79 15 0.416 0.166 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78 22 2.79 16 0.166 0.416 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.78 20 2.78 22 2.79 17 0.749 0.749 0.078- 40 2.76 38 2.76 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.77 30 2.77 10 2.78 1 2.78 11 2.79 18 0.749 0.499 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 29 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.78 1 2.78 7 2.79 19 0.499 0.749 0.078- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.78 3 2.78 2 2.79 20 0.999 0.499 0.079- 36 2.76 24 2.77 22 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77 16 2.78 5 2.79 35 2.79 10 2.79 21 0.499 0.999 0.078- 37 2.77 39 2.77 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.78 2 2.78 11 2.79 22 0.249 0.250 0.079- 33 2.77 24 2.77 39 2.77 20 2.77 31 2.77 27 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.79 15 2.79 23 0.249 0.999 0.078- 46 2.77 45 2.77 39 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.78 2 2.78 4 2.79 24 0.999 0.250 0.079- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78 8 2.78 5 2.78 6 2.79 35 2.80 25 0.499 0.499 0.078- 43 2.76 42 2.77 41 2.77 19 2.77 29 2.77 31 2.77 18 2.77 26 2.77 27 2.77 7 2.78 14 2.78 3 2.78 26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.249 0.499 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78 33 2.78 16 2.78 14 2.79 12 2.79 28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78 10 2.78 12 2.78 9 2.79 34 2.79 29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 30 2.77 25 2.77 48 2.77 31 2.78 24 2.78 6 2.78 7 2.78 13 2.79 30 0.749 0.999 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.77 28 2.77 13 2.78 9 2.78 11 2.78 31 0.499 0.249 0.078- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78 15 2.78 33 2.78 14 2.78 13 2.79 32 0.999 1.000 0.078- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.77 28 2.78 6 2.78 4 2.78 9 2.78 33 0.332 0.333 0.157- 35 2.75 49 2.76 34 2.76 22 2.77 39 2.77 27 2.78 37 2.78 43 2.78 31 2.78 42 2.79 50 2.80 51 2.84 34 0.083 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 43 2.78 27 2.78 40 2.78 47 2.78 53 2.78 28 2.79 55 2.80 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 20 2.79 58 2.79 57 2.79 24 2.80 51 2.81 36 0.833 0.582 0.156- 20 2.76 18 2.77 41 2.77 38 2.77 44 2.77 17 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.583 0.082 0.156- 30 2.76 42 2.77 31 2.77 21 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 0.583 0.832 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.333 0.082 0.156- 45 2.77 21 2.77 22 2.77 23 2.77 46 2.77 38 2.77 33 2.77 35 2.77 37 2.78 50 2.79 57 2.80 61 2.81 40 0.833 0.833 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.80 54 2.81 56 2.81 41 0.583 0.582 0.156- 18 2.76 43 2.77 36 2.77 25 2.77 19 2.77 42 2.77 44 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.583 0.332 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 25 2.77 37 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.78 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.833 0.332 0.156- 24 2.76 46 2.76 29 2.77 18 2.77 48 2.77 36 2.77 42 2.77 41 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.333 0.832 0.156- 19 2.76 43 2.77 39 2.77 23 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.81 62 2.81 46 0.083 0.083 0.156- 24 2.76 44 2.76 23 2.77 32 2.77 39 2.77 47 2.77 48 2.77 45 2.77 35 2.78 57 2.80 59 2.81 63 2.81 47 0.082 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.79 54 2.81 63 2.81 48 0.833 0.082 0.156- 47 2.76 42 2.76 40 2.77 44 2.77 32 2.77 46 2.77 37 2.77 30 2.77 29 2.77 59 2.80 54 2.80 52 2.80 49 0.418 0.415 0.233- 66 2.64 33 2.76 60 2.76 42 2.76 52 2.77 62 2.77 43 2.78 65 2.78 50 2.79 53 2.80 51 2.80 50 0.418 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 39 2.79 49 2.79 51 2.80 33 2.80 51 0.165 0.415 0.237- 68 2.65 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 49 2.80 53 2.81 35 2.81 33 2.84 34 2.84 52 0.667 0.165 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.166 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.79 43 2.79 55 2.80 49 2.80 51 2.81 54 0.916 0.915 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 58 2.79 36 2.79 34 2.80 53 2.80 40 2.80 56 0.667 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 50 2.78 51 2.79 35 2.79 46 2.80 58 2.80 39 2.80 58 0.914 0.415 0.235- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 44 2.80 57 2.80 36 2.81 59 0.916 0.165 0.235- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.667 0.415 0.235- 58 2.74 49 2.76 59 2.77 64 2.77 52 2.78 62 2.78 41 2.80 44 2.80 42 2.82 61 0.417 0.914 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.81 39 2.81 62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 49 2.77 60 2.78 41 2.80 45 2.81 43 2.82 63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 62 2.77 59 2.77 54 2.77 45 2.80 46 2.81 47 2.81 64 0.666 0.665 0.235- 62 2.76 58 2.76 55 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81 38 2.81 65 0.491 0.357 0.326- 69 0.98 66 1.55 67 2.33 49 2.78 66 0.407 0.516 0.317- 69 0.98 65 1.55 67 2.27 49 2.64 67 0.252 0.440 0.322- 70 1.00 68 1.58 66 2.27 65 2.33 51 2.71 68 0.088 0.531 0.320- 70 0.98 67 1.58 51 2.65 69 0.402 0.441 0.333- 65 0.98 66 0.98 70 0.165 0.437 0.315- 68 0.98 67 1.00 71 0.545 0.459 0.404- 72 0.290 0.590 0.425- 73 0.415 0.461 0.411- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552 length of vectors 11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552 position of ions in fractional coordinates (direct lattice) 0.665597400 0.666058820 0.999912870 0.415694450 0.915965030 0.999869380 0.415687910 0.666081720 0.999894020 0.165623680 0.916090180 0.999802670 0.915682370 0.415994480 0.000041430 0.915633540 0.166073140 0.999896810 0.665723290 0.415975460 0.999853140 0.165660930 0.166092600 0.000072890 0.915548470 0.916115350 0.999803510 0.915583340 0.666028310 0.999940660 0.665652300 0.916001070 0.999847410 0.165596630 0.666073210 0.999874310 0.665752360 0.165934920 0.999877970 0.415695590 0.415946720 0.999869900 0.415661010 0.165952220 0.000013660 0.165621220 0.415956440 0.000035470 0.749081150 0.749194060 0.078310070 0.749144600 0.499302400 0.078327760 0.499124020 0.749251390 0.078362890 0.999292550 0.499168380 0.078569220 0.499040880 0.999232760 0.078327820 0.249019440 0.249519080 0.078661830 0.249158010 0.999373120 0.078284030 0.999430310 0.249572910 0.078552890 0.499129050 0.499240360 0.078187610 0.249061590 0.749375480 0.078181210 0.249028280 0.499224340 0.078333600 0.999092650 0.749141750 0.078219190 0.749201100 0.249293140 0.078303310 0.749001970 0.999388110 0.078285850 0.498798810 0.249368280 0.078319380 0.999012640 0.999568950 0.078200490 0.331548810 0.332593440 0.156528550 0.082988580 0.581797020 0.156563360 0.083533480 0.333010600 0.157320600 0.832568390 0.582223390 0.156141080 0.582865530 0.082416200 0.155926520 0.582964320 0.832195610 0.156015450 0.332827710 0.081830280 0.156136050 0.832877400 0.832516970 0.155761970 0.582992670 0.581821380 0.156060960 0.583476150 0.331536510 0.155563510 0.332787250 0.582847890 0.155635380 0.833385230 0.331887680 0.155914730 0.332509860 0.832433080 0.155939150 0.082549420 0.082668360 0.155932370 0.082082970 0.833040330 0.155541900 0.832846260 0.082339280 0.156151910 0.417878730 0.414881280 0.233381540 0.417957230 0.162869640 0.235044280 0.165312930 0.415068460 0.237428580 0.666940590 0.164576630 0.235533620 0.166137400 0.667615270 0.234407490 0.916252520 0.915434060 0.235271420 0.914272170 0.667006800 0.234995890 0.666552370 0.914962430 0.235266170 0.166668190 0.163065180 0.235343960 0.914324740 0.415288630 0.235383620 0.916390050 0.164919940 0.235397960 0.666982840 0.414936750 0.235262820 0.416755080 0.914470900 0.235339720 0.416849260 0.665571480 0.235431510 0.166493490 0.915112090 0.235161580 0.666016960 0.665236450 0.235410350 0.490655050 0.357483850 0.325709930 0.406520380 0.516338230 0.316652120 0.251792240 0.440200010 0.322338520 0.087651830 0.531109250 0.319968880 0.401818230 0.441055280 0.332816860 0.165461730 0.436666280 0.315384870 0.544741800 0.458536650 0.404140850 0.290254530 0.589825590 0.424636390 0.414648240 0.461376090 0.410905690 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 11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552 length of vectors 11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 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) 0.66559740 0.66605882 0.99991287 0.41569445 0.91596503 0.99986938 0.41568791 0.66608172 0.99989402 0.16562368 0.91609018 0.99980267 0.91568237 0.41599448 0.00004143 0.91563354 0.16607314 0.99989681 0.66572329 0.41597546 0.99985314 0.16566093 0.16609260 0.00007289 0.91554847 0.91611535 0.99980351 0.91558334 0.66602831 0.99994066 0.66565230 0.91600107 0.99984741 0.16559663 0.66607321 0.99987431 0.66575236 0.16593492 0.99987797 0.41569559 0.41594672 0.99986990 0.41566101 0.16595222 0.00001366 0.16562122 0.41595644 0.00003547 0.74908115 0.74919406 0.07831007 0.74914460 0.49930240 0.07832776 0.49912402 0.74925139 0.07836289 0.99929255 0.49916838 0.07856922 0.49904088 0.99923276 0.07832782 0.24901944 0.24951908 0.07866183 0.24915801 0.99937312 0.07828403 0.99943031 0.24957291 0.07855289 0.49912905 0.49924036 0.07818761 0.24906159 0.74937548 0.07818121 0.24902828 0.49922434 0.07833360 0.99909265 0.74914175 0.07821919 0.74920110 0.24929314 0.07830331 0.74900197 0.99938811 0.07828585 0.49879881 0.24936828 0.07831938 0.99901264 0.99956895 0.07820049 0.33154881 0.33259344 0.15652855 0.08298858 0.58179702 0.15656336 0.08353348 0.33301060 0.15732060 0.83256839 0.58222339 0.15614108 0.58286553 0.08241620 0.15592652 0.58296432 0.83219561 0.15601545 0.33282771 0.08183028 0.15613605 0.83287740 0.83251697 0.15576197 0.58299267 0.58182138 0.15606096 0.58347615 0.33153651 0.15556351 0.33278725 0.58284789 0.15563538 0.83338523 0.33188768 0.15591473 0.33250986 0.83243308 0.15593915 0.08254942 0.08266836 0.15593237 0.08208297 0.83304033 0.15554190 0.83284626 0.08233928 0.15615191 0.41787873 0.41488128 0.23338154 0.41795723 0.16286964 0.23504428 0.16531293 0.41506846 0.23742858 0.66694059 0.16457663 0.23553362 0.16613740 0.66761527 0.23440749 0.91625252 0.91543406 0.23527142 0.91427217 0.66700680 0.23499589 0.66655237 0.91496243 0.23526617 0.16666819 0.16306518 0.23534396 0.91432474 0.41528863 0.23538362 0.91639005 0.16491994 0.23539796 0.66698284 0.41493675 0.23526282 0.41675508 0.91447090 0.23533972 0.41684926 0.66557148 0.23543151 0.16649349 0.91511209 0.23516158 0.66601696 0.66523645 0.23541035 0.49065505 0.35748385 0.32570993 0.40652038 0.51633823 0.31665212 0.25179224 0.44020001 0.32233852 0.08765183 0.53110925 0.31996888 0.40181823 0.44105528 0.33281686 0.16546173 0.43666628 0.31538487 0.54474180 0.45853665 0.40414085 0.29025453 0.58982559 0.42463639 0.41464824 0.46137609 0.41090569 position of ions in cartesian coordinates (Angst): 11.07167543 6.39518838 29.04987890 9.68636900 8.79467210 29.04861541 8.30108088 6.39540826 29.04933127 6.91455317 8.79587373 29.04667733 12.45812332 3.99418638 0.00120364 11.07215552 1.59455739 29.04941232 9.68674659 3.99400376 29.04814360 2.75739215 1.59474424 0.00211763 15.22903377 8.79611540 29.04670173 13.84307539 6.39489544 29.05068627 12.45782644 8.79501814 29.04797713 5.52829673 6.39532655 29.04875864 8.30098168 1.59323027 29.04886497 6.91455519 3.99372781 29.04863052 5.52833982 1.59339638 0.00039686 4.14205957 3.99382114 0.00103049 12.45810745 7.19341446 2.27509628 11.07354902 4.79407045 2.27561022 9.68717558 7.19396492 2.27663083 13.84617136 4.79278365 2.28262521 11.07201302 9.59417029 2.27561196 4.14405012 2.39576667 2.28531576 8.30236473 9.59551796 2.27433975 12.46407871 2.39628352 2.28215079 8.30130773 4.79347477 2.27153852 6.91544634 7.19515638 2.27135259 5.52837673 4.79332096 2.27577988 15.22966994 7.19291221 2.27245600 9.68826162 2.39359730 2.27489989 13.84416777 9.59566189 2.27439263 6.91249303 2.39431876 2.27536676 16.61701351 9.59739823 2.27191272 5.51956353 3.19340821 4.54753165 4.14524871 5.58614560 4.54854296 2.77215491 3.19741359 4.57054261 12.45812858 5.59023940 4.53627471 6.91904185 0.79132219 4.53004123 11.07650172 7.99035692 4.53262486 4.14364956 0.78569646 4.53612858 13.84904446 7.99344247 4.52526065 9.68887903 5.58637949 4.53394703 8.30679769 3.18326006 4.51949491 6.92056700 5.59623556 4.52158291 11.07946133 3.18663183 4.52969870 8.30105460 7.99263699 4.53040816 1.37348507 0.79374331 4.53021118 5.52796300 7.99846753 4.51886709 9.69012677 0.79058364 4.53658935 6.93285323 3.98349795 6.78029624 5.53670965 1.56379887 6.82860285 4.13371912 3.98529516 6.89787251 8.30662585 1.58018860 6.84281935 5.54284052 6.41013270 6.81010256 15.23306280 8.78957397 6.83520181 13.83396279 6.40429045 6.82719700 12.46204778 8.78504560 6.83504929 2.75177719 1.56567635 6.83730927 12.43915856 3.98740913 6.83846149 11.07415016 1.58348490 6.83887810 9.69495305 3.98403055 6.83495196 9.68984547 8.78032615 6.83718609 8.31112816 6.39050917 6.83985281 6.91877468 8.78648256 6.83201069 11.07176829 6.38729237 6.83923806 7.42153723 3.43239440 9.46265851 7.36934586 4.95764060 9.19950729 5.23182206 4.22659667 9.36471092 3.91596458 5.09946510 9.29586717 6.89988633 4.23480858 9.66913195 4.25509528 4.19266743 9.16269063 8.58137274 4.40265660 11.74126577 6.48769152 5.66323221 12.33671061 7.15477876 4.42991959 11.93780068 -------------------------------------------------------------------------------------------------------- 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 4728 (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) : 0.4219343E+04 (-0.2538504E+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 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14401.804268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011042 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64115261 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400525.81563560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96434109 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00224324 eigenvalues EBANDS = 2458.84579538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4219.34302809 eV energy without entropy = 4219.34527133 energy(sigma->0) = 4219.34377583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4324919E+04 (-0.3925922E+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 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14401.804268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011042 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64115261 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400525.81563560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96434109 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00531414 eigenvalues EBANDS = -1866.08101646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.57622637 eV energy without entropy = -105.58154051 energy(sigma->0) = -105.57799775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3211420E+03 (-0.3006422E+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 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14401.804268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011042 