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 02:11:47 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 0.665 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79 18 2.79 2 0.415 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.415 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 2.79 4 0.165 0.916 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.78 26 2.79 23 2.79 5 0.915 0.416 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.78 24 2.79 20 2.79 6 0.915 0.166 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 8 2.77 9 2.77 32 2.78 29 2.78 24 2.80 7 0.665 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 2.79 18 2.79 8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.78 24 2.78 22 2.79 9 0.915 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 28 2.79 30 2.79 32 2.79 10 0.915 0.666 1.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78 20 2.79 11 0.665 0.916 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.79 21 2.79 17 2.79 12 0.165 0.666 1.000- 10 2.77 9 2.77 4 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78 27 2.79 13 0.665 0.166 1.000- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 30 2.78 29 2.79 31 2.79 14 0.415 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 2.79 27 2.79 15 0.415 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 0.165 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 2.79 22 2.79 17 0.749 0.749 0.078- 40 2.77 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 36 2.77 10 2.78 1 2.79 11 2.79 18 0.749 0.499 0.078- 41 2.77 36 2.77 17 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.78 1 2.79 7 2.79 19 0.499 0.749 0.078- 45 2.76 38 2.77 17 2.77 21 2.77 18 2.77 26 2.77 41 2.77 25 2.77 23 2.77 1 2.79 3 2.79 2 2.79 20 0.999 0.499 0.079- 24 2.76 36 2.77 22 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77 16 2.79 5 2.79 35 2.79 10 2.79 21 0.499 0.999 0.078- 37 2.77 23 2.77 38 2.77 39 2.77 19 2.77 30 2.77 31 2.77 17 2.77 22 2.77 15 2.78 2 2.79 11 2.79 22 0.249 0.249 0.079- 33 2.76 24 2.77 31 2.77 39 2.77 27 2.77 20 2.77 23 2.77 21 2.77 35 2.79 16 2.79 8 2.79 15 2.79 23 0.249 0.999 0.078- 45 2.77 46 2.77 21 2.77 39 2.77 24 2.77 32 2.77 26 2.77 19 2.77 22 2.77 8 2.78 2 2.79 4 2.79 24 0.999 0.249 0.079- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78 8 2.78 5 2.79 6 2.80 35 2.80 25 0.499 0.499 0.078- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 41 2.77 26 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 32 2.77 27 2.77 25 2.77 3 2.78 12 2.78 4 2.79 27 0.249 0.499 0.078- 43 2.76 22 2.77 31 2.77 20 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 17 2.77 27 2.77 26 2.77 30 2.77 32 2.78 10 2.78 12 2.78 34 2.79 9 2.79 29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 25 2.77 30 2.77 48 2.77 31 2.78 24 2.78 6 2.78 7 2.79 13 2.79 30 0.748 0.999 0.078- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 17 2.77 28 2.77 32 2.77 13 2.78 11 2.79 9 2.79 31 0.498 0.249 0.078- 42 2.76 22 2.77 37 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.78 15 2.78 33 2.78 14 2.79 13 2.79 32 0.999 0.999 0.078- 47 2.76 29 2.77 46 2.77 23 2.77 48 2.77 26 2.77 30 2.77 24 2.77 28 2.78 6 2.78 4 2.78 9 2.79 33 0.331 0.332 0.157- 35 2.75 49 2.75 34 2.76 22 2.76 39 2.77 37 2.78 27 2.78 43 2.78 31 2.78 42 2.79 50 2.80 51 2.85 34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 40 2.78 43 2.78 27 2.78 53 2.78 47 2.78 28 2.79 55 2.80 51 2.84 35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79 57 2.79 20 2.79 24 2.80 51 2.80 36 0.832 0.582 0.156- 20 2.77 41 2.77 38 2.77 18 2.77 44 2.77 35 2.77 17 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.582 0.082 0.156- 42 2.77 30 2.77 21 2.77 31 2.77 40 2.77 48 2.77 38 2.77 39 2.77 33 2.78 50 2.79 52 2.81 56 2.81 38 0.582 0.832 0.156- 17 2.77 19 2.77 36 2.77 21 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 0.332 0.082 0.156- 45 2.77 22 2.77 46 2.77 38 2.77 21 2.77 23 2.77 33 2.77 35 2.77 37 2.77 50 2.79 57 2.80 61 2.80 40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.77 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 0.581 0.156- 18 2.77 43 2.77 36 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.583 0.331 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.332 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 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 48 2.77 36 2.77 18 2.77 41 2.77 42 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.332 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 62 2.81 61 2.81 46 0.082 0.082 0.156- 24 2.76 44 2.76 39 2.77 23 2.77 47 2.77 48 2.77 45 2.77 32 2.77 35 2.78 57 2.80 63 2.81 59 2.81 47 0.081 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 2.78 54 2.81 63 2.81 48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 46 2.77 32 2.77 29 2.77 37 2.77 30 2.77 54 2.80 59 2.80 52 2.80 49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.76 60 2.77 52 2.77 43 2.77 62 2.78 50 2.79 53 2.80 51 2.80 50 0.417 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 39 2.79 49 2.79 37 2.79 33 2.80 51 2.80 51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 55 2.78 57 2.79 49 2.80 50 2.80 35 2.80 53 2.81 34 2.84 33 2.85 52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 50 2.77 49 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 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 0.913 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 58 2.79 36 2.79 40 2.80 53 2.80 34 2.80 56 0.666 0.915 0.235- 55 2.75 50 2.75 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.166 0.163 0.236- 63 2.75 59 2.76 61 2.76 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80 39 2.80 58 0.914 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80 36 2.81 59 0.916 0.165 0.236- 58 2.76 57 2.76 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.667 0.415 0.235- 58 2.74 59 2.77 64 2.77 49 2.77 52 2.78 62 2.78 41 2.80 44 2.80 42 2.82 61 0.416 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 39 2.80 45 2.81 62 0.416 0.666 0.235- 61 2.76 64 2.76 63 2.77 53 2.77 60 2.78 49 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 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81 47 2.81 64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81 38 2.81 65 0.498 0.360 0.323- 69 0.97 66 1.54 67 2.41 49 2.73 66 0.412 0.519 0.316- 69 0.97 65 1.54 67 2.31 49 2.65 67 0.252 0.445 0.322- 70 0.99 68 1.57 66 2.31 65 2.41 51 2.71 68 0.089 0.541 0.319- 70 0.96 67 1.57 51 2.67 69 0.408 0.442 0.330- 66 0.97 65 0.97 70 0.163 0.445 0.316- 68 0.96 67 0.99 71 0.550 0.455 0.404- 72 0.298 0.583 0.421- 73 0.420 0.460 0.412- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.665052310 0.665734910 0.999958510 0.415185350 0.915606780 0.999890930 0.415177590 0.665771020 0.999931400 0.165084460 0.915786410 0.999804300 0.915181000 0.415650000 0.000150760 0.915119400 0.165774240 0.999947670 0.665233820 0.415619520 0.999880800 0.165147700 0.165797280 0.000199190 0.914986360 0.915795030 0.999802020 0.915037020 0.665673230 0.999999400 0.665127710 0.915649760 0.999870170 0.165044860 0.665747390 0.999899610 0.665249170 0.165564100 0.999918710 0.415175440 0.415574220 0.999890420 0.415120950 0.165590580 0.000110120 0.165079290 0.415585760 0.000153170 0.748597950 0.748809880 0.078436380 0.748695080 0.498923400 0.078468320 0.498663400 0.748873610 0.078499500 0.998831980 0.498798870 0.078775500 0.498564380 0.998844030 0.078465250 0.248578030 0.249195840 0.078928610 0.248696190 0.999049120 0.078404020 0.999064110 0.249293460 0.078779640 0.498678650 0.498815970 0.078261320 0.248553920 0.749051080 0.078248130 0.248576600 0.498866180 0.078437650 0.998572070 0.748797560 0.078288830 0.748739710 0.248970140 0.078432200 0.748471280 0.999048240 0.078406460 0.498264700 0.249013250 0.078445050 0.998517330 0.999322280 0.078281020 0.331035550 0.332350870 0.156754840 0.082377350 0.581663340 0.156700790 