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64115261 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400525.81563560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96434109 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01337984 eigenvalues EBANDS = -2187.23106554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.71820975 eV energy without entropy = -426.73158959 energy(sigma->0) = -426.72266970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8549436E+01 (-0.8431268E+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 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14401.804268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011042 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64115261 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400525.81563560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96434109 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01536095 eigenvalues EBANDS = -2195.78248231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.26764542 eV energy without entropy = -435.28300637 energy(sigma->0) = -435.27276573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.2912228E+00 (-0.2905489E+00) number of electron 674.0000008 magnetization 69.8805501 augmentation part 188.3628812 magnetization 53.6128642 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem Tr[quadrupol] -14401.804268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10040E+02 rms(broyden)= 0.10039E+02 rms(prec ) = 0.10114E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64115261 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400525.81563560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96434109 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01525634 eigenvalues EBANDS = -2196.07360052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.55886823 eV energy without entropy = -435.57412457 energy(sigma->0) = -435.56395367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9705 total energy-change (2. order) : 0.4579544E+02 (-0.1075321E+02) number of electron 674.0000008 magnetization 67.1089035 augmentation part 199.4968148 magnetization 51.3697376 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.908648 electrons x Angstroem Tr[quadrupol] -14388.915312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024154 eV added-field ion interaction 43.401814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73140E+01 rms(broyden)= 0.73134E+01 rms(prec ) = 0.78702E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8929 0.8929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.02985537 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399669.10427631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.84595976 PAW double counting = 52142.57107015 -50434.67492866 entropy T*S EENTRO = 0.01135890 eigenvalues EBANDS = -2965.30015700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.76342365 eV energy without entropy = -389.77478255 energy(sigma->0) = -389.76720995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11467 total energy-change (2. order) :-0.4450820E+03 (-0.4736520E+02) number of electron 674.0000008 magnetization 65.5574610 augmentation part 180.7185946 magnetization 45.8653757 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.809950 electrons x Angstroem Tr[quadrupol] -14387.870221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.356706 eV added-field ion interaction -487.825046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15363E+02 rms(broyden)= 0.15362E+02 rms(prec ) = 0.20737E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5969 1.0514 0.1423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 864.47044279 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400519.74293480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.40310876 PAW double counting = 55999.31474995 -54323.82619678 entropy T*S EENTRO = -0.00138126 eigenvalues EBANDS = -1988.32086706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -834.84538427 eV energy without entropy = -834.84400301 energy(sigma->0) = -834.84492385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9995 total energy-change (2. order) : 0.3377958E+03 (-0.1188916E+02) number of electron 674.0000008 magnetization 62.6988660 augmentation part 195.6376129 magnetization 50.3966421 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.336207 electrons x Angstroem Tr[quadrupol] -14403.213161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.159669 eV added-field ion interaction 125.530210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91876E+01 rms(broyden)= 0.91872E+01 rms(prec ) = 0.10316E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6251 1.3910 0.3284 0.1560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1479.02273572 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400231.01430109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.15505455 PAW double counting = 57964.75715882 -56314.03399436 entropy T*S EENTRO = -0.00982734 eigenvalues EBANDS = -2528.78407589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.04955545 eV energy without entropy = -497.03972810 energy(sigma->0) = -497.04627967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) : 0.7847639E+02 (-0.6715960E+01) number of electron 674.0000008 magnetization 60.1029616 augmentation part 200.2894958 magnetization 49.4681142 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.311677 electrons x Angstroem Tr[quadrupol] -14379.313260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002842 eV added-field ion interaction -13.957419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58256E+01 rms(broyden)= 0.58254E+01 rms(prec ) = 0.77764E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7097 1.6821 0.6686 0.3685 0.1195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.69193386 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399599.39036775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.67843811 PAW double counting = 60750.01497100 -59129.47998628 entropy T*S EENTRO = -0.02029615 eigenvalues EBANDS = -2916.92555357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.57316665 eV energy without entropy = -418.55287049 energy(sigma->0) = -418.56640126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10355 total energy-change (2. order) : 0.2353539E+02 (-0.4216728E+01) number of electron 674.0000008 magnetization 58.3241448 augmentation part 199.6744999 magnetization 43.8772122 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.714468 electrons x Angstroem Tr[quadrupol] -14410.296149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.215560 eV added-field ion interaction -105.360533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44406E+01 rms(broyden)= 0.44402E+01 rms(prec ) = 0.64164E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6928 1.8069 0.5949 0.5949 0.3443 0.1229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.07610199 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400344.57229085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41708235 PAW double counting = 61242.23273421 -59614.35645363 entropy T*S EENTRO = -0.02156749 eigenvalues EBANDS = -2065.67107841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.03777768 eV energy without entropy = -395.01621019 energy(sigma->0) = -395.03058852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) : 0.9848142E+01 (-0.2392217E+01) number of electron 674.0000008 magnetization 56.7065519 augmentation part 199.3372993 magnetization 40.1885124 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -1.286107 electrons x Angstroem Tr[quadrupol] -14424.429861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048390 eV added-field ion interaction -69.105719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43667E+01 rms(broyden)= 0.43665E+01 rms(prec ) = 0.54057E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6620 2.0811 0.6591 0.4408 0.4408 0.1240 0.2260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.49808660 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400596.21819579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.38847649 PAW double counting = 61743.95429615 -60117.68700132 entropy T*S EENTRO = -0.01652890 eigenvalues EBANDS = -1840.96646298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.18963561 eV energy without entropy = -385.17310671 energy(sigma->0) = -385.18412598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9992 total energy-change (2. order) : 0.1150806E+02 (-0.7534421E+00) number of electron 674.0000008 magnetization 55.6636284 augmentation part 200.4214272 magnetization 39.2379400 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.480349 electrons x Angstroem Tr[quadrupol] -14416.191998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006750 eV added-field ion interaction -27.243504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28126E+01 rms(broyden)= 0.28118E+01 rms(prec ) = 0.35378E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6380 2.0653 0.5488 0.5488 0.4569 0.4569 0.1235 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.40194064 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400393.88851877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.63832183 PAW double counting = 62473.40272764 -60855.94325626 entropy T*S EENTRO = 0.00854997 eigenvalues EBANDS = -2063.15903448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.68157528 eV energy without entropy = -373.69012525 energy(sigma->0) = -373.68442527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10163 total energy-change (2. order) :-0.3872115E+00 (-0.3698904E+00) number of electron 674.0000008 magnetization 54.9726498 augmentation part 200.7927707 magnetization 39.1145301 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.014572 electrons x Angstroem Tr[quadrupol] -14409.540949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.696058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22497E+01 rms(broyden)= 0.22497E+01 rms(prec ) = 0.28146E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6048 2.0709 0.5492 0.5492 0.4848 0.4848 0.1236 0.3391 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.95613121 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400233.98513738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.61733693 PAW double counting = 62398.38130514 -60781.09858796 entropy T*S EENTRO = -0.00204579 eigenvalues EBANDS = -2247.79548311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.06878680 eV energy without entropy = -374.06674102 energy(sigma->0) = -374.06810487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10137 total energy-change (2. order) : 0.7507901E+00 (-0.1418849E+00) number of electron 674.0000008 magnetization 53.4929541 augmentation part 200.8624243 magnetization 37.5719117 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.124231 electrons x Angstroem Tr[quadrupol] -14405.397484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000452 eV added-field ion interaction 4.821963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14208E+01 rms(broyden)= 0.14207E+01 rms(prec ) = 0.16307E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6310 2.1030 0.7843 0.7843 0.4682 0.4682 0.4915 0.1236 0.2603 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.47370631 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400148.09336494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.91814158 PAW double counting = 62388.65488784 -60771.41935216 entropy T*S EENTRO = -0.01462528 eigenvalues EBANDS = -2336.69508419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.31799670 eV energy without entropy = -373.30337142 energy(sigma->0) = -373.31312160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10442 total energy-change (2. order) :-0.4498481E+01 (-0.1445231E+00) number of electron 674.0000008 magnetization 51.4271923 augmentation part 201.0590204 magnetization 35.6175497 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.385606 electrons x Angstroem Tr[quadrupol] -14398.226536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004350 eV added-field ion interaction 13.816571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12341E+01 rms(broyden)= 0.12340E+01 rms(prec ) = 0.13529E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6439 2.0821 0.9834 0.9834 0.5438 0.5438 0.3591 0.3591 0.1236 0.2512 0.2092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.46441605 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400008.34746297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.13122787 PAW double counting = 62449.46389523 -60832.90363761 entropy T*S EENTRO = -0.00780615 eigenvalues EBANDS = -2485.47480409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.81647752 eV energy without entropy = -377.80867137 energy(sigma->0) = -377.81387547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10549 total energy-change (2. order) :-0.5432345E+01 (-0.1445288E+00) number of electron 674.0000008 magnetization 48.3273168 augmentation part 201.0204847 magnetization 33.0207482 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.730121 electrons x Angstroem Tr[quadrupol] -14395.161300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015595 eV added-field ion interaction 45.766427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11942E+01 rms(broyden)= 0.11942E+01 rms(prec ) = 0.13897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6743 1.8655 1.2552 1.2552 0.6509 0.6509 0.4215 0.4215 0.1236 0.3051 0.2747 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.40302727 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399941.24706694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.78925337 PAW double counting = 62432.52833373 -60814.60141583 entropy T*S EENTRO = -0.01307539 eigenvalues EBANDS = -2587.96557279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24882242 eV energy without entropy = -383.23574704 energy(sigma->0) = -383.24446396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11426 total energy-change (2. order) :-0.6441085E+01 (-0.2613085E+00) number of electron 674.0000008 magnetization 46.4705536 augmentation part 200.6385224 magnetization 31.9460928 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.994846 electrons x Angstroem Tr[quadrupol] -14394.135151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028954 eV added-field ion interaction 71.264927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97782E+00 rms(broyden)= 0.97778E+00 rms(prec ) = 0.10417E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6752 1.8383 1.8383 0.6551 0.6551 0.8237 0.7476 0.3654 0.3654 0.1236 0.2689 0.2308 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.88816842 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399922.47004897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.97865413 PAW double counting = 62351.28423553 -60730.31400121 entropy T*S EENTRO = -0.00315905 eigenvalues EBANDS = -2637.91145075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.68990776 eV energy without entropy = -389.68674871 energy(sigma->0) = -389.68885475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10329 total energy-change (2. order) :-0.2087456E+01 (-0.6346902E-01) number of electron 674.0000008 magnetization 45.9873397 augmentation part 200.7716101 magnetization 31.5779174 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 1.127327 electrons x Angstroem Tr[quadrupol] -14393.689686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037179 eV added-field ion interaction 87.482128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89573E+00 rms(broyden)= 0.89484E+00 rms(prec ) = 0.94327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6453 1.9129 1.9129 0.7665 0.7665 0.6527 0.6527 0.3578 0.3578 0.1236 0.2728 0.1937 0.2096 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1441.09714420 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399909.54122150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.60491084 PAW double counting = 62348.98048459 -60727.40607993 entropy T*S EENTRO = -0.00875689 eigenvalues EBANDS = -2668.36153926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.77736381 eV energy without entropy = -391.76860692 energy(sigma->0) = -391.77444484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) : 0.8161747E-01 (-0.1501472E-01) number of electron 674.0000008 magnetization 43.4249451 augmentation part 200.5043961 magnetization 29.3478303 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 1.082874 electrons x Angstroem Tr[quadrupol] -14394.062380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034305 eV added-field ion interaction 87.263373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63218E+00 rms(broyden)= 0.63151E+00 rms(prec ) = 0.65427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6611 1.9869 1.9869 0.6823 0.6823 0.7742 0.7742 0.4435 0.4435 0.4681 0.1236 0.2537 0.2537 0.1895 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.88126362 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399918.78745187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.53185214 PAW double counting = 62348.64982966 -60727.26450920 entropy T*S EENTRO = -0.01131267 eigenvalues EBANDS = -2658.55311217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.69574634 eV energy without entropy = -391.68443366 energy(sigma->0) = -391.69197545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11725 total energy-change (2. order) :-0.3886172E+01 (-0.6483094E-01) number of electron 674.0000008 magnetization 39.0509996 augmentation part 200.5452516 magnetization 25.8650190 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.165053 electrons x Angstroem Tr[quadrupol] -14392.252203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039709 eV added-field ion interaction 86.933644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66047E+00 rms(broyden)= 0.66044E+00 rms(prec ) = 0.73511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7195 2.2583 2.2583 1.0110 1.0110 0.6425 0.6425 0.7473 0.3833 0.3833 0.4028 0.1236 0.2594 0.2594 0.2194 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.54613018 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399890.20658350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.51872991 PAW double counting = 62360.79564175 -60739.84015229 entropy T*S EENTRO = -0.01438645 eigenvalues EBANDS = -2687.23899257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.58191883 eV energy without entropy = -395.56753238 energy(sigma->0) = -395.57712335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12945 total energy-change (2. order) :-0.4390442E+01 (-0.1627930E+00) number of electron 674.0000008 magnetization 34.8712040 augmentation part 200.4414293 magnetization 23.2874421 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.157062 electrons x Angstroem Tr[quadrupol] -14391.580057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039166 eV added-field ion interaction 72.528514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60843E+00 rms(broyden)= 0.60839E+00 rms(prec ) = 0.66993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7511 2.5272 2.5272 1.1556 1.1556 0.6329 0.6329 0.6115 0.6115 0.3886 0.3886 0.3498 0.1236 0.2504 0.2504 0.1907 0.2204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.14154290 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.61076307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.44191676 PAW double counting = 62267.98973975 -60646.34481861 entropy T*S EENTRO = -0.01627252 eigenvalues EBANDS = -2671.43140011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.97236075 eV energy without entropy = -399.95608822 energy(sigma->0) = -399.96693657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12828 total energy-change (2. order) :-0.3712998E+01 (-0.1293544E+00) number of electron 674.0000008 magnetization 30.2997931 augmentation part 200.2955591 magnetization 20.1719476 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.100523 electrons x Angstroem Tr[quadrupol] -14391.796886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035432 eV added-field ion interaction 65.700907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58009E+00 rms(broyden)= 0.58008E+00 rms(prec ) = 0.63601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7976 3.5928 2.3407 1.2561 1.2561 0.6395 0.6395 0.6857 0.6857 0.3949 0.3949 0.3969 0.1236 0.1907 0.2454 0.2454 0.2455 0.2256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.31767010 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399903.67795951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.86321826 PAW double counting = 62176.63499202 -60554.18011302 entropy T*S EENTRO = -0.01457575 eigenvalues EBANDS = -2656.48628504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.68535879 eV energy without entropy = -403.67078304 energy(sigma->0) = -403.68050021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12857 total energy-change (2. order) :-0.3514954E+01 (-0.1275370E+00) number of electron 674.0000008 magnetization 25.7747444 augmentation part 200.1428625 magnetization 17.2366061 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.985988 electrons x Angstroem Tr[quadrupol] -14392.098814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028441 eV added-field ion interaction 52.979612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58708E+00 rms(broyden)= 0.58706E+00 rms(prec ) = 0.67073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8549 4.7663 2.3146 1.3456 1.3456 0.6532 0.6532 0.7032 0.7032 0.5446 0.3938 0.3938 0.1236 0.3279 0.2560 0.2560 0.2237 0.1908 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.60336654 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399914.84647361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.40318683 PAW double counting = 62091.95745422 -60468.87282689 entropy T*S EENTRO = -0.01912471 eigenvalues EBANDS = -2634.28358978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.20031325 eV energy without entropy = -407.18118854 energy(sigma->0) = -407.19393835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12645 total energy-change (2. order) :-0.2814754E+01 (-0.1087909E+00) number of electron 674.0000008 magnetization 22.8734238 augmentation part 200.0227405 magnetization 16.2679860 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.875452 electrons x Angstroem Tr[quadrupol] -14394.734470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022421 eV added-field ion interaction 75.772268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61625E+00 rms(broyden)= 0.61624E+00 rms(prec ) = 0.71631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8487 5.0669 2.3751 1.3921 1.3921 0.6633 0.6633 0.7132 0.7132 0.5794 0.3937 0.3937 0.3325 0.1236 0.2606 0.2606 0.2212 0.2162 0.1907 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.40204166 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399937.30493971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.32533517 PAW double counting = 62014.77804279 -60391.43036207 entropy T*S EENTRO = -0.02449562 eigenvalues EBANDS = -2635.61838325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.01506689 eV energy without entropy = -409.99057126 energy(sigma->0) = -410.00690168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11668 total energy-change (2. order) :-0.1266265E+01 (-0.4007958E-01) number of electron 674.0000008 magnetization 22.9523032 augmentation part 199.9600984 magnetization 17.7180873 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.753421 electrons x Angstroem Tr[quadrupol] -14396.790938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016606 eV added-field ion interaction 76.449867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58270E+00 rms(broyden)= 0.58269E+00 rms(prec ) = 0.65831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8305 5.0251 2.3222 1.3524 1.3524 0.7368 0.7368 0.6556 0.6556 0.5211 0.6174 0.3921 0.3921 0.1236 0.3491 0.2760 0.2512 0.2512 0.2241 0.1906 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.08545530 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399963.45406125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.33345300 PAW double counting = 61951.21062850 -60327.64964643 entropy T*S EENTRO = -0.02239726 eigenvalues EBANDS = -2610.64245753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28133153 eV energy without entropy = -411.25893428 energy(sigma->0) = -411.27386578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10681 total energy-change (2. order) :-0.1095973E+00 (-0.1527613E-02) number of electron 674.0000008 magnetization 22.9342295 augmentation part 199.9606234 magnetization 17.6725762 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.783171 electrons x Angstroem Tr[quadrupol] -14397.062246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017944 eV added-field ion interaction 86.478621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57058E+00 rms(broyden)= 0.57058E+00 rms(prec ) = 0.63766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7942 5.0110 2.3225 1.3503 1.3503 0.5672 0.7409 0.7409 0.6551 0.6551 0.6176 0.3924 0.3924 0.3498 0.1236 0.2748 0.2511 0.2511 0.2242 0.1906 0.1848 0.0336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.11287223 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399962.75311274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.20640606 PAW double counting = 61952.83491007 -60329.28507059 entropy T*S EENTRO = -0.02323458 eigenvalues EBANDS = -2621.34139345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.39092885 eV energy without entropy = -411.36769428 energy(sigma->0) = -411.38318399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11297 total energy-change (2. order) :-0.6590249E-01 (-0.4375622E-03) number of electron 674.0000008 magnetization 22.9541461 augmentation part 199.9576386 magnetization 17.7004456 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.792933 electrons x Angstroem Tr[quadrupol] -14397.260125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018394 eV added-field ion interaction 89.922302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55210E+00 rms(broyden)= 0.55210E+00 rms(prec ) = 0.60680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7701 5.0166 2.3260 1.3510 1.3510 0.6351 0.7385 0.7385 0.6556 0.6556 0.6192 0.3921 0.3921 0.3479 0.1236 0.2736 0.2512 0.2512 0.2242 0.1906 0.1850 0.1116 0.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1443.55610279 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399964.09921817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.13092788 PAW double counting = 61954.01310251 -60330.45732328 entropy T*S EENTRO = -0.02413180 eigenvalues EBANDS = -2623.43398543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45683134 eV energy without entropy = -411.43269955 energy(sigma->0) = -411.44878741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10225 total energy-change (2. order) :-0.1137242E+00 (-0.1072637E-03) number of electron 674.0000008 magnetization 22.6768831 augmentation part 199.9581101 magnetization 17.4134680 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.795696 electrons x Angstroem Tr[quadrupol] -14397.288246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018522 eV added-field ion interaction 92.609675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56750E+00 rms(broyden)= 0.56750E+00 rms(prec ) = 0.63054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7757 5.0175 2.3109 1.3494 1.3494 0.6627 0.6627 0.7484 0.7484 0.6529 0.6529 0.6171 0.3927 0.3927 0.3473 0.1236 0.2171 0.2171 0.2749 0.2514 0.2514 0.2238 0.1906 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1446.24334776 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399963.09350315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03053891 PAW double counting = 61949.01429805 -60325.43154580 entropy T*S EENTRO = -0.02356037 eigenvalues EBANDS = -2627.16782515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.57055559 eV energy without entropy = -411.54699523 energy(sigma->0) = -411.56270214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11798 total energy-change (2. order) : 0.9183442E-02 (-0.4137283E-03) number of electron 674.0000008 magnetization 20.0825281 augmentation part 199.9560996 magnetization 14.9607276 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.798638 electrons x Angstroem Tr[quadrupol] -14397.575348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018659 eV added-field ion interaction 92.952089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54089E+00 rms(broyden)= 0.54089E+00 rms(prec ) = 0.58154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8237 5.1404 2.2690 1.3588 1.3588 1.3460 1.3460 0.7537 0.7537 0.6474 0.6474 0.6376 0.3762 0.3762 0.3806 0.3806 0.1236 0.3279 0.2732 0.2534 0.2534 0.2235 0.1906 0.1857 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1446.58562418 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399966.30282225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.02825650 PAW double counting = 61955.30901898 -60331.76407748 entropy T*S EENTRO = -0.02453445 eigenvalues EBANDS = -2624.25053177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.56137215 eV energy without entropy = -411.53683770 energy(sigma->0) = -411.55319400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17297 total energy-change (2. order) :-0.5221906E+00 (-0.1888345E-01) number of electron 674.0000008 magnetization 19.3094834 augmentation part 199.9413871 magnetization 15.3704161 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.814776 electrons x Angstroem Tr[quadrupol] -14399.430693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019421 eV added-field ion interaction 92.399489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56923E+00 rms(broyden)= 0.56921E+00 rms(prec ) = 0.64995E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7884 5.1221 2.2730 1.2610 1.2610 1.3433 1.3433 0.7575 0.7575 0.6466 0.6466 0.6411 0.3834 0.3834 0.3733 0.3733 0.1489 0.1236 0.3234 0.2728 0.2539 0.2539 0.2234 0.1906 0.1858 