0.083054200 0.332753860 0.157686250 0.832033090 0.581869830 0.156370520 0.582235880 0.082136130 0.156164940 0.582425800 0.831879610 0.156224850 0.332258130 0.081537850 0.156407520 0.832283500 0.832315660 0.155929530 0.582530420 0.581453400 0.156236570 0.582938400 0.331211140 0.155719430 0.332273220 0.582637810 0.155711210 0.832987410 0.331533530 0.156147770 0.331912340 0.832253930 0.156083560 0.082076520 0.082473470 0.156187240 0.081475000 0.832959490 0.155635050 0.832324960 0.082123580 0.156319730 0.416760410 0.414752850 0.233408600 0.417082190 0.162767140 0.235316970 0.163972020 0.415295460 0.237669740 0.666329550 0.164292160 0.235696550 0.165324460 0.667712560 0.234379000 0.915586420 0.915342390 0.235425710 0.913488040 0.666971820 0.235126360 0.665847960 0.914814210 0.235466300 0.166018670 0.163024580 0.235722910 0.913694850 0.415105980 0.235714350 0.915806860 0.164706590 0.235623110 0.666515840 0.414712480 0.235366670 0.416098680 0.914357110 0.235557620 0.416304590 0.665590490 0.235465800 0.165885540 0.915023130 0.235320790 0.665412980 0.665040180 0.235619700 0.498289760 0.360432180 0.323196460 0.411763700 0.518911370 0.315960620 0.251507790 0.444829040 0.321874710 0.089267170 0.540520430 0.319466500 0.408223470 0.441613420 0.329827130 0.163065070 0.445278660 0.316301060 0.550290530 0.454513950 0.404200470 0.297664250 0.582746460 0.421259360 0.419673810 0.460218140 0.411570080 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 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 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) 0.66505231 0.66573491 0.99995851 0.41518535 0.91560678 0.99989093 0.41517759 0.66577102 0.99993140 0.16508446 0.91578641 0.99980430 0.91518100 0.41565000 0.00015076 0.91511940 0.16577424 0.99994767 0.66523382 0.41561952 0.99988080 0.16514770 0.16579728 0.00019919 0.91498636 0.91579503 0.99980202 0.91503702 0.66567323 0.99999940 0.66512771 0.91564976 0.99987017 0.16504486 0.66574739 0.99989961 0.66524917 0.16556410 0.99991871 0.41517544 0.41557422 0.99989042 0.41512095 0.16559058 0.00011012 0.16507929 0.41558576 0.00015317 0.74859795 0.74880988 0.07843638 0.74869508 0.49892340 0.07846832 0.49866340 0.74887361 0.07849950 0.99883198 0.49879887 0.07877550 0.49856438 0.99884403 0.07846525 0.24857803 0.24919584 0.07892861 0.24869619 0.99904912 0.07840402 0.99906411 0.24929346 0.07877964 0.49867865 0.49881597 0.07826132 0.24855392 0.74905108 0.07824813 0.24857660 0.49886618 0.07843765 0.99857207 0.74879756 0.07828883 0.74873971 0.24897014 0.07843220 0.74847128 0.99904824 0.07840646 0.49826470 0.24901325 0.07844505 0.99851733 0.99932228 0.07828102 0.33103555 0.33235087 0.15675484 0.08237735 0.58166334 0.15670079 0.08305420 0.33275386 0.15768625 0.83203309 0.58186983 0.15637052 0.58223588 0.08213613 0.15616494 0.58242580 0.83187961 0.15622485 0.33225813 0.08153785 0.15640752 0.83228350 0.83231566 0.15592953 0.58253042 0.58145340 0.15623657 0.58293840 0.33121114 0.15571943 0.33227322 0.58263781 0.15571121 0.83298741 0.33153353 0.15614777 0.33191234 0.83225393 0.15608356 0.08207652 0.08247347 0.15618724 0.08147500 0.83295949 0.15563505 0.83232496 0.08212358 0.15631973 0.41676041 0.41475285 0.23340860 0.41708219 0.16276714 0.23531697 0.16397202 0.41529546 0.23766974 0.66632955 0.16429216 0.23569655 0.16532446 0.66771256 0.23437900 0.91558642 0.91534239 0.23542571 0.91348804 0.66697182 0.23512636 0.66584796 0.91481421 0.23546630 0.16601867 0.16302458 0.23572291 0.91369485 0.41510598 0.23571435 0.91580686 0.16470659 0.23562311 0.66651584 0.41471248 0.23536667 0.41609868 0.91435711 0.23555762 0.41630459 0.66559049 0.23546580 0.16588554 0.91502313 0.23532079 0.66541298 0.66504018 0.23561970 0.49828976 0.36043218 0.32319646 0.41176370 0.51891137 0.31596062 0.25150779 0.44482904 0.32187471 0.08926717 0.54052043 0.31946650 0.40822347 0.44161342 0.32982713 0.16306507 0.44527866 0.31630106 0.55029053 0.45451395 0.40420047 0.29766425 0.58274646 0.42125936 0.41967381 0.46021814 0.41157008 position of ions in cartesian coordinates (Angst): 11.06383642 6.39207832 29.05120498 9.67873865 8.79123231 29.04924161 8.29370061 6.39242504 29.05041736 6.90689091 8.79295704 29.04672480 12.45065499 3.99087882 0.00437994 11.06479830 1.59168749 29.05089005 9.67934669 3.99058617 29.04894731 2.75006491 1.59190871 0.00578695 15.22102593 8.79303980 29.04665856 13.83504994 6.39148610 29.05239293 12.45006281 8.79164499 29.04863849 5.52037310 6.39219815 29.04949379 8.29334719 1.58966982 29.05004869 6.90672336 3.99015122 29.04922680 5.52034746 1.58992407 0.00319925 4.13399637 3.99026202 0.00444996 12.45062049 7.18972572 2.27876590 11.06646419 4.79043145 2.27969383 9.67997446 7.19033762 2.28059969 13.83901662 4.78923577 2.28861815 11.06457512 9.59043784 2.27960464 4.13736436 2.39266306 2.29306637 8.29544844 9.59240702 2.27782576 12.45846949 2.39360036 2.28873843 8.29396155 4.78939996 2.27367998 6.90801951 7.19204161 2.27329678 5.52138351 4.78988205 2.27880280 15.22199022 7.18960743 2.27447922 9.68135564 2.39049599 2.27864446 13.83639992 9.59239857 2.27789665 6.90460328 2.39090992 2.27901778 16.61015455 9.59502978 2.27425232 5.51252836 3.19107915 4.55410594 4.13773098 5.58486204 4.55253565 2.76541793 3.19494848 4.58116564 12.45023374 5.58684466 4.54294052 6.91050839 0.78863309 4.53696792 11.06877940 7.98732280 4.53870845 4.13571358 0.78288868 4.54401545 13.84134391 7.99150955 4.53012869 9.68171417 5.58284629 4.53904894 8.29903199 3.18013599 4.52402478 6.91370338 5.59421845 4.52378597 11.07308746 3.18323143 4.53646909 8.29343679 7.99091684 4.53460364 1.36716170 0.79187207 4.53761579 5.52077432 7.99769130 4.52157334 9.68315140 0.78851259 4.54146494 6.91974254 3.98226481 6.78108243 5.52643994 1.56281471 6.83652518 4.12011091 3.98747470 6.90487882 8.29827432 1.57745724 6.84755289 5.53436682 6.41106680 6.80927489 15.22516955 8.78869376 6.83968434 13.82507522 6.40395456 6.83098750 12.45341632 8.78362242 6.84086357 2.74435095 1.56528653 6.84831871 12.43116245 3.98565540 6.84807002 11.06650163 1.58143641 6.84541928 9.68853218 3.98187719 6.83796908 9.68193716 8.77923356 6.84351664 8.30519479 6.39069167 6.84084905 6.91154120 8.78562837 6.83663616 11.06398393 6.38540785 6.84532021 7.52252636 3.46070289 9.38963618 7.44174205 4.98234668 9.17941759 5.25432915 4.27104246 9.35123616 3.98604407 5.18982687 9.28127185 6.97399456 4.24016756 9.58227313 4.27626602 4.27535950 9.18930819 8.62059127 4.36403248 11.74299792 6.53059950 5.59526166 12.23859979 7.20407767 4.41880147 11.95710286 -------------------------------------------------------------------------------------------------------- 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 4715 (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) : 0.4223370E+04 (-0.2538863E+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 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14408.255075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010974 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122850 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400626.40359111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16468626 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00044367 eigenvalues EBANDS = 2455.68880941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.36954785 eV energy without entropy = 4223.36999153 energy(sigma->0) = 4223.36969574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4328531E+04 (-0.3930944E+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 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14408.255075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010974 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122850 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400626.40359111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16468626 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00153079 eigenvalues EBANDS = -1872.84418728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.16147438 eV energy without entropy = -105.16300516 energy(sigma->0) = -105.16198464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3215171E+03 (-0.3010528E+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 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14408.255075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010974 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122850 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400626.40359111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16468626 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01007868 eigenvalues EBANDS = -2194.36984615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.67858535 eV energy without entropy = -426.68866403 energy(sigma->0) = -426.68194491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8494313E+01 (-0.8362139E+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 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14408.255075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010974 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122850 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400626.40359111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16468626 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01538788 eigenvalues EBANDS = -2202.86946789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.17289790 eV energy without entropy = -435.18828577 energy(sigma->0) = -435.17802719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11336 total energy-change (2. order) :-0.2978230E+00 (-0.2970068E+00) number of electron 674.0000006 magnetization 69.8788139 augmentation part 188.3892626 magnetization 53.6254627 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14408.255075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10187E+02 rms(broyden)= 0.10187E+02 rms(prec ) = 0.10260E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64122850 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400626.40359111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16468626 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01514527 eigenvalues EBANDS = -2203.16704831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.47072092 eV energy without entropy = -435.48586619 energy(sigma->0) = -435.47576935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4585532E+02 (-0.1087511E+02) number of electron 674.0000007 magnetization 67.0485413 augmentation part 199.5466077 magnetization 51.1278937 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.888939 electrons x Angstroem Tr[quadrupol] -14395.684702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023118 eV added-field ion interaction 45.027746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73286E+01 rms(broyden)= 0.73280E+01 rms(prec ) = 0.78743E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9136 0.9136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.65683067 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -399774.59522794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.05300810 PAW double counting = 52267.16365533 -50559.25849422 entropy T*S EENTRO = 0.00842482 eigenvalues EBANDS = -2969.07053033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.61539880 eV energy without entropy = -389.62382362 energy(sigma->0) = -389.61820707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11514 total energy-change (2. order) :-0.4590445E+03 (-0.4957914E+02) number of electron 674.0000007 magnetization 65.5139557 augmentation part 180.6995124 magnetization 44.8157490 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.934258 electrons x Angstroem Tr[quadrupol] -14394.548163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.406723 eV added-field ion interaction -496.068401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15408E+02 rms(broyden)= 0.15408E+02 rms(prec ) = 0.20770E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6100 1.0749 0.1452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 856.17707844 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400641.84105838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.65813771 PAW double counting = 56350.78810763 -54676.22464764 entropy T*S EENTRO = 0.01367786 eigenvalues EBANDS = -1978.65814786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.65991745 eV energy without entropy = -848.67359531 energy(sigma->0) = -848.66447674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9998 total energy-change (2. order) : 0.3472706E+03 (-0.1209971E+02) number of electron 674.0000007 magnetization 62.7183141 augmentation part 195.5239680 magnetization 50.4907768 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.305773 electrons x Angstroem Tr[quadrupol] -14410.175995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.155540 eV added-field ion interaction 123.674658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92938E+01 rms(broyden)= 0.92934E+01 rms(prec ) = 0.10440E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6301 1.4060 0.3235 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1477.17132074 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400354.87520633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.01605489 PAW double counting = 58385.13375160 -56735.51825890 entropy T*S EENTRO = -0.00581885 eigenvalues EBANDS = -2513.73811024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -501.38933231 eV energy without entropy = -501.38351347 energy(sigma->0) = -501.38739270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) : 0.7918215E+02 (-0.6872344E+01) number of electron 674.0000007 magnetization 59.9940306 augmentation part 199.9983163 magnetization 50.0992191 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.409345 electrons x Angstroem Tr[quadrupol] -14385.079516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004902 eV added-field ion interaction -23.177361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59381E+01 rms(broyden)= 0.59378E+01 rms(prec ) = 0.79778E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 1.6952 0.6717 0.3737 0.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.46993910 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -399723.99869458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.58133016 PAW double counting = 61194.63482759 -59574.54601004 entropy T*S EENTRO = -0.01716252 eigenvalues EBANDS = -2893.75834694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.20718246 eV energy without entropy = -422.19001995 energy(sigma->0) = -422.20146162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10341 total energy-change (2. order) : 0.3186728E+02 (-0.4271133E+01) number of electron 674.0000007 magnetization 58.2488046 augmentation part 199.8040272 magnetization 43.9759609 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -2.678412 electrons x Angstroem Tr[quadrupol] -14416.716857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.209876 eV added-field ion interaction -111.696306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43987E+01 rms(broyden)= 0.43985E+01 rms(prec ) = 0.63496E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6911 1.8072 0.5864 0.5864 0.3513 0.1246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1241.74601996 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400440.25359113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.54794611 PAW double counting = 61700.24417315 -60072.76528509 entropy T*S EENTRO = -0.03232707 eigenvalues EBANDS = -2068.25377604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.33990535 eV energy without entropy = -390.30757827 energy(sigma->0) = -390.32912966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10303 total energy-change (2. order) : 0.8199790E+01 (-0.2339088E+01) number of electron 674.0000006 