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1446.03226284 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399986.85563211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.74651170 PAW double counting = 61984.11842384 -60360.60780856 entropy T*S EENTRO = -0.01746979 eigenvalues EBANDS = -2603.35754484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.08356278 eV energy without entropy = -412.06609299 energy(sigma->0) = -412.07773952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13264 total energy-change (2. order) :-0.6331135E+00 (-0.1318410E-02) number of electron 674.0000008 magnetization 18.2180620 augmentation part 199.9370647 magnetization 14.5802453 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.806633 electrons x Angstroem Tr[quadrupol] -14399.845314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019035 eV added-field ion interaction 91.476028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58950E+00 rms(broyden)= 0.58950E+00 rms(prec ) = 0.69379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8315 5.3396 2.2594 1.6666 1.6666 1.3605 1.3605 0.7344 0.7344 0.6557 0.6557 0.5556 0.5556 0.6317 0.3979 0.3979 0.1236 0.3264 0.3264 0.3171 0.2708 0.2555 0.2555 0.2231 0.1906 0.1859 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1445.10918777 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399991.15335300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.17903982 PAW double counting = 61987.25511146 -60363.76636703 entropy T*S EENTRO = -0.01418350 eigenvalues EBANDS = -2598.18380594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.71667628 eV energy without entropy = -412.70249278 energy(sigma->0) = -412.71194845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13193 total energy-change (2. order) :-0.1386327E+00 (-0.1455467E-02) number of electron 674.0000008 magnetization 15.0314329 augmentation part 199.9295765 magnetization 11.8433693 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.769693 electrons x Angstroem Tr[quadrupol] -14400.167519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017331 eV added-field ion interaction 87.286770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58246E+00 rms(broyden)= 0.58246E+00 rms(prec ) = 0.67652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8972 6.1312 2.1524 2.1524 2.2536 1.3579 1.3579 0.8416 0.8416 0.6406 0.6406 0.7224 0.7224 0.6793 0.4138 0.4138 0.3713 0.3713 0.1236 0.2995 0.2681 0.2560 0.2560 0.2230 0.1905 0.1846 0.1846 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.92163387 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399995.93012835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.04945421 PAW double counting = 61981.99900908 -60358.55761671 entropy T*S EENTRO = -0.00783168 eigenvalues EBANDS = -2589.18752356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.85530899 eV energy without entropy = -412.84747731 energy(sigma->0) = -412.85269843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16372 total energy-change (2. order) :-0.5327986E+00 (-0.9437525E-02) number of electron 674.0000008 magnetization 5.2692642 augmentation part 199.9202204 magnetization 3.0163925 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.652879 electrons x Angstroem Tr[quadrupol] -14401.040231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012470 eV added-field ion interaction 72.091661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54739E+00 rms(broyden)= 0.54739E+00 rms(prec ) = 0.62513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0646 10.7551 2.1950 2.1950 2.2341 1.2995 1.2995 1.1391 1.1391 0.7923 0.6353 0.6353 0.6958 0.6958 0.4510 0.4510 0.3903 0.3903 0.1236 0.3109 0.2577 0.2577 0.2593 0.2593 0.2229 0.1906 0.1858 0.1769 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.73138654 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400010.14792061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.56753266 PAW double counting = 61952.96134099 -60329.56950061 entropy T*S EENTRO = 0.01047211 eigenvalues EBANDS = -2559.79911282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.38810759 eV energy without entropy = -413.39857970 energy(sigma->0) = -413.39159830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17862 total energy-change (2. order) :-0.1744250E+01 (-0.6054428E-01) number of electron 674.0000008 magnetization 5.5727834 augmentation part 199.9485669 magnetization 5.0762574 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.355213 electrons x Angstroem Tr[quadrupol] -14404.788276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003691 eV added-field ion interaction 37.103336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73088E+00 rms(broyden)= 0.73088E+00 rms(prec ) = 0.93894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1203 13.2492 1.9529 1.9529 2.1129 1.5941 1.5941 0.9909 0.9909 0.7373 0.7373 0.6345 0.6345 0.7341 0.4673 0.4673 0.4582 0.3979 0.3979 0.1236 0.2899 0.2596 0.2596 0.2568 0.2568 0.2231 0.1906 0.1857 0.1746 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.75184016 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400062.08628779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37926823 PAW double counting = 61873.67109508 -60250.20028516 entropy T*S EENTRO = 0.00465753 eigenvalues EBANDS = -2473.51033944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13235724 eV energy without entropy = -415.13701477 energy(sigma->0) = -415.13390975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16902 total energy-change (2. order) : 0.2437170E+00 (-0.1149360E-01) number of electron 674.0000008 magnetization 6.3008552 augmentation part 199.9062503 magnetization 5.6158137 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.146308 electrons x Angstroem Tr[quadrupol] -14404.326798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000626 eV added-field ion interaction 9.171053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49906E+00 rms(broyden)= 0.49906E+00 rms(prec ) = 0.59805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 14.8748 2.0747 2.0747 2.1465 1.6273 1.6273 0.9774 0.9774 0.8540 0.8540 0.6323 0.6323 0.6339 0.6339 0.5187 0.4061 0.4061 0.3925 0.3925 0.1236 0.3017 0.2570 0.2570 0.2565 0.2422 0.2230 0.1906 0.1858 0.1747 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.82262170 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400069.25612004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42547513 PAW double counting = 61906.32373986 -60283.21215793 entropy T*S EENTRO = 0.00598964 eigenvalues EBANDS = -2437.85588280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.88864028 eV energy without entropy = -414.89462993 energy(sigma->0) = -414.89063683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16219 total energy-change (2. order) :-0.6762342E+00 (-0.6421652E-02) number of electron 674.0000008 magnetization 4.6897064 augmentation part 199.8980582 magnetization 3.7197711 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.019642 electrons x Angstroem Tr[quadrupol] -14404.335046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.820994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40040E+00 rms(broyden)= 0.40040E+00 rms(prec ) = 0.43662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2120 16.6960 2.0688 2.0688 2.1983 1.6628 1.6628 0.9732 0.9732 0.9281 0.9281 0.6337 0.6337 0.6629 0.6629 0.5661 0.4253 0.4253 0.3898 0.3898 0.1236 0.3091 0.2587 0.2587 0.2524 0.2524 0.2234 0.2294 0.1906 0.1858 0.1747 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47317746 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400072.98371834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63007501 PAW double counting = 61900.30828725 -60277.46015236 entropy T*S EENTRO = 0.00573001 eigenvalues EBANDS = -2425.39596769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56487452 eV energy without entropy = -415.57060453 energy(sigma->0) = -415.56678452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15837 total energy-change (2. order) :-0.4806052E+00 (-0.4345206E-02) number of electron 674.0000008 magnetization 1.5731704 augmentation part 199.9280323 magnetization 0.9228253 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.081465 electrons x Angstroem Tr[quadrupol] -14405.743290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction -5.349530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37101E+00 rms(broyden)= 0.37100E+00 rms(prec ) = 0.41132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 19.6257 1.9841 1.9841 2.2212 1.7571 1.7571 1.1777 1.1777 0.9197 0.9197 0.7238 0.7238 0.6361 0.6361 0.6104 0.4525 0.4525 0.3965 0.3965 0.3487 0.1236 0.2892 0.2585 0.2585 0.2546 0.2546 0.2232 0.1906 0.1852 0.1852 0.1749 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.30247077 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400080.47998825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.05084212 PAW double counting = 61876.12186564 -60253.48992518 entropy T*S EENTRO = 0.00699917 eigenvalues EBANDS = -2411.41543815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04547974 eV energy without entropy = -416.05247891 energy(sigma->0) = -416.04781280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16187 total energy-change (2. order) :-0.3548490E-01 (-0.5741041E-02) number of electron 674.0000008 magnetization 1.0384581 augmentation part 200.0264688 magnetization 1.0786724 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.156252 electrons x Angstroem Tr[quadrupol] -14407.162573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000714 eV added-field ion interaction -12.125405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37496E+00 rms(broyden)= 0.37496E+00 rms(prec ) = 0.45097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 21.2879 1.9695 1.9695 1.9777 1.9777 1.9170 1.3142 1.3142 0.9474 0.9474 0.7619 0.7619 0.6352 0.6352 0.5532 0.4876 0.4306 0.4306 0.4028 0.4028 0.1236 0.3202 0.2936 0.2577 0.2577 0.2487 0.2487 0.2231 0.1906 0.1858 0.1745 0.1643 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.52607568 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400080.33257187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79527041 PAW double counting = 61866.33770832 -60244.21307975 entropy T*S EENTRO = 0.00395887 eigenvalues EBANDS = -2404.05602045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08096464 eV energy without entropy = -416.08492351 energy(sigma->0) = -416.08228426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15273 total energy-change (2. order) : 0.1006798E+00 (-0.3118481E-02) number of electron 674.0000008 magnetization 1.1716772 augmentation part 200.0825926 magnetization 1.2554358 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.165862 electrons x Angstroem Tr[quadrupol] -14406.698131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000805 eV added-field ion interaction -13.366027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24234E+00 rms(broyden)= 0.24233E+00 rms(prec ) = 0.26085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3294 21.7770 1.9374 1.9374 2.1166 2.1166 1.7746 1.4190 1.4190 0.9441 0.9441 0.7726 0.7726 0.6349 0.6349 0.5314 0.5314 0.4692 0.4088 0.4088 0.4088 0.4088 0.1236 0.3088 0.2593 0.2593 0.2646 0.2519 0.2519 0.2232 0.1906 0.1858 0.1644 0.1748 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.28536320 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400058.28288453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58900112 PAW double counting = 61889.29302046 -60267.77180781 entropy T*S EENTRO = 0.00456588 eigenvalues EBANDS = -2423.95523728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98028483 eV energy without entropy = -415.98485071 energy(sigma->0) = -415.98180679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13369 total energy-change (2. order) :-0.3531111E+00 (-0.9435874E-03) number of electron 674.0000008 magnetization 1.1382908 augmentation part 200.1052862 magnetization 1.1646884 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.136523 electrons x Angstroem Tr[quadrupol] -14406.090610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000545 eV added-field ion interaction -11.001679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20241E+00 rms(broyden)= 0.20241E+00 rms(prec ) = 0.21233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 22.0125 1.9222 1.9222 2.1394 2.1394 1.8417 1.4725 1.4725 0.9390 0.9390 0.7618 0.7618 0.6346 0.6346 0.5476 0.5476 0.5155 0.4237 0.4237 0.3932 0.3932 0.1236 0.3213 0.2861 0.2861 0.2567 0.2567 0.2542 0.2420 0.2231 0.1906 0.1858 0.1748 0.1644 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.64997101 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400041.43948646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11179420 PAW double counting = 61901.94581416 -60280.63859489 entropy T*S EENTRO = 0.00404171 eigenvalues EBANDS = -2442.82462978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33339591 eV energy without entropy = -416.33743762 energy(sigma->0) = -416.33474315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11166 total energy-change (2. order) :-0.1429864E+00 (-0.2281226E-03) number of electron 674.0000008 magnetization 1.1662716 augmentation part 200.1152551 magnetization 1.1959481 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.111941 electrons x Angstroem Tr[quadrupol] -14405.864380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000367 eV added-field ion interaction -9.020780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18574E+00 rms(broyden)= 0.18574E+00 rms(prec ) = 0.19433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3070 22.1344 1.9230 1.9230 2.1508 2.1508 1.9841 1.5191 1.5191 0.9239 0.9239 0.7701 0.7701 0.6345 0.6345 0.6981 0.6981 0.5259 0.4375 0.4375 0.4425 0.4014 0.4014 0.1236 0.3129 0.2863 0.2579 0.2579 0.2495 0.2495 0.2230 0.1906 0.2010 0.1858 0.1750 0.1644 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.63104834 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400033.52956604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91264463 PAW double counting = 61906.76594873 -60285.51702393 entropy T*S EENTRO = 0.00343458 eigenvalues EBANDS = -2452.60056273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47638228 eV energy without entropy = -416.47981686 energy(sigma->0) = -416.47752714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11295 total energy-change (2. order) :-0.9010722E-01 (-0.2821004E-03) number of electron 674.0000008 magnetization 1.7787915 augmentation part 200.1244661 magnetization 1.7946604 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.078364 electrons x Angstroem Tr[quadrupol] -14405.591213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction -6.314988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17324E+00 rms(broyden)= 0.17324E+00 rms(prec ) = 0.18242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3025 22.0251 1.9266 1.9266 2.2035 2.2035 1.9960 1.6339 1.6339 1.0243 1.0243 0.9092 0.9092 0.7380 0.7380 0.6348 0.6348 0.5285 0.5285 0.4243 0.4243 0.4036 0.4036 0.1236 0.3301 0.2974 0.2748 