magnetization 56.6042578 augmentation part 199.5405798 magnetization 40.0102799 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -1.212688 electrons x Angstroem Tr[quadrupol] -14430.560849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043024 eV added-field ion interaction -61.426691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43223E+01 rms(broyden)= 0.43221E+01 rms(prec ) = 0.53704E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6635 2.0796 0.6752 0.4350 0.4350 0.1257 0.2305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.18248764 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400674.93403706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.62079423 PAW double counting = 62205.79382494 -60579.86493495 entropy T*S EENTRO = -0.01687228 eigenvalues EBANDS = -1875.34831235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.14011506 eV energy without entropy = -382.12324279 energy(sigma->0) = -382.13449097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10028 total energy-change (2. order) : 0.8018460E+01 (-0.7736110E+00) number of electron 674.0000007 magnetization 55.5273176 augmentation part 200.5308262 magnetization 39.0636942 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.350835 electrons x Angstroem Tr[quadrupol] -14422.491460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003601 eV added-field ion interaction -18.817730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28876E+01 rms(broyden)= 0.28868E+01 rms(prec ) = 0.36591E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6434 2.0653 0.4838 0.4838 0.5434 0.5434 0.1252 0.2592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.83087097 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400477.29406225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.26135753 PAW double counting = 62974.21323235 -61357.13444560 entropy T*S EENTRO = 0.00877180 eigenvalues EBANDS = -2096.43431467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.12165510 eV energy without entropy = -374.13042690 energy(sigma->0) = -374.12457904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) : 0.4750610E-01 (-0.3716397E+00) number of electron 674.0000007 magnetization 54.8417822 augmentation part 200.9020575 magnetization 38.9816283 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.099028 electrons x Angstroem Tr[quadrupol] -14415.425604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000287 eV added-field ion interaction 4.720616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22206E+01 rms(broyden)= 0.22205E+01 rms(prec ) = 0.27894E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6113 2.0738 0.5702 0.5702 0.5130 0.1253 0.4287 0.3654 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.37253126 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400314.31684899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05643429 PAW double counting = 62907.04119148 -61290.14080015 entropy T*S EENTRO = -0.00265188 eigenvalues EBANDS = -2280.51093978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.07414900 eV energy without entropy = -374.07149712 energy(sigma->0) = -374.07326504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10147 total energy-change (2. order) : 0.6088834E+00 (-0.1451006E+00) number of electron 674.0000007 magnetization 53.2755179 augmentation part 200.9584614 magnetization 37.6465848 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.217004 electrons x Angstroem Tr[quadrupol] -14410.969943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001378 eV added-field ion interaction 7.107223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14413E+01 rms(broyden)= 0.14412E+01 rms(prec ) = 0.16483E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6385 2.1055 0.8032 0.8032 0.4746 0.4746 0.5052 0.1253 0.2606 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.75804762 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400230.59424063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.30954409 PAW double counting = 62908.14927009 -61291.30921992 entropy T*S EENTRO = -0.01792627 eigenvalues EBANDS = -2364.18767534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.46526559 eV energy without entropy = -373.44733932 energy(sigma->0) = -373.45929017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10431 total energy-change (2. order) :-0.4687160E+01 (-0.1393488E+00) number of electron 674.0000007 magnetization 51.2259774 augmentation part 201.1489631 magnetization 35.5479786 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.472320 electrons x Angstroem Tr[quadrupol] -14403.922602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006527 eV added-field ion interaction 15.469191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12900E+01 rms(broyden)= 0.12900E+01 rms(prec ) = 0.14298E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6459 2.0823 0.9903 0.9903 0.5433 0.5433 0.3668 0.3668 0.1253 0.2372 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.11486715 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400092.21019826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.38286816 PAW double counting = 62980.87068096 -61364.55916326 entropy T*S EENTRO = -0.00977652 eigenvalues EBANDS = -2511.16863900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.15242601 eV energy without entropy = -378.14264949 energy(sigma->0) = -378.14916717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10581 total energy-change (2. order) :-0.5300256E+01 (-0.1448627E+00) number of electron 674.0000007 magnetization 48.0561199 augmentation part 201.0516037 magnetization 32.8831429 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.768932 electrons x Angstroem Tr[quadrupol] -14401.547511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017298 eV added-field ion interaction 45.831623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12314E+01 rms(broyden)= 0.12314E+01 rms(prec ) = 0.14324E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6806 1.9071 1.2724 1.2724 0.6472 0.6472 0.4237 0.4237 0.1253 0.3066 0.2700 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.46652778 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400041.94608053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.12309415 PAW double counting = 62978.10328913 -61360.20774481 entropy T*S EENTRO = -0.01238518 eigenvalues EBANDS = -2595.40631747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45268216 eV energy without entropy = -383.44029698 energy(sigma->0) = -383.44855376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11476 total energy-change (2. order) :-0.6590617E+01 (-0.2742127E+00) number of electron 674.0000007 magnetization 46.1852640 augmentation part 200.6038555 magnetization 31.7301023 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.982968 electrons x Angstroem Tr[quadrupol] -14401.002888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028268 eV added-field ion interaction 67.387537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96969E+00 rms(broyden)= 0.96966E+00 rms(prec ) = 0.10298E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6823 1.8613 1.8613 0.9434 0.6606 0.6606 0.6476 0.3725 0.3725 0.1253 0.2662 0.2289 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.01147204 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400039.96574464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.09755579 PAW double counting = 62914.23412707 -61293.11788377 entropy T*S EENTRO = -0.00529667 eigenvalues EBANDS = -2624.72446365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.04329906 eV energy without entropy = -390.03800239 energy(sigma->0) = -390.04153351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10339 total energy-change (2. order) :-0.2159808E+01 (-0.6359636E-01) number of electron 674.0000007 magnetization 45.0800421 augmentation