0.2583 0.2583 0.2485 0.2485 0.2232 0.1906 0.1858 0.1744 0.1742 0.1643 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.33702742 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -400024.47337945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.76522845 PAW double counting = 61910.66801356 -60289.45184365 entropy T*S EENTRO = 0.00383624 eigenvalues EBANDS = -2464.27306620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56648950 eV energy without entropy = -416.57032573 energy(sigma->0) = -416.56776824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13770 total energy-change (2. order) :-0.1834272E+00 (-0.1242598E-02) number of electron 674.0000008 magnetization 2.2156475 augmentation part 200.1407363 magnetization 2.0526135 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.008654 electrons x Angstroem Tr[quadrupol] -14404.499557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.671544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13618E+00 rms(broyden)= 0.13618E+00 rms(prec ) = 0.14405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2963 21.9927 2.2970 1.9096 1.9096 1.9993 1.9993 1.8252 1.8252 1.1749 1.1749 0.9240 0.9240 0.7590 0.7590 0.6349 0.6349 0.5790 0.5790 0.4342 0.4220 0.4220 0.4049 0.4049 0.1236 0.3123 0.2865 0.2583 0.2583 0.2542 0.2542 0.2479 0.2231 0.1906 0.1858 0.1748 0.1714 0.1644 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32373672 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399997.10533058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43488828 PAW double counting = 61921.28627780 -60300.16925597 entropy T*S EENTRO = 0.00271004 eigenvalues EBANDS = -2498.38063711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74991667 eV energy without entropy = -416.75262670 energy(sigma->0) = -416.75082001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13627 total energy-change (2. order) :-0.9991186E-01 (-0.1072922E-02) number of electron 674.0000008 magnetization 1.7325947 augmentation part 200.1521950 magnetization 1.4307887 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.057061 electrons x Angstroem Tr[quadrupol] -14403.356239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 4.257772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12527E+00 rms(broyden)= 0.12527E+00 rms(prec ) = 0.13845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3187 22.2960 2.9818 2.5842 2.5842 1.9169 1.9169 1.4297 1.4297 1.2812 1.2812 0.9207 0.9207 0.8101 0.8101 0.6348 0.6348 0.6375 0.6375 0.4609 0.4217 0.4217 0.4040 0.4040 0.1236 0.3442 0.3157 0.2824 0.2581 0.2581 0.2550 0.2472 0.2472 0.2231 0.1906 0.1858 0.1748 0.1718 0.1645 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.90987211 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399972.49466794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21242798 PAW double counting = 61921.53774237 -60300.51005659 entropy T*S EENTRO = 0.00260236 eigenvalues EBANDS = -2526.36544296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84982853 eV energy without entropy = -416.85243089 energy(sigma->0) = -416.85069598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14278 total energy-change (2. order) :-0.1576782E+00 (-0.1666627E-02) number of electron 674.0000008 magnetization 1.2198796 augmentation part 200.1777457 magnetization 0.9756926 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.131591 electrons x Angstroem Tr[quadrupol] -14401.812692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000507 eV added-field ion interaction 8.641146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12844E+00 rms(broyden)= 0.12844E+00 rms(prec ) = 0.16612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 22.6378 3.5990 2.6267 2.6267 1.9303 1.9303 1.5045 1.5045 1.1390 1.1390 0.9175 0.9175 0.8437 0.8437 0.6347 0.6347 0.6649 0.6649 0.4964 0.4964 0.4169 0.4169 0.4054 0.4054 0.1236 0.3361 0.3015 0.2583 0.2583 0.2744 0.2231 0.2508 0.2508 0.2418 0.1906 0.1858 0.1748 0.1717 0.1646 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.29283393 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399936.10212912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87254610 PAW double counting = 61913.91319620 -60292.94017206 entropy T*S EENTRO = 0.00182855 eigenvalues EBANDS = -2566.90330445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00750670 eV energy without entropy = -417.00933526 energy(sigma->0) = -417.00811622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12274 total energy-change (2. order) : 0.5110852E-02 (-0.5612139E-03) number of electron 674.0000008 magnetization 0.8819696 augmentation part 200.1923638 magnetization 0.7384475 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.184846 electrons x Angstroem Tr[quadrupol] -14401.042885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001000 eV added-field ion interaction 10.483723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99314E-01 rms(broyden)= 0.99313E-01 rms(prec ) = 0.13127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 22.8966 4.3651 2.4991 2.4991 1.9371 1.9371 1.5775 1.5775 1.0618 1.0618 0.9137 0.9137 0.8721 0.8721 0.7738 0.7738 0.6347 0.6347 0.5743 0.5743 0.4229 0.4229 0.4029 0.4029 0.3727 0.1236 0.3101 0.2886 0.2582 0.2582 0.2720 0.2488 0.2488 0.2231 0.2387 0.1906 0.1858 0.1748 0.1717 0.1647 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.13491822 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399918.07010473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77884654 PAW double counting = 61916.90854666 -60295.99035541 entropy T*S EENTRO = 0.00171054 eigenvalues EBANDS = -2586.62365182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00239585 eV energy without entropy = -417.00410639 energy(sigma->0) = -417.00296603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11898 total energy-change (2. order) :-0.9072349E-01 (-0.4901626E-03) number of electron 674.0000008 magnetization 0.5349214 augmentation part 200.2012733 magnetization 0.4558330 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.240334 electrons x Angstroem Tr[quadrupol] -14400.148152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001690 eV added-field ion interaction 12.913747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91921E-01 rms(broyden)= 0.91920E-01 rms(prec ) = 0.12374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 23.2609 4.5660 2.3154 2.3154 1.9402 1.9402 1.9889 1.4812 1.2217 1.2217 0.9107 0.9107 1.0300 0.8125 0.8125 0.6347 0.6347 0.7601 0.7601 0.5501 0.5501 0.4212 0.4212 0.4041 0.4041 0.3599 0.1236 0.3103 0.2853 0.2582 0.2582 0.2620 0.2529 0.2231 0.2451 0.2377 0.1906 0.1858 0.1748 0.1717 0.1647 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.56425241 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399899.26713148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60158056 PAW double counting = 61928.87771605 -60308.06616497 entropy T*S EENTRO = 0.00136725 eigenvalues EBANDS = -2607.66243331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09311934 eV energy without entropy = -417.09448659 energy(sigma->0) = -417.09357509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11675 total energy-change (2. order) :-0.6007409E-01 (-0.4211891E-03) number of electron 674.0000008 magnetization 0.2426364 augmentation part 200.2027391 magnetization 0.2324394 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.234607 electrons x Angstroem Tr[quadrupol] -14400.120475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001610 eV added-field ion interaction 21.005721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89633E-01 rms(broyden)= 0.89632E-01 rms(prec ) = 0.12203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 23.4471 4.7527 2.9637 2.2518 2.2518 1.9406 1.9406 1.2979 1.2979 1.2233 1.2233 0.9111 0.9111 0.8685 0.8685 0.7746 0.7746 0.6347 0.6347 0.5492 0.5492 0.4192 0.4192 0.4046 0.4046 0.4109 0.1236 0.3481 0.3082 0.2824 0.2582 0.2582 0.2651 0.2231 0.2480 0.2480 0.2365 0.1906 0.1858 0.1748 0.1717 0.1647 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.65630578 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399891.54487637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50430561 PAW double counting = 61938.13068710 -60317.38490273 entropy T*S EENTRO = 0.00131995 eigenvalues EBANDS = -2623.37372691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15319343 eV energy without entropy = -417.15451339 energy(sigma->0) = -417.15363342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12822 total energy-change (2. order) :-0.4623398E-01 (-0.7902455E-03) number of electron 674.0000008 magnetization 0.1341856 augmentation part 200.1996608 magnetization 0.1693261 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.275969 electrons x Angstroem Tr[quadrupol] -14399.265370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002228 eV added-field ion interaction 14.005109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30664E-01 rms(broyden)= 0.30654E-01 rms(prec ) = 0.33182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3580 23.5079 5.1830 3.3032 2.3039 2.3039 1.9414 1.9414 1.2656 1.2656 1.2854 1.2854 0.9109 0.9109 0.8980 0.8980 0.8682 0.8682 0.6347 0.6347 0.5996 0.5996 0.5029 0.4180 0.4180 0.4051 0.4051 0.3714 0.1236 0.3240 0.3038 0.2838 0.2582 0.2582 0.2601 0.2231 0.2526 0.2455 0.2368 0.1906 0.1858 0.1748 0.1717 0.1647 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.65507549 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399886.32285246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42862774 PAW double counting = 61947.09588896 -60326.37850142 entropy T*S EENTRO = 0.00165940 eigenvalues EBANDS = -2621.53701926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19942741 eV energy without entropy = -417.20108681 energy(sigma->0) = -417.19998054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12382 total energy-change (2. order) :-0.1735397E+00 (-0.5626179E-03) number of electron 674.0000008 magnetization -0.0449073 augmentation part 200.1928896 magnetization -0.0025253 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.247000 electrons x Angstroem Tr[quadrupol] -14399.319974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001785 eV added-field ion interaction 20.641477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36056E-01 rms(broyden)= 0.36054E-01 rms(prec ) = 0.43562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 23.7239 4.9708 3.1792 2.0185 2.0185 1.7924 1.7924 1.2476 1.2476 1.2194 0.8275 0.8275 0.8260 0.8260 0.6870 0.6870 0.5667 0.5667 0.4911 0.4911 0.4530 0.1147 0.3813 0.3813 0.3405 0.3034 0.1631 0.1671 0.1651 0.1732 0.1857 0.1914 0.2844 0.2555 0.2555 0.2612 0.2594 0.2312 0.2428 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.29188686 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399883.11650823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24690099 PAW double counting = 61947.64363332 -60326.92900583 entropy T*S EENTRO = 0.00158422 eigenvalues EBANDS = -2631.36915257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37296709 eV energy without entropy = -417.37455131 energy(sigma->0) = -417.37349517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12485 total energy-change (2. order) :-0.5611891E-01 (-0.6012574E-03) number of electron 674.0000008 magnetization 0.0555984 augmentation part 200.1849548 magnetization 0.1221394 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.208282 electrons x Angstroem Tr[quadrupol] -14399.561170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001269 eV added-field ion interaction 21.755825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31147E-01 rms(broyden)= 0.31146E-01 rms(prec ) = 0.40105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 23.5620 6.3804 3.0450 2.0137 2.0137 1.9115 1.9115 1.4667 1.2596 1.2596 0.8482 0.8482 0.8224 0.8224 0.7400 0.7400 0.5593 0.5593 0.5674 0.4907 0.4907 0.3782 0.3782 0.1151 0.3661 0.3234 0.3023 0.1631 0.1672 0.1650 0.1732 0.1856 0.1914 0.2555 0.2555 0.2308 0.2362 0.2425 0.2594 0.2618 0.2737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.40675135 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399888.36090058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21975784 PAW double counting = 61943.80038708 -60323.04010222 entropy T*S EENTRO = 0.00160070 eigenvalues EBANDS = -2627.31427431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42908600 eV energy without entropy = -417.43068670 energy(sigma->0) = -417.42961957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12050 total energy-change (2. order) :-0.6802103E-01 (-0.3940099E-03) number of electron 674.0000008 magnetization 0.1465837 augmentation part 200.1797106 magnetization 0.1759419 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.207710 electrons x Angstroem Tr[quadrupol] -14399.416535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001262 eV added-field ion interaction 22.315841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17805E-01 rms(broyden)= 0.17803E-01 rms(prec ) = 0.18759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3961 23.4023 7.1571 2.9612 2.0143 2.0143 2.0091 2.0091 1.5741 1.2495 1.2495 0.8508 0.8508 0.8276 0.8276 0.7941 0.7941 0.5743 0.5743 0.5874 0.4937 0.4937 0.4581 0.3755 0.3755 0.1150 0.3423 0.3203 0.2940 0.1631 0.1672 0.1650 0.1732 0.1856 0.1914 0.2570 0.2570 0.2641 0.2580 0.2580 0.2275 0.2370 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.96677401 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399887.36237236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15509749 PAW double counting = 61944.84908342 -60324.06665566 entropy T*S EENTRO = 0.00156380 eigenvalues EBANDS = -2628.89829187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49710703 eV energy without entropy = -417.49867084 energy(sigma->0) = -417.49762830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11735 total energy-change (2. order) :-0.5190141E-01 (-0.2481024E-03) number of electron 674.0000008 magnetization 0.1365699 augmentation part 200.1761407 magnetization 0.1344332 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.198857 electrons x Angstroem Tr[quadrupol] -14399.368977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001157 eV added-field ion interaction 21.957992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21415E-01 rms(broyden)= 0.21414E-01 rms(prec ) = 0.25177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 23.3238 7.8080 2.8876 2.0172 2.0172 2.1214 2.1214 1.6920 1.3438 1.3438 0.8404 0.8404 0.9085 0.9085 0.8131 0.8131 0.6025 0.6025 0.6122 0.6122 0.4782 0.4782 0.1155 0.3810 0.3810 0.3573 0.3406 0.3064 0.1629 0.1671 0.1651 0.1733 0.1856 0.1914 0.2910 0.2550 0.2550 0.2273 0.2618 0.2610 0.2368 0.2429 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.60903004 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399887.96126277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10938942 PAW double counting = 61944.24976868 -60323.44641901 entropy T*S EENTRO = 0.00161826 eigenvalues EBANDS = -2627.96882720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54900845 eV energy without entropy = -417.55062671 energy(sigma->0) = -417.54954787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11872 total energy-change (2. order) :-0.4600108E-01 (-0.2321758E-03) number of electron 674.0000008 magnetization 0.0488112 augmentation part 200.1760333 magnetization 0.0378609 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.176919 electrons x Angstroem Tr[quadrupol] -14399.370542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000916 eV added-field ion interaction 20.063497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12280E-01 rms(broyden)= 0.12279E-01 rms(prec ) = 0.12897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4259 23.4838 8.6365 2.8999 2.8999 2.0094 2.0094 1.8581 1.8581 1.2904 1.2904 0.8496 0.8496 1.0624 0.9809 0.8120 0.8120 0.6795 0.6795 0.5586 0.5586 0.5040 0.5040 0.4624 0.1163 0.3785 0.3785 0.3524 0.3433 0.3000 0.1633 0.1671 0.1649 0.1732 0.1855 0.1913 0.2868 0.2550 0.2550 0.2265 0.2636 0.2576 0.2368 0.2439 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.71477647 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399889.66339906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06727154 PAW double counting = 61940.77359524 -60319.95677859 entropy T*S EENTRO = 0.00155529 eigenvalues EBANDS = -2624.38972456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59500953 eV energy without entropy = -417.59656482 energy(sigma->0) = -417.59552796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11139 total energy-change (2. order) :-0.5234618E-01 (-0.8811729E-04) number of electron 674.0000008 magnetization -0.0276550 augmentation part 200.1780696 magnetization -0.0270980 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.159625 electrons x Angstroem Tr[quadrupol] -14399.393328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000745 eV added-field ion interaction 18.578532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90683E-02 rms(broyden)= 0.90675E-02 rms(prec ) = 0.11022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 18.6191 8.4253 2.6284 2.6284 1.8277 1.8277 1.7175 1.2559 1.0745 1.0745 1.0905 1.0905 0.9512 0.6643 0.6643 0.6383 0.6383 0.5593 0.5443 0.5141 0.0606 0.3914 0.3914 0.3893 0.3615 0.3162 0.3036 0.2838 0.2719 0.2615 0.2110 0.2110 0.2474 0.2419 0.2367 0.1648 0.1648 0.1709 0.1880 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.22998163 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399890.99740402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01236800 PAW double counting = 61937.73405275 -60316.91325368 entropy T*S EENTRO = 0.00164604 eigenvalues EBANDS = -2621.57244057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64735571 eV energy without entropy = -417.64900174 energy(sigma->0) = -417.64790439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10643 total energy-change (2. order) :-0.2390991E-01 (-0.2893633E-04) number of electron 674.0000008 magnetization -0.0061360 augmentation part 200.1797260 magnetization 0.0103120 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.152315 electrons x Angstroem Tr[quadrupol] -14399.419504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000679 eV added-field ion interaction 17.727726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64634E-02 rms(broyden)= 0.64630E-02 rms(prec ) = 0.71053E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 18.7644 10.0560 2.6207 2.6207 1.8890 1.8890 1.7857 1.2508 1.1968 1.1968 0.9524 0.9524 0.8591 0.8591 0.6845 0.6845 0.6116 0.6116 0.5614 0.5245 0.5245 0.0529 0.3838 0.3767 0.3767 0.3275 0.3159 0.3040 0.1649 0.1649 0.1712 0.1787 0.1858 0.2137 0.2137 0.2838 0.2659 0.2547 0.2480 0.2422 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.37924264 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399892.26811474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98739876 PAW double counting = 61937.71319359 -60316.90421902 entropy T*S EENTRO = 0.00166907 eigenvalues EBANDS = -2619.43813007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67126562 eV energy without entropy = -417.67293470 energy(sigma->0) = -417.67182198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10179 total energy-change (2. order) :-0.2079828E-01 (-0.2198084E-04) number of electron 674.0000008 magnetization -0.0034070 augmentation part 200.1791909 magnetization 0.0055264 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.149117 electrons x Angstroem Tr[quadrupol] -14399.394212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000651 eV added-field ion interaction 17.355442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67784E-02 rms(broyden)= 0.67781E-02 rms(prec ) = 0.75650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 18.9220 10.8423 2.6262 2.6262 1.8997 1.8997 1.8498 1.2678 1.2678 1.3045 0.9888 0.9888 0.9430 0.9430 0.6860 0.6860 0.5981 0.5981 0.5577 0.5252 0.5252 0.0506 0.4314 0.3819 0.3490 0.3490 0.3533 0.1649 0.1649 0.1711 0.1791 0.1859 0.2123 0.2123 0.3047 0.2943 0.2863 0.2600 0.2653 0.2462 0.2426 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.00698606 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399892.48951260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96657753 PAW double counting = 61937.97525168 -60317.16389977 entropy T*S EENTRO = 0.00167689 eigenvalues EBANDS = -2618.84683783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69206390 eV energy without entropy = -417.69374080 energy(sigma->0) = -417.69262287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8653 total energy-change (2. order) :-0.5485958E-02 (-0.7225476E-05) number of electron 674.0000008 magnetization 0.0008158 augmentation part 200.1788097 magnetization 0.0083159 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.145249 electrons x Angstroem Tr[quadrupol] -14399.381016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000617 eV added-field ion interaction 16.905263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45730E-02 rms(broyden)= 0.45728E-02 rms(prec ) = 0.48344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 18.9453 11.2073 2.6723 2.6723 1.8954 1.8954 1.9221 1.5023 1.3103 1.3103 1.0335 1.0335 0.9200 0.9200 0.7098 0.7098 0.6442 0.6442 0.5891 0.5496 0.5281 0.5281 0.0602 0.3912 0.3642 0.3642 0.3596 0.3236 0.1648 0.1650 0.1712 0.1797 0.1860 0.2104 0.2104 0.3017 0.2915 0.2854 0.2651 0.2580 0.2465 0.2428 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.55684038 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399892.78079875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96123856 PAW double counting = 61937.55223683 -60316.73868131 entropy T*S EENTRO = 0.00170194 eigenvalues EBANDS = -2618.10778165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69754986 eV energy without entropy = -417.69925181 energy(sigma->0) = -417.69811718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7778 total energy-change (2. order) :-0.2010180E-02 (-0.3633855E-05) number of electron 674.0000008 magnetization -0.0019663 augmentation part 200.1790370 magnetization 0.0033520 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.141483 electrons x Angstroem Tr[quadrupol] -14399.394012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000586 eV added-field ion interaction 16.466964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37919E-02 rms(broyden)= 0.37918E-02 rms(prec ) = 0.40465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 18.9780 11.2734 2.7080 2.7080 1.8931 1.8931 2.0316 1.6458 1.3161 1.3161 1.0386 1.0386 0.8258 0.8258 0.7996 0.7996 0.6602 0.6602 0.5992 0.5555 0.5267 0.5267 0.0688 0.3925 0.3925 0.3785 0.3785 0.3303 0.3303 0.1646 0.1650 0.1712 0.1813 0.1860 0.2125 0.2125 0.3009 0.2780 0.2780 0.2766 0.2651 0.2468 0.2427 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.11857321 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.43395139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96122293 PAW double counting = 61937.29513997 -60316.48081318 entropy T*S EENTRO = 0.00169073 eigenvalues EBANDS = -2617.01911646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69956004 eV energy without entropy = -417.70125078 energy(sigma->0) = -417.70012362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6918 total energy-change (2. order) :-0.7152246E-03 (-0.1644814E-05) number of electron 674.0000008 magnetization 0.0318702 augmentation part 200.1793725 magnetization 0.0369461 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.139546 electrons x Angstroem Tr[quadrupol] -14399.382205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000570 eV added-field ion interaction 15.825180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29092E-02 rms(broyden)= 0.29091E-02 rms(prec ) = 0.31358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1716 13.5970 7.0972 1.9321 1.9321 2.2838 2.2838 1.9722 1.5362 0.9635 0.9635 0.9768 0.9768 0.7785 0.7785 0.6250 0.6250 0.6192 0.6192 0.5665 0.0641 0.4998 0.4149 0.4149 0.3974 0.3619 0.1882 0.1805 0.1649 0.1649 0.1718 0.3234 0.3030 0.2878 0.2878 0.2716 0.2556 0.2649 0.2365 0.2421 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.47680512 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.81875285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96208286 PAW double counting = 61937.23797816 -60316.42391377 entropy T*S EENTRO = 0.00169273 eigenvalues EBANDS = -2615.99386166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70027527 eV energy without entropy = -417.70196800 energy(sigma->0) = -417.70083951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8961 total energy-change (2. order) : 0.2771514E-02 (-0.1405732E-04) number of electron 674.0000008 magnetization 0.0064722 augmentation part 200.1797808 magnetization 0.0063548 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.136015 electrons x Angstroem Tr[quadrupol] -14399.439995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000541 eV added-field ion interaction 15.424752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43382E-02 rms(broyden)= 0.43378E-02 rms(prec ) = 0.60300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2378 15.2618 8.5250 1.9009 1.9009 2.3610 2.3610 2.0049 1.5706 1.0285 1.0285 0.9863 0.9863 0.7818 0.7818 0.7217 0.6260 0.6260 0.6071 0.5615 0.0559 0.4716 0.4716 0.4276 0.3895 0.3895 0.3493 0.1871 0.1648 0.1648 0.1784 0.1719 0.3254 0.2996 0.2880 0.2880 0.2691 0.2618 0.2553 0.2364 0.2432 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.07640607 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399895.07318842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97388121 PAW double counting = 61937.12183702 -60316.30846397 entropy T*S EENTRO = 0.00168336 eigenvalues EBANDS = -2614.34735317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69750375 eV energy without entropy = -417.69918712 energy(sigma->0) = -417.69806487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6984 total energy-change (2. order) :-0.1841711E-02 (-0.1776359E-05) number of electron 674.0000008 magnetization 0.0024741 augmentation part 200.1805386 magnetization 0.0058908 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.135726 electrons x Angstroem Tr[quadrupol] -14399.419378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000539 eV added-field ion interaction 15.391999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29475E-02 rms(broyden)= 0.29474E-02 rms(prec ) = 0.40176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2571 15.8379 8.9814 2.4482 2.4482 1.9011 1.9011 1.9850 1.6225 1.1382 1.1382 1.0275 1.0275 0.7801 0.7801 0.7598 0.6633 0.6333 0.6333 0.5453 0.5453 0.5497 0.0498 0.3924 0.3924 0.4010 0.3563 0.1872 0.1648 0.1648 0.1768 0.1720 0.3176 0.3176 0.2954 0.2862 0.2862 0.2668 0.2552 0.2495 0.2420 0.2420 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.04365531 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399894.69104621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97048928 PAW double counting = 61937.41633366 -60316.60381697 entropy T*S EENTRO = 0.00170086 eigenvalues EBANDS = -2614.69435553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69934546 eV energy without entropy = -417.70104632 energy(sigma->0) = -417.69991242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6741 total energy-change (2. order) :-0.8515329E-03 (-0.1086337E-05) number of electron 674.0000008 magnetization 0.0029841 augmentation part 200.1808579 magnetization 0.0060840 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.137064 electrons x Angstroem Tr[quadrupol] -14399.381867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000550 eV added-field ion interaction 15.134711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10752E-02 rms(broyden)= 0.10746E-02 rms(prec ) = 0.11677E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2522 15.8008 9.3644 2.4950 2.4950 1.9110 1.9110 1.9740 1.7040 1.1398 1.1398 1.0602 1.0602 0.8072 0.8072 0.6901 0.6901 0.6168 0.6168 0.5839 0.5839 0.0528 0.4930 0.4930 0.4102 0.3796 0.3796 0.1648 0.1648 0.1866 0.1774 0.1720 0.3419 0.3220 0.3002 0.2933 0.2933 0.2801 0.2658 0.2556 0.2475 0.2415 0.2415 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.78635596 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399894.32319837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96907475 PAW double counting = 61937.80888263 -60316.99652628 entropy T*S EENTRO = 0.00169454 eigenvalues EBANDS = -2614.80417437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70019700 eV energy without entropy = -417.70189153 energy(sigma->0) = -417.70076184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6083 total energy-change (2. order) :-0.3797929E-03 (-0.5083292E-06) number of electron 674.0000008 magnetization 0.0064846 augmentation part 200.1808557 magnetization 0.0087898 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.137373 electrons x Angstroem Tr[quadrupol] -14399.369924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000552 eV added-field ion interaction 15.168831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84184E-03 rms(broyden)= 0.84154E-03 rms(prec ) = 0.92939E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2550 15.7304 9.6426 2.5904 2.5904 1.9481 1.9481 2.0577 1.7118 1.1341 1.1341 1.1120 1.1120 0.8756 0.8756 0.6871 0.6871 0.6762 0.6419 0.6419 0.5655 0.5530 0.5530 0.0615 0.3848 0.3848 0.3931 0.3723 0.3330 0.3330 0.1869 0.1649 0.1649 0.1721 0.1775 0.2934 0.2934 0.2896 0.2304 0.2365 0.2455 0.2407 0.2578 0.2709 0.2660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.82047374 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399894.10887682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96866671 PAW double counting = 61937.87724418 -60317.06367060 entropy T*S EENTRO = 0.00170537 eigenvalues EBANDS = -2615.05381351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70057679 eV energy without entropy = -417.70228215 energy(sigma->0) = -417.70114524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6179 total energy-change (2. order) :-0.3130190E-03 (-0.4670176E-06) number of electron 674.0000008 magnetization 0.0022115 