part 200.5969539 magnetization 30.8707151 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.100501 electrons x Angstroem Tr[quadrupol] -14400.596601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035432 eV added-field ion interaction 82.012038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70220E+00 rms(broyden)= 0.70203E+00 rms(prec ) = 0.72639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6734 1.9636 1.9636 0.7923 0.7923 0.6535 0.6535 0.3966 0.3966 0.1253 0.3269 0.2507 0.2507 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1435.62880883 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400028.85768361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.54659945 PAW double counting = 62908.78688823 -61287.04134067 entropy T*S EENTRO = -0.01234233 eigenvalues EBANDS = -2651.68097157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.20310690 eV energy without entropy = -392.19076457 energy(sigma->0) = -392.19899279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10141 total energy-change (2. order) :-0.1210075E+01 (-0.2152613E-01) number of electron 674.0000007 magnetization 42.2898928 augmentation part 200.5018622 magnetization 28.4926299 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.093206 electrons x Angstroem Tr[quadrupol] -14400.024112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034963 eV added-field ion interaction 78.206624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61673E+00 rms(broyden)= 0.61664E+00 rms(prec ) = 0.64813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6938 2.0693 2.0693 0.6861 0.6861 0.7605 0.7605 0.7479 0.4200 0.4200 0.1253 0.2730 0.2730 0.2339 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.82386281 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400024.70931132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.46592546 PAW double counting = 62902.31071300 -61280.83615651 entropy T*S EENTRO = -0.01407323 eigenvalues EBANDS = -2651.88107703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.41318205 eV energy without entropy = -393.39910882 energy(sigma->0) = -393.40849098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11669 total energy-change (2. order) :-0.3619824E+01 (-0.7807283E-01) number of electron 674.0000007 magnetization 39.4925884 augmentation part 200.5240786 magnetization 26.7417530 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.135065 electrons x Angstroem Tr[quadrupol] -14398.883862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037692 eV added-field ion interaction 77.814534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65957E+00 rms(broyden)= 0.65955E+00 rms(prec ) = 0.72922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6992 2.1680 2.1680 0.9145 0.9145 0.7613 0.6526 0.6526 0.3910 0.3910 0.1253 0.3340 0.3340 0.2595 0.2334 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.42904476 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400005.53738661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.75799431 PAW double counting = 62874.90633063 -61253.59843563 entropy T*S EENTRO = -0.01525185 eigenvalues EBANDS = -2671.40223655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.03300617 eV energy without entropy = -397.01775432 energy(sigma->0) = -397.02792222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11964 total energy-change (2. order) :-0.2674770E+01 (-0.7381611E-01) number of electron 674.0000007 magnetization 33.8653279 augmentation part 200.4824939 magnetization 22.1493685 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.149954 electrons x Angstroem Tr[quadrupol] -14398.671054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038687 eV added-field ion interaction 78.835264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62757E+00 rms(broyden)= 0.62756E+00 rms(prec ) = 0.68787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7635 2.5565 2.5565 1.1749 1.1749 0.6409 0.6409 0.6614 0.6614 0.4025 0.4025 0.1253 0.3289 0.2572 0.2390 0.1884 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.44877847 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400002.23818414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.93633129 PAW double counting = 62822.71020104 -61201.07583555 entropy T*S EENTRO = -0.01612257 eigenvalues EBANDS = -2676.89987903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.70777573 eV energy without entropy = -399.69165315 energy(sigma->0) = -399.70240154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13072 total energy-change (2. order) :-0.4501907E+01 (-0.2201112E+00) number of electron 674.0000007 magnetization 28.9608848 augmentation part 200.3232885 magnetization 19.0912931 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.057233 electrons x Angstroem Tr[quadrupol] -14398.404257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032700 eV added-field ion interaction 56.706783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53248E+00 rms(broyden)= 0.53247E+00 rms(prec ) = 0.58548E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8314 3.9912 2.2962 1.2906 1.2906 0.6475 0.6475 0.6723 0.6723 0.4892 0.4104 0.4104 0.1253 0.2984 0.2659 0.2376 0.1884 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.32628525 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400013.84545705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.90453255 PAW double counting = 62689.25374070 -61066.58549718 entropy T*S EENTRO = -0.01478308 eigenvalues EBANDS = -2645.67543877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.20968281 eV energy without entropy = -404.19489973 energy(sigma->0) = -404.20475511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12757 total energy-change (2. order) :-0.3800257E+01 (-0.1445235E+00) number of electron 674.0000007 magnetization 24.7894347 augmentation part 200.1449576 magnetization 16.7682106 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.894715 electrons x Angstroem Tr[quadrupol] -14399.193619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023420 eV added-field ion interaction 45.320300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61122E+00 rms(broyden)= 0.61121E+00 rms(prec ) = 0.71428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8859 5.0370 2.3590 1.4124 1.4124 0.6642 0.6642 0.6995 0.6995 0.5965 0.4089 0.4089 0.1253 0.2926 0.2926 0.2524 0.2366 0.1884 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.94908310 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400034.23496347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.14542328 PAW double counting = 62591.63783529 -60968.41846881 entropy T*S EENTRO = -0.02272698 eigenvalues EBANDS = -2615.49305721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.00994003 eV energy without entropy = -407.98721305 energy(sigma->0) = -408.00236437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12269 total energy-change (2. order) :-0.2286115E+01 (-0.9617227E-01) number of electron 674.0000007 magnetization 23.5994665 augmentation part 200.0140963 magnetization 17.5358507 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.759150 electrons x Angstroem Tr[quadrupol] -14402.514880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016860 eV added-field ion interaction 65.633791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59308E+00 rms(broyden)= 0.59307E+00 rms(prec ) = 0.66463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8389 5.0017 2.3427 1.4010 1.4010 0.6626 0.6626 0.7001 0.7001 0.6002 0.4085 0.4085 0.1253 0.2957 0.2907 0.2541 0.2364 0.1884 0.1959 0.0638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.26913294 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400071.45887089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.44578516 PAW double counting = 62499.87999984 -60876.28853959 entropy T*S EENTRO = -0.02409436 eigenvalues EBANDS = -2599.54640296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.29605508 eV energy without entropy = -410.27196072 energy(sigma->0) = -410.28802363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10619 total energy-change (2. order) :-0.7027633E+00 (-0.8705812E-02) number of electron 674.0000007 magnetization 24.2714927 augmentation part 199.9858510 magnetization 18.7727502 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.718478 electrons x Angstroem Tr[quadrupol] -14403.820687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015102 eV added-field ion interaction 72.835765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55254E+00 rms(broyden)= 0.55254E+00 rms(prec ) = 0.60396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8355 5.0006 2.3086 1.3728 1.3728 0.6737 0.6605 0.6605 0.7125 0.7125 0.6270 0.4072 0.4072 0.1253 0.3018 0.3018 0.2569 0.2370 0.1939 0.1885 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.47286569 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400084.48987471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.83194949 PAW double counting = 62470.25301987 -60846.55227221 entropy T*S EENTRO = -0.02511366 eigenvalues EBANDS = -2593.91632766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.99881841 eV energy without entropy = -410.97370475 energy(sigma->0) = -410.99044719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) : 0.1252161E+00 (-0.1874285E-02) number of electron 674.0000007 magnetization 25.6440294 augmentation part 199.9959839 magnetization 19.7991768 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.783812 electrons x Angstroem Tr[quadrupol] -14403.803663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017973 eV added-field ion interaction 86.474903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53933E+00 rms(broyden)= 0.53933E+00 rms(prec ) = 0.58139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8470 4.9652 2.3030 1.5061 1.3589 1.3589 0.6599 0.6599 0.7326 0.7326 0.6352 0.4076 0.4076 0.1253 0.3065 0.3065 0.2430 0.2430 0.2273 0.2273 0.1883 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.10913230 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400078.04579048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.90208923 PAW double counting = 62483.54951446 -60859.87834968 entropy T*S EENTRO = -0.02672470 eigenvalues EBANDS = -2613.91040823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.87360234 eV energy without entropy = -410.84687764 energy(sigma->0) = -410.86469411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10822 total energy-change (2. order) : 0.4184155E+00 (-0.4836326E-02) number of electron 674.0000007 magnetization 28.4012946 augmentation part 200.0146215 magnetization 21.7951821 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.868689 electrons x Angstroem Tr[quadrupol] -14403.462111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022077 eV added-field ion interaction 101.022772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51480E+00 rms(broyden)= 0.51480E+00 rms(prec ) = 0.55262E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9416 5.0254 3.6246 2.3406 1.3667 1.3667 0.8071 0.8071 0.6556 0.6556 0.6038 0.4060 0.4060 0.4520 0.4520 0.1253 0.3013 0.2687 0.2541 0.2364 0.1885 0.1966 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1454.65289776 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400065.74075075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.25914606 PAW double counting = 62500.51814355 -60876.84176818 entropy T*S EENTRO = -0.02720876 eigenvalues EBANDS = -2640.70258132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.45518686 eV energy without entropy = -410.42797810 energy(sigma->0) = -410.44611727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11774 total energy-change (2. order) : 0.3492287E+00 (-0.7494523E-02) number of electron 674.0000007 magnetization 32.4904779 augmentation part 200.0362401 magnetization 24.4385702 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.938578 electrons x Angstroem Tr[quadrupol] -14402.394478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025772 eV added-field ion interaction 111.950714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55410E+00 rms(broyden)= 0.55410E+00 rms(prec ) = 0.62897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0629 6.1283 5.3846 2.4000 1.4117 1.4117 0.8861 0.8861 0.6481 0.6481 0.6401 0.5656 0.5656 0.4048 0.4048 0.1253 0.3310 0.3028 0.2602 0.2458 0.2368 0.1885 0.1965 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1465.57714431 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400046.35841025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.72679270 PAW double counting = 62509.10724003 -60885.41629731 entropy T*S EENTRO = -0.01819654 eigenvalues EBANDS = -2671.15116590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.10595819 eV energy without entropy = -410.08776166 energy(sigma->0) = -410.09989268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12788 total energy-change (2. order) : 0.4483544E+00 (-0.1256498E-01) number of electron 674.0000007 magnetization 30.9809323 augmentation part 200.0342829 magnetization 21.4239233 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 1.011239 electrons x Angstroem Tr[quadrupol] -14401.351037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029917 eV added-field ion interaction 120.617497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60753E+00 rms(broyden)= 0.60753E+00 rms(prec ) = 0.66755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9732 5.6713 4.4595 2.3781 1.4137 1.4137 0.8748 0.8748 0.6498 0.6498 0.6658 0.5468 0.5468 0.3381 0.4049 0.4049 0.1253 0.3340 0.3018 0.2609 0.2468 0.2367 0.1885 0.1965 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1474.23978278 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400032.98746383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.53359812 PAW double counting = 62523.18606842 -60899.56824780 entropy T*S EENTRO = -0.01117936 eigenvalues EBANDS = -2693.47709685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.65760375 eV energy without entropy = -409.64642439 energy(sigma->0) = -409.65387730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10315 total energy-change (2. order) :-0.3021799E+00 (-0.1700061E-02) number of electron 674.0000007 magnetization 20.5710826 augmentation part 200.0288709 magnetization 11.4462291 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.964186 electrons x Angstroem Tr[quadrupol] -14401.773933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027198 eV added-field ion interaction 115.005183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59487E+00 rms(broyden)= 0.59487E+00 rms(prec ) = 0.66439E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0551 8.8425 2.3245 2.0783 2.0783 1.4832 1.4832 0.9085 0.9085 0.6498 0.6498 0.7329 0.5566 0.5566 0.4047 0.4047 0.1253 0.3432 0.3015 0.2612 0.2481 0.2424 0.2348 0.1885 0.1965 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1468.63018763 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400040.71986879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.18294415 PAW double counting = 62510.46998832 -60886.81467518 entropy T*S EENTRO = -0.01110360 eigenvalues EBANDS = -2680.12419096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.95978368 eV energy without entropy = -409.94868008 energy(sigma->0) = -409.95608248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16203 total energy-change (2. order) :-0.2225856E+01 (-0.1178370E+00) number of electron 674.0000007 magnetization 12.4098909 augmentation part 199.9476072 magnetization 7.8792737 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.529657 electrons x Angstroem Tr[quadrupol] -14405.704969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008207 eV added-field ion interaction 60.015221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64375E+00 rms(broyden)= 0.64373E+00 rms(prec ) = 0.68899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1587 11.2570 2.5224 2.5224 2.3285 1.5011 1.5011 0.9437 0.9437 0.6500 0.6500 0.6537 0.6032 0.6032 0.4054 0.4054 0.1253 0.3556 0.3487 0.3020 0.2620 0.2489 0.2365 0.1738 0.1885 0.1976 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.65921570 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400122.41607535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03366790 PAW double counting = 62416.76281039 -60793.17095470 entropy T*S EENTRO = -0.02159575 eigenvalues EBANDS = -2543.45964242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.18563946 eV energy without entropy = -412.16404371 energy(sigma->0) = -412.17844088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15534 total energy-change (2. order) :-0.1737184E+01 (-0.4928069E-01) number of electron 674.0000007 magnetization 2.8829000 augmentation part 199.8927223 magnetization 1.0321901 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.040748 electrons x Angstroem Tr[quadrupol] -14409.291663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 2.671919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52012E+00 rms(broyden)= 0.52010E+00 rms(prec ) = 0.53821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2306 13.6016 2.7088 2.7088 2.2973 1.5015 1.5015 0.9640 0.9640 0.6506 0.6506 0.6655 0.6655 0.5824 0.4071 0.4071 0.1253 0.3769 0.3611 0.3094 0.2853 0.2617 0.2460 0.2364 0.1736 0.1966 0.1884 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.32407244 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400190.63315328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.40684425 PAW double counting = 62353.11406481 -60729.50990063 entropy T*S EENTRO = 0.00983413 eigenvalues EBANDS = -2418.06152034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.92282386 eV energy without entropy = -413.93265799 energy(sigma->0) = -413.92610190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15274 total energy-change (2. order) :-0.1315736E+01 (-0.3964559E-01) number of electron 674.0000007 magnetization 3.0878119 augmentation part 199.9122978 magnetization 2.6825489 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.230245 electrons x Angstroem Tr[quadrupol] -14414.557668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001551 eV added-field ion interaction -18.532317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45759E+00 rms(broyden)= 0.45758E+00 rms(prec ) = 0.52315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1982 13.7003 2.6686 2.6686 2.2380 1.5282 1.5282 0.9624 0.9624 0.6508 0.6508 0.6792 0.6792 0.5942 0.4079 0.4079 0.1253 0.3753 0.2985 0.2985 0.3194 0.3069 0.2613 0.2489 0.2366 0.1738 0.1885 0.1968 0.1922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.11833484 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400257.21067068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17216587 PAW double counting = 62309.83998327 -60686.41302933 entropy T*S EENTRO = 0.00549503 eigenvalues EBANDS = -2330.17777315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.23855937 eV energy without entropy = -415.24405440 energy(sigma->0) = -415.24039105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10593 total energy-change (2. order) :-0.1739667E+00 (-0.1002419E-02) number of electron 674.0000007 magnetization 4.2981398 augmentation part 199.9223594 magnetization 3.9237685 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.228038 electrons x Angstroem Tr[quadrupol] -14414.586749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001521 eV added-field ion interaction -19.715467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40429E+00 rms(broyden)= 0.40429E+00 rms(prec ) = 0.46929E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2479 14.8383 2.7818 2.7818 2.0952 1.6468 1.6468 1.0196 1.0196 0.7535 0.7535 0.6507 0.6507 0.5842 0.5842 0.5871 0.4057 0.4057 0.4337 0.1253 0.3485 0.2982 0.2852 0.2613 0.2478 0.2365 0.1737 0.1966 0.1884 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.93521364 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400256.49593436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95094612 PAW double counting = 62342.29419685 -60719.23048080 entropy T*S EENTRO = 0.00577646 eigenvalues EBANDS = -2329.29917879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41252608 eV energy without entropy = -415.41830255 energy(sigma->0) = -415.41445157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12177 total energy-change (2. order) :-0.3457523E+00 (-0.4077473E-02) number of electron 674.0000007 magnetization 3.0405550 augmentation part 199.9695074 magnetization 2.4283758 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.243314 electrons x Angstroem Tr[quadrupol] -14414.124110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001732 eV added-field ion interaction -21.762117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34506E+00 rms(broyden)= 0.34506E+00 rms(prec ) = 0.38419E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3028 16.9580 2.7738 2.7738 1.9116 1.9116 1.7198 1.1682 1.1682 0.8131 0.8131 0.6501 0.6501 0.5713 0.5713 0.5193 0.5193 0.4057 0.4057 0.1253 0.3534 0.3039 0.3039 0.2615 0.2480 0.2364 0.1737 0.1966 0.2024 0.1882 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.88835322 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400244.25846836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.47310577 PAW double counting = 62385.55359197 -60763.11558140 entropy T*S EENTRO = 0.00439141 eigenvalues EBANDS = -2338.73060581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75827842 eV energy without entropy = -415.76266983 energy(sigma->0) = -415.75974222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12630 total energy-change (2. order) :-0.3022543E+00 (-0.4666738E-02) number of electron 674.0000007 magnetization 2.0938091 augmentation part 200.0381423 magnetization 1.7526888 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.357013 electrons x Angstroem Tr[quadrupol] -14414.915659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003729 eV added-field ion interaction -31.931486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25258E+00 rms(broyden)= 0.25258E+00 rms(prec ) = 0.28001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3214 18.2412 2.7156 2.7156 2.0724 2.0724 1.5471 1.2363 1.2363 0.8327 0.8327 0.6499 0.6499 0.6209 0.6209 0.5041 0.4052 0.4052 0.4233 0.4233 0.3739 0.1253 0.2909 0.2909 0.2611 0.2475 0.2365 0.1967 0.1737 0.1885 0.1901 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.71698778 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400243.27512655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.94711766 PAW double counting = 62411.20798973 -60789.51016078 entropy T*S EENTRO = 0.00634534 eigenvalues EBANDS = -2328.58062064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06053271 eV energy without entropy = -416.06687804 energy(sigma->0) = -416.06264782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11351 total energy-change (2. order) :-0.1871373E+00 (-0.1897802E-02) number of electron 674.0000007 magnetization 1.9439558 augmentation part 200.0686280 magnetization 1.7897019 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.401261 electrons x Angstroem Tr[quadrupol] -14415.426199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004710 eV added-field ion interaction -34.691844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20790E+00 rms(broyden)= 0.20789E+00 rms(prec ) = 0.23953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 19.5152 2.6398 2.6398 2.3071 2.3071 1.4127 1.3419 1.3419 0.8976 0.8976 0.6506 0.6506 0.6951 0.6951 0.5630 0.4670 0.4670 0.4041 0.4041 0.3698 0.1253 0.3033 0.3033 0.2600 0.2600 0.2472 0.2365 0.1966 0.1885 