augmentation part 200.1806658 magnetization 0.0031181 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.137934 electrons x Angstroem Tr[quadrupol] -14399.338866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000557 eV added-field ion interaction 14.819266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10834E-02 rms(broyden)= 0.10831E-02 rms(prec ) = 0.14268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0150 10.1824 2.8975 2.8975 2.0002 2.0002 2.3856 1.5108 1.4527 1.3104 1.3104 0.9269 0.9269 0.9169 0.0453 0.7586 0.6929 0.6929 0.6161 0.6161 0.5803 0.5313 0.5313 0.3942 0.3450 0.3450 0.3641 0.3475 0.1767 0.1702 0.1647 0.1647 0.3005 0.2948 0.2241 0.2755 0.2637 0.2637 0.2366 0.2405 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.47090395 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.93742373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96862308 PAW double counting = 61938.05046736 -60317.23586839 entropy T*S EENTRO = 0.00169589 eigenvalues EBANDS = -2614.87698210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70088981 eV energy without entropy = -417.70258569 energy(sigma->0) = -417.70145510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6028 total energy-change (2. order) :-0.3421373E-03 (-0.4938765E-06) number of electron 674.0000008 magnetization 0.0014652 augmentation part 200.1806071 magnetization 0.0028477 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.137546 electrons x Angstroem Tr[quadrupol] -14399.327736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000553 eV added-field ion interaction 14.777608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80518E-03 rms(broyden)= 0.80483E-03 rms(prec ) = 0.99026E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0366 10.5948 3.0383 3.0383 2.1759 2.1759 2.2765 1.6171 1.6171 1.5841 1.0854 1.0854 0.9271 0.9271 0.8487 0.0436 0.7237 0.6554 0.6554 0.6262 0.5737 0.5307 0.5307 0.4223 0.3512 0.3512 0.3710 0.3579 0.1761 0.1701 0.1647 0.1647 0.2161 0.3140 0.2997 0.2935 0.2709 0.2650 0.2582 0.2363 0.2404 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.42924920 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.75648999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96808620 PAW double counting = 61937.94878583 -60317.13308234 entropy T*S EENTRO = 0.00170247 eigenvalues EBANDS = -2615.01717747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70123195 eV energy without entropy = -417.70293442 energy(sigma->0) = -417.70179944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6260 total energy-change (2. order) :-0.4113662E-03 (-0.6158640E-06) number of electron 674.0000008 magnetization 0.0026897 augmentation part 200.1807074 magnetization 0.0036507 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.140056 electrons x Angstroem Tr[quadrupol] -14398.988236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000574 eV added-field ion interaction 8.361285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25993E-02 rms(broyden)= 0.25991E-02 rms(prec ) = 0.38015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0330 10.6113 3.0420 3.0420 2.1480 2.1480 2.3169 1.7358 1.7358 1.7050 1.0006 1.0006 1.0726 1.0726 0.8407 0.0304 0.7211 0.6761 0.6261 0.6261 0.6423 0.5394 0.5394 0.4675 0.4090 0.1701 0.1701 0.1648 0.1648 0.3706 0.3473 0.3341 0.3341 0.3008 0.3008 0.2108 0.2747 0.2696 0.2624 0.2398 0.2398 0.2469 0.2363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.01290586 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.66642798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96777324 PAW double counting = 61938.12803715 -60317.31261653 entropy T*S EENTRO = 0.00169819 eigenvalues EBANDS = -2608.69070740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70164331 eV energy without entropy = -417.70334151 energy(sigma->0) = -417.70220938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3427 total energy-change (2. order) :-0.6047194E-04 (-0.8522275E-07) number of electron 674.0000008 magnetization 0.0002150 augmentation part 200.1806748 magnetization 0.0008587 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.140059 electrons x Angstroem Tr[quadrupol] -14398.816462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000574 eV added-field ion interaction 5.018433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17614E-02 rms(broyden)= 0.17613E-02 rms(prec ) = 0.26011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0394 10.6316 3.2508 2.1468 2.1468 2.7226 2.4405 2.4405 1.6276 1.6276 1.1219 1.1219 1.0400 1.0400 0.9082 0.0304 0.7061 0.7061 0.6518 0.6203 0.6203 0.5643 0.5643 0.5315 0.4393 0.3720 0.3565 0.3394 0.3394 0.1724 0.1713 0.1648 0.1648 0.3334 0.2106 0.3022 0.2956 0.2777 0.2410 0.2410 0.2362 0.2466 0.2617 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.67005382 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.60391078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96775222 PAW double counting = 61938.14676454 -60317.33152965 entropy T*S EENTRO = 0.00170230 eigenvalues EBANDS = -2605.41023038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70170378 eV energy without entropy = -417.70340609 energy(sigma->0) = -417.70227122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4798 total energy-change (2. order) :-0.1173421E-03 (-0.1468613E-06) number of electron 674.0000008 magnetization 0.0025645 augmentation part 200.1806544 magnetization 0.0036280 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.139164 electrons x Angstroem Tr[quadrupol] -14398.750089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000567 eV added-field ion interaction 3.740730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48278E-03 rms(broyden)= 0.48212E-03 rms(prec ) = 0.54460E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0403 10.6163 3.6912 2.7755 2.7755 1.9103 1.9103 2.4058 1.6632 1.6632 1.0775 1.0775 1.1757 1.0366 1.0366 0.0154 0.7309 0.7309 0.6832 0.6312 0.6312 0.5845 0.5552 0.5552 0.5242 0.3951 0.3499 0.3499 0.3659 0.3495 0.1739 0.1704 0.1647 0.1647 0.2005 0.3066 0.3066 0.2886 0.2210 0.2705 0.2630 0.2371 0.2517 0.2440 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.39235822 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.53222913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96754681 PAW double counting = 61938.13020536 -60317.31504642 entropy T*S EENTRO = 0.00169608 eigenvalues EBANDS = -2604.20404619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70182113 eV energy without entropy = -417.70351721 energy(sigma->0) = -417.70238649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4089 total energy-change (2. order) :-0.9670716E-04 (-0.8987065E-07) number of electron 674.0000008 magnetization 0.0047755 augmentation part 200.1805897 magnetization 0.0051451 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.138186 electrons x Angstroem Tr[quadrupol] -14398.709043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000559 eV added-field ion interaction 2.889855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77705E-03 rms(broyden)= 0.77670E-03 rms(prec ) = 0.11193E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0337 10.2141 3.5514 2.9477 2.6365 1.9444 1.3990 1.3990 1.5127 1.3678 1.3678 1.0418 1.0418 1.0430 0.0026 0.7359 0.7359 0.6739 0.6231 0.6231 0.5981 0.5184 0.4670 0.4184 0.4184 0.1666 0.1648 0.1710 0.3513 0.3513 0.1990 0.2157 0.3122 0.3035 0.3035 0.2718 0.2718 0.2356 0.2589 0.2448 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.54149141 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.53409423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96748990 PAW double counting = 61938.06491789 -60317.24965676 entropy T*S EENTRO = 0.00169488 eigenvalues EBANDS = -2603.35145508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70191783 eV energy without entropy = -417.70361272 energy(sigma->0) = -417.70248279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3614 total energy-change (2. order) :-0.7681542E-04 (-0.5767712E-07) number of electron 674.0000008 magnetization 0.0025957 augmentation part 200.1805537 magnetization 0.0022984 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.137484 electrons x Angstroem Tr[quadrupol] -14398.711178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000553 eV added-field ion interaction 2.875172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10611E-02 rms(broyden)= 0.10609E-02 rms(prec ) = 0.15670E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0424 10.4080 3.7950 3.0008 2.6193 2.0747 1.4092 1.4092 1.5890 1.4112 1.4112 1.1005 1.0495 1.0495 0.8369 0.0020 0.7073 0.7017 0.6221 0.6221 0.5833 0.5833 0.5156 0.4255 0.4255 0.3862 0.3509 0.1648 0.1666 0.1709 0.1908 0.2080 0.3230 0.3035 0.3035 0.2905 0.2714 0.2714 0.2354 0.2584 0.2448 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.52681423 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.56362349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96747043 PAW double counting = 61938.00099380 -60317.18561165 entropy T*S EENTRO = 0.00169363 eigenvalues EBANDS = -2603.30742574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70199465 eV energy without entropy = -417.70368827 energy(sigma->0) = -417.70255919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3362 total energy-change (2. order) :-0.1288340E-03 (-0.5034706E-07) number of electron 674.0000008 magnetization -0.0007817 augmentation part 200.1805637 magnetization -0.0007104 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.136840 electrons x Angstroem Tr[quadrupol] -14398.712296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000548 eV added-field ion interaction 2.861696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11715E-02 rms(broyden)= 0.11713E-02 rms(prec ) = 0.17292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0407 10.5451 3.8675 2.6047 2.2010 2.2010 1.8199 1.8199 1.7608 1.4472 1.3684 1.1078 1.0347 1.0347 0.8913 0.0032 0.7092 0.7092 0.6546 0.6218 0.6218 0.6098 0.5156 0.4167 0.4167 0.4199 0.1668 0.1705 0.1648 0.1839 0.2029 0.3550 0.3469 0.3172 0.3035 0.3035 0.2784 0.2725 0.2339 0.2586 0.2549 0.2449 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.51334269 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.56413794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96731360 PAW double counting = 61937.98937947 -60317.17418566 entropy T*S EENTRO = 0.00169449 eigenvalues EBANDS = -2603.29322427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70212348 eV energy without entropy = -417.70381797 energy(sigma->0) = -417.70268831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) :-0.9261850E-04 (-0.3091647E-07) number of electron 674.0000008 magnetization -0.0012713 augmentation part 200.1806005 magnetization -0.0004532 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.136478 electrons x Angstroem Tr[quadrupol] -14398.734996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000545 eV added-field ion interaction 3.261328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99905E-03 rms(broyden)= 0.99884E-03 rms(prec ) = 0.14641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0456 10.5857 4.1540 2.6399 2.4269 2.4269 1.8281 1.8281 1.7215 1.5112 1.2046 1.1092 1.1092 1.1062 0.9113 0.7310 0.7310 0.0024 0.6909 0.6106 0.5829 0.5829 0.5536 0.4805 0.4255 0.4255 0.3770 0.3500 0.1649 0.1668 0.1761 0.1700 0.1935 0.3267 0.2176 0.3077 0.3032 0.2960 0.2386 0.2444 0.2479 0.2578 0.2717 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.91297807 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.57562538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96714774 PAW double counting = 61937.95264051 -60317.13756947 entropy T*S EENTRO = 0.00169283 eigenvalues EBANDS = -2603.68117456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70221610 eV energy without entropy = -417.70390893 energy(sigma->0) = -417.70278038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2583 total energy-change (2. order) :-0.6735778E-04 (-0.1945620E-07) number of electron 674.0000008 magnetization 0.0001108 augmentation part 200.1806041 magnetization 0.0009191 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.136251 electrons x Angstroem Tr[quadrupol] -14398.736038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000543 eV added-field ion interaction 3.255916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58069E-03 rms(broyden)= 0.58031E-03 rms(prec ) = 0.84643E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0682 10.5858 4.9975 2.6555 2.5094 2.5094 2.1576 1.6494 1.6494 1.4879 1.3688 1.1667 1.0805 1.0805 0.9878 0.0054 0.7644 0.7225 0.7225 0.6669 0.5887 0.5887 0.6051 0.5597 0.4878 0.4166 0.4166 0.3778 0.1648 0.1673 0.1673 0.1723 0.1900 0.3519 0.2143 0.3257 0.2373 0.2444 0.2478 0.2584 0.2718 0.2734 0.3080 0.3021 0.2950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.90756758 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.58108468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96712160 PAW double counting = 61937.94933810 -60317.13424577 entropy T*S EENTRO = 0.00169607 eigenvalues EBANDS = -2603.67037050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70228346 eV energy without entropy = -417.70397953 energy(sigma->0) = -417.70284882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2777 total energy-change (2. order) :-0.6600083E-04 (-0.2799930E-07) number of electron 674.0000008 magnetization 0.0008712 augmentation part 200.1805875 magnetization 0.0011958 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.135978 electrons x Angstroem Tr[quadrupol] -14398.777343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000541 eV added-field ion interaction 4.060780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31605E-03 rms(broyden)= 0.31537E-03 rms(prec ) = 0.45468E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0891 9.6669 5.6272 3.0683 2.2607 2.2607 2.1452 1.6250 1.4457 1.3903 1.2054 1.1362 0.9732 0.8385 0.0046 0.7206 0.7010 0.6312 0.6312 0.6340 0.6340 0.5643 0.4597 0.4285 0.3827 0.3827 0.1648 0.1677 0.1735 0.1903 0.2012 0.3499 0.3208 0.3133 0.3003 0.2336 0.2881 0.2478 0.2729 0.2604 0.2604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.71243397 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.57916889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96714524 PAW double counting = 61937.94664018 -60317.13145185 entropy T*S EENTRO = 0.00169461 eigenvalues EBANDS = -2604.47733686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70234946 eV energy without entropy = -417.70404407 energy(sigma->0) = -417.70291433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2568 total energy-change (2. order) :-0.2926110E-04 (-0.1868732E-07) number of electron 674.0000008 magnetization 0.0007485 augmentation part 200.1805849 magnetization 0.0007657 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.135748 electrons x Angstroem Tr[quadrupol] -14398.798236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000539 eV added-field ion interaction 4.458948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18974E-03 rms(broyden)= 0.18862E-03 rms(prec ) = 0.26579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1009 9.7514 6.0167 3.1585 2.4206 2.4206 2.2057 1.6256 1.4262 1.4067 1.2451 1.1387 1.0329 0.0050 0.7773 0.7773 0.7233 0.6504 0.6504 0.6320 0.6320 0.5686 0.5174 0.4611 0.4280 0.1647 0.1676 0.1718 0.1884 0.1912 0.3728 0.3728 0.3483 0.2337 0.3204 0.3124 0.3013 0.2472 0.2590 0.2590 0.2725 0.2827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.11060427 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.58298018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96719546 PAW double counting = 61937.93345028 -60317.11814773 entropy T*S EENTRO = 0.00169629 eigenvalues EBANDS = -2604.87189124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70237872 eV energy without entropy = -417.70407501 energy(sigma->0) = -417.70294415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2676 total energy-change (2. order) :-0.2313275E-04 (-0.2155322E-07) number of electron 674.0000008 magnetization 0.0004909 augmentation part 200.1805823 magnetization 0.0004991 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.135667 electrons x Angstroem Tr[quadrupol] -14398.818835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000538 eV added-field ion interaction 4.861058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99928E-04 rms(broyden)= 0.97797E-04 rms(prec ) = 0.12916E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0997 9.7703 6.2688 3.2292 2.4537 2.4537 2.2031 1.5810 1.4182 1.3925 1.3248 1.1487 1.0952 0.8580 0.8580 0.0050 0.7214 0.6594 0.6594 0.6383 0.6383 0.6026 0.5695 0.4626 0.4257 0.3806 0.3806 0.1647 0.1674 0.1721 0.1871 0.1916 0.3506 0.3220 0.3220 0.2237 0.3013 0.2469 0.2828 0.2583 0.2583 0.2668 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.51271475 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.57899207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96717490 PAW double counting = 61937.92961265 -60317.11434130 entropy T*S EENTRO = 0.00169573 eigenvalues EBANDS = -2605.27796067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70240185 eV energy without entropy = -417.70409758 energy(sigma->0) = -417.70296710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2600 total energy-change (2. order) :-0.1643853E-04 (-0.1887488E-07) number of electron 674.0000008 magnetization 0.0003228 augmentation part 200.1805819 magnetization 0.0003649 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.135652 electrons x Angstroem Tr[quadrupol] -14398.859529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000538 eV added-field ion interaction 5.669998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73248E-04 rms(broyden)= 0.70314E-04 rms(prec ) = 0.84090E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1026 9.7928 6.5708 3.2233 2.4743 2.4743 2.2227 1.5778 1.5778 1.4392 1.4071 1.1515 1.1515 0.9990 0.8515 0.0045 0.7281 0.6678 0.6678 0.6323 0.6323 0.6295 0.5749 0.4759 0.4433 0.3936 0.3936 0.1649 0.1672 0.1719 0.1793 0.1857 0.1946 0.3550 0.3373 0.3213 0.3095 0.2995 0.2832 0.2743 0.2442 0.2480 0.2596 0.2596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.32165492 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.56968070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96714398 PAW double counting = 61937.93125973 -60317.11601108 entropy T*S EENTRO = 0.00169628 eigenvalues EBANDS = -2606.09617557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70241829 eV energy without entropy = -417.70411457 energy(sigma->0) = -417.70298372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2597 total energy-change (2. order) :-0.1667660E-04 (-0.2042455E-07) number of electron 674.0000008 magnetization 0.0002296 augmentation part 200.1805844 magnetization 0.0002814 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.135595 electrons x Angstroem Tr[quadrupol] -14398.879317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000538 eV added-field ion interaction 6.072162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51402E-04 rms(broyden)= 0.47140E-04 rms(prec ) = 0.63347E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1164 9.7998 6.9075 3.2241 2.6835 2.2785 2.2785 2.1462 1.6039 1.4373 1.3797 1.1619 1.1196 1.1196 0.8497 0.0048 0.7841 0.6775 0.6775 0.6639 0.6480 0.6138 0.6138 0.5475 0.4542 0.4244 0.3928 0.3928 0.1649 0.1672 0.1718 0.1718 0.1904 0.1904 0.3533 0.3340 0.3073 0.3006 0.2433 0.2480 0.2589 0.2589 0.2828 0.2735 0.3200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.72381933 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.55320330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96709487 PAW double counting = 61937.93087348 -60317.11562980 entropy T*S EENTRO = 0.00169593 eigenvalues EBANDS = -2606.51477963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70243497 eV energy without entropy = -417.70413090 energy(sigma->0) = -417.70300028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2463 total energy-change (2. order) :-0.1169067E-04 (-0.1568914E-07) number of electron 674.0000008 magnetization 0.0001370 augmentation part 200.1805858 magnetization 0.0001738 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.135582 electrons x Angstroem Tr[quadrupol] -14398.919366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000538 eV added-field ion interaction 6.880613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39530E-04 rms(broyden)= 0.33806E-04 rms(prec ) = 0.44443E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1087 9.1071 6.6642 3.0073 2.7030 2.3231 1.8827 1.7177 1.5413 1.3668 1.1663 1.0665 1.0665 0.0023 0.7598 0.7598 0.7378 0.6568 0.6568 0.5912 0.5912 0.5606 0.4638 0.1675 0.1723 0.1697 0.1916 0.1916 0.4059 0.3965 0.3777 0.3472 0.3316 0.3208 0.2468 0.2477 0.2573 0.2757 0.2757 0.2945 0.2863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.53227003 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.53437759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96703750 PAW double counting = 61937.92921931 -60317.11395606 entropy T*S EENTRO = 0.00169590 eigenvalues EBANDS = -2607.34202990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70244666 eV energy without entropy = -417.70414256 energy(sigma->0) = -417.70301196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2324 total energy-change (2. order) :-0.6058304E-05 (-0.1183546E-07) number of electron 674.0000008 magnetization 0.0001370 augmentation part 200.1805858 magnetization 0.0001738 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.135595 electrons x Angstroem Tr[quadrupol] -14398.918806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000538 eV added-field ion interaction 6.881318 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.53297554 Ewald energy TEWEN = 350044.90706083 -Hartree energ DENC = -399893.52253924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96700103 PAW double counting = 61937.92851887 -60317.11323257 entropy T*S EENTRO = 0.00169609 eigenvalues EBANDS = -2607.35456656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70245272 eV energy without entropy = -417.70414881 energy(sigma->0) = -417.70301808 -------------------------------------------------------------------------------------------------------- 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 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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) -37.65714 E6 (eV) : -19.8993 E8 (eV) : -17.7578 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65219 1353.65219 1353.65219 Ewald 385689.26827384911.23865************ -240.60659 268.54821 158.51372 Hartree395831.98053395220.84943************ -108.15533 186.00409 182.59387 E(xc) -2991.01837 -2991.66701 -3010.66163 -0.53582 0.30797 -0.18247 Local ************************799531.41839 321.84079 -448.70133 -349.45451 n-local 309.66435 308.85844 245.69735 -0.41861 0.24554 -0.71512 augment 3336.19766 3336.88326 3450.32524 1.22755 -0.72949 0.42321 Kinetic 9853.08827 9858.92174 10175.13372 27.01864 -6.20815 9.48951 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.63077 -39.56507 -26.57387 0.00287 -0.01736 -0.03523 ------------------------------------------------------------------------------------- Total -64.53986 -65.29095 3.74494 0.37350 -0.55053 0.63299 in kB -33.43532 -33.82443 1.94009 0.19349 -0.28520 0.32793 external pressure = -21.77 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 11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552 length of 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-.137E+01 0.234E-04 0.745E-04 -.971E-03 ----------------------------------------------------------------------------------------------- -.193E+02 0.244E+01 0.271E+02 0.554E-12 0.568E-13 0.148E-10 0.193E+02 -.244E+01 -.273E+02 0.186E-03 0.128E-03 0.188E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.07168 6.39519 29.04988 -0.004030 0.003816 -0.129297 9.68637 8.79467 29.04862 0.000234 -0.003574 -0.126798 8.30108 6.39541 29.04933 0.002778 0.003264 -0.132166 6.91455 8.79587 29.04668 -0.000921 0.002029 -0.150021 12.45812 3.99419 0.00120 -0.006345 -0.002437 -0.122247 11.07216 1.59456 29.04941 -0.014665 -0.004217 -0.149808 9.68675 3.99400 29.04814 -0.001569 -0.002494 -0.149491 2.75739 1.59474 0.00212 -0.006243 -0.001149 -0.124547 15.22903 8.79612 29.04670 -0.001307 0.015244 -0.143585 13.84308 6.39490 29.05069 -0.002897 0.010275 -0.125061 12.45783 8.79502 29.04798 0.000190 0.002648 -0.145893 5.52830 6.39533 29.04876 0.002274 0.007574 -0.127328 8.30098 1.59323 29.04886 0.012277 -0.004127 -0.149633 6.91456 3.99373 29.04863 0.007436 -0.000644 -0.123151 5.52834 1.59340 0.00040 0.006370 -0.004607 -0.125571 4.14206 3.99382 0.00103 -0.000701 0.000796 -0.140412 12.45811 7.19341 2.27510 -0.003994 -0.016085 0.115749 11.07355 4.79407 2.27561 0.009553 0.007229 0.107632 9.68718 7.19396 2.27663 0.001307 -0.004348 0.141197 13.84617 4.79278 2.28263 0.033544 -0.028544 0.194595 11.07201 9.59417 2.27561 -0.013580 -0.003795 0.112932 4.14405 2.39577 2.28532 -0.017032 0.032807 0.175342 8.30236 9.59552 2.27434 0.013972 0.000685 0.104709 12.46408 2.39628 2.28215 0.055953 0.027779 0.152817 8.30131 4.79347 2.27154 0.007913 0.013785 0.099828 6.91545 7.19516 2.27135 0.011419 0.000962 0.105131 5.52838 4.79332 2.27578 -0.038575 -0.020075 0.164663 15.22967 7.19291 2.27246 0.000524 -0.047699 0.128980 9.68826 2.39360 2.27490 0.015445 -0.018978 0.106888 13.84417 9.59566 2.27439 0.012983 0.010160 0.105405 6.91249 2.39432 2.27537 -0.040953 0.013421 0.122745 16.61701 9.59740 2.27191 -0.000098 0.010602 0.098928 5.51956 3.19341 4.54753 -0.014115 -0.002933 -0.006671 4.14525 5.58615 4.54854 0.001039 0.003786 0.002457 2.77215 3.19741 4.57054 0.008911 0.008878 0.020230 12.45813 5.59024 4.53627 0.001911 -0.000204 0.019796 6.91904 0.79132 4.53004 0.001934 0.007159 0.015288 11.07650 7.99036 4.53262 0.005502 0.007051 0.011611 4.14365 0.78570 4.53613 0.001212 0.007964 0.020199 13.84904 7.99344 4.52526 0.001857 0.002140 0.018316 9.68888 5.58638 4.53395 0.002748 -0.002232 0.005618 8.30680 3.18326 4.51949 -0.001631 0.003587 0.020868 6.92057 5.59624 4.52158 -0.004911 -0.002539 0.021310 11.07946 3.18663 4.52970 -0.004220 0.003907 0.021779 8.30105 7.99264 4.53041 -0.002610 0.004183 0.013876 1.37349 0.79374 4.53021 -0.003219 0.003421 0.014054 5.52796 7.99847 4.51887 -0.004177 -0.001208 0.020659 9.69013 0.79058 4.53659 -0.000257 0.004187 0.013175 6.93285 3.98350 6.78030 0.018995 0.002182 -0.052470 5.53671 1.56380 6.82860 -0.002166 0.022209 -0.003725 4.13372 3.98530 6.89787 0.018993 -0.012751 -0.047772 8.30663 1.58019 6.84282 -0.004015 0.019626 -0.004385 5.54284 6.41013 6.81010 -0.000132 -0.020955 0.010266 15.23306 8.78957 6.83520 0.000882 0.008278 -0.018893 13.83396 6.40429 6.82720 0.003798 -0.004531 -0.004429 12.46205 8.78505 6.83505 -0.001142 0.003484 -0.017631 2.75178 1.56568 6.83731 0.003102 0.010775 -0.003668 12.43916 3.98741 6.83846 0.007680 0.000349 -0.011806 11.07415 1.58348 6.83888 -0.010233 0.001380 -0.014011 9.69495 3.98403 6.83495 -0.031668 0.008153 0.003419 9.68985 8.78033 6.83719 -0.004424 0.002566 -0.018696 8.31113 6.39051 6.83985 -0.024165 -0.025136 0.020590 6.91877 8.78648 6.83201 -0.001638 -0.001684 -0.019710 11.07177 6.38729 6.83924 -0.003717 0.003802 -0.018988 7.42154 3.43239 9.46266 0.076219 -0.165585 -0.107111 7.36935 4.95764 9.19951 0.169738 0.290862 -0.262279 5.23182 4.22660 9.36471 0.004286 -0.018935 -0.056254 3.91596 5.09947 9.29587 -0.050401 0.061895 0.044150 6.89989 4.23481 9.66913 -0.380876 -0.068183 -0.576548 4.25510 4.19267 9.16269 -0.174947 -0.134483 -0.066569 8.58137 4.40266 11.74127 0.764446 0.341521 0.170637 6.48769 5.66323 12.33671 0.410199 -0.102831 -0.370198 7.15478 4.42992 11.93780 -0.820054 -0.269461 1.320982 ----------------------------------------------------------------------------------- total drift: 0.000610 0.000279 0.008863 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3595918518 eV energy without entropy= -455.3612879398 energy(sigma->0) = -455.36015721 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.795 2 0.376 0.216 7.203 7.795 3 0.376 0.216 7.203 7.795 4 0.376 0.216 7.204 7.795 5 0.376 0.216 7.203 7.795 6 0.376 0.215 7.205 7.797 7 0.376 0.216 7.204 7.795 8 0.376 0.216 7.203 7.795 9 0.376 0.215 7.205 7.796 10 0.376 0.216 7.203 7.795 11 0.376 0.216 7.204 7.795 12 0.376 0.216 7.204 7.795 13 0.376 0.215 7.205 7.796 14 0.376 0.216 7.204 7.795 15 0.376 0.216 7.203 7.795 16 0.377 0.216 7.203 7.796 17 0.366 0.275 7.198 7.839 18 0.366 0.275 7.199 7.840 19 0.366 0.275 7.198 7.839 20 0.366 0.274 7.198 7.837 21 0.366 0.275 7.198 7.839 22 0.366 0.274 7.198 7.838 23 0.366 0.275 7.199 7.840 24 0.365 0.274 7.201 7.841 25 0.367 0.276 7.198 7.840 26 0.367 0.276 7.198 7.840 27 0.366 0.275 7.198 7.839 28 0.365 0.275 7.201 7.841 29 0.367 0.276 7.196 7.839 30 0.366 0.275 7.197 7.838 31 0.365 0.274 7.202 7.842 32 0.366 0.276 7.197 7.838 33 0.366 0.274 7.197 7.836 34 0.365 0.272 7.198 7.834 35 0.365 0.273 7.192 7.831 36 0.365 0.272 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.272 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.198 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.376 0.223 7.216 7.815 50 0.374 0.213 7.210 7.797 51 0.353 0.234 7.172 7.759 52 0.376 0.215 7.205 7.795 53 0.376 0.215 7.213 7.804 54 0.376 0.215 7.201 7.792 55 0.377 0.215 7.210 7.802 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.207 7.795 59 0.376 0.214 7.201 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.200 7.792 62 0.377 0.217 7.204 7.799 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 1.156 0.623 0.353 2.131 66 1.152 0.636 0.351 2.139 67 1.142 0.702 0.339 2.182 68 1.169 0.626 0.350 2.145 69 0.148 0.643 0.000 0.791 70 0.147 0.639 0.000 0.786 71 0.154 0.626 0.000 0.781 72 0.155 0.622 0.000 0.777 73 0.523 0.693 0.115 1.331 -------------------------------------------------- tot 29.45 21.49 462.36 513.30 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): 6714.097 User time (sec): 5552.502 System time (sec): 1161.595 Elapsed time (sec): 6721.306 Maximum memory used (kb): 222528. Average memory used (kb): N/A Minor page faults: 545739 Major page faults: 9 Voluntary context switches: 3854