0.1885 0.1737 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.95564822 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400241.29363174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63461657 PAW double counting = 62417.66406964 -60796.24765994 entropy T*S EENTRO = 0.00367057 eigenvalues EBANDS = -2327.39131814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24767005 eV energy without entropy = -416.25134062 energy(sigma->0) = -416.24889358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10855 total energy-change (2. order) :-0.2071047E+00 (-0.1424161E-02) number of electron 674.0000007 magnetization 2.0845978 augmentation part 200.1060827 magnetization 1.9539792 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.389211 electrons x Angstroem Tr[quadrupol] -14415.345357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004432 eV added-field ion interaction -32.488706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17893E+00 rms(broyden)= 0.17893E+00 rms(prec ) = 0.22031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 20.4981 2.5699 2.5699 2.4621 2.4621 1.4389 1.4389 1.3828 0.9618 0.9618 0.6511 0.6511 0.7402 0.7402 0.5157 0.5157 0.5441 0.4053 0.4053 0.4539 0.1253 0.3508 0.3028 0.3028 0.2621 0.2492 0.2366 0.2420 0.1966 0.1886 0.1886 0.1737 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.15906444 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400225.52819541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.24905668 PAW double counting = 62433.94194092 -60812.86936612 entropy T*S EENTRO = 0.00341201 eigenvalues EBANDS = -2344.83762204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45477475 eV energy without entropy = -416.45818676 energy(sigma->0) = -416.45591209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10934 total energy-change (2. order) :-0.7563562E-01 (-0.1270044E-02) number of electron 674.0000007 magnetization 1.7874547 augmentation part 200.1342483 magnetization 1.6138322 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.354560 electrons x Angstroem Tr[quadrupol] -14414.816799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003678 eV added-field ion interaction -28.538444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15027E+00 rms(broyden)= 0.15027E+00 rms(prec ) = 0.18647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 21.2298 2.5098 2.5098 2.4839 2.4839 1.4961 1.4961 1.4406 1.0596 1.0596 0.7861 0.7861 0.6509 0.6509 0.5415 0.5415 0.5153 0.5153 0.4053 0.4053 0.1253 0.3575 0.3330 0.3019 0.2855 0.2613 0.2480 0.2366 0.2417 0.1966 0.1886 0.1886 0.1737 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.11008049 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400204.87925212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01993291 PAW double counting = 62437.75576728 -60816.84789252 entropy T*S EENTRO = 0.00290539 eigenvalues EBANDS = -2369.11888656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53041037 eV energy without entropy = -416.53331576 energy(sigma->0) = -416.53137883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10863 total energy-change (2. order) :-0.1170200E+00 (-0.8935977E-03) number of electron 674.0000007 magnetization 1.7750291 augmentation part 200.1591375 magnetization 1.6366567 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.317653 electrons x Angstroem Tr[quadrupol] -14414.183266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002952 eV added-field ion interaction -24.620041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12529E+00 rms(broyden)= 0.12529E+00 rms(prec ) = 0.15210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3600 21.3837 2.4915 2.4915 2.5622 2.0603 2.0603 1.3885 1.3885 1.1405 1.1405 0.8077 0.8077 0.6505 0.6505 0.5667 0.5667 0.4744 0.4744 0.4049 0.4049 0.4503 0.3580 0.1253 0.2982 0.2982 0.2623 0.2623 0.2473 0.2363 0.2296 0.1966 0.1886 0.1886 0.1737 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.02920892 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400182.86042492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.77294547 PAW double counting = 62427.56508975 -60806.65974451 entropy T*S EENTRO = 0.00221406 eigenvalues EBANDS = -2394.92365393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64743039 eV energy without entropy = -416.64964445 energy(sigma->0) = -416.64816841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10616 total energy-change (2. order) :-0.1229025E+00 (-0.5017787E-03) number of electron 674.0000007 magnetization 1.9610841 augmentation part 200.1718791 magnetization 1.8057272 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.273086 electrons x Angstroem Tr[quadrupol] -14413.696521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002182 eV added-field ion interaction -15.462304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10273E+00 rms(broyden)= 0.10273E+00 rms(prec ) = 0.12094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 21.4956 3.0569 2.4780 2.4780 2.3405 2.3405 1.2681 1.2681 1.1721 1.1721 0.8511 0.8511 0.6505 0.6505 0.6291 0.6291 0.5463 0.4858 0.4858 0.4049 0.4049 0.3620 0.1253 0.3232 0.2998 0.2953 0.2616 0.2485 0.2370 0.2386 0.1966 0.1886 0.1886 0.1737 0.1674 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.18771657 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400164.52901713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57257346 PAW double counting = 62423.24443033 -60802.31049272 entropy T*S EENTRO = 0.00225283 eigenvalues EBANDS = -2422.36473096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77033285 eV energy without entropy = -416.77258568 energy(sigma->0) = -416.77108380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11568 total energy-change (2. order) :-0.1736264E+00 (-0.8406010E-03) number of electron 674.0000007 magnetization 2.1500995 augmentation part 200.1886315 magnetization 1.9242612 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.175945 electrons x Angstroem Tr[quadrupol] -14412.427541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000906 eV added-field ion interaction -8.387249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79502E-01 rms(broyden)= 0.79500E-01 rms(prec ) = 0.87586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 21.6117 3.4637 2.4746 2.4746 2.5390 2.5390 1.3304 1.3304 1.0961 1.0961 0.8747 0.8747 0.6506 0.6506 0.7020 0.7020 0.5583 0.5110 0.5110 0.4051 0.4051 0.4171 0.3570 0.1253 0.3047 0.3047 0.2769 0.2621 0.2477 0.2366 0.2408 0.1966 0.1886 0.1886 0.1737 0.1677 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.26404781 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400134.02371026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29586619 PAW double counting = 62423.15133134 -60802.18416383 entropy T*S EENTRO = 0.00212825 eigenvalues EBANDS = -2459.87639348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94395921 eV energy without entropy = -416.94608747 energy(sigma->0) = -416.94466863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11836 total energy-change (2. order) :-0.1517157E+00 (-0.9039446E-03) number of electron 674.0000007 magnetization 1.9241174 augmentation part 200.2040964 magnetization 1.6153193 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.072022 electrons x Angstroem Tr[quadrupol] -14410.759400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000152 eV added-field ion interaction -3.433266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70783E-01 rms(broyden)= 0.70781E-01 rms(prec ) = 0.73207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 21.7716 3.6588 2.4742 2.4742 2.5524 2.5524 1.3707 1.3707 1.2141 1.2141 0.8514 0.8514 0.6507 0.6507 0.7806 0.7806 0.5564 0.5564 0.5240 0.5240 0.4049 0.4049 0.3754 0.1253 0.3380 0.3021 0.3021 0.2748 0.2615 0.2481 0.2367 0.2388 0.1966 0.1886 0.1886 0.1737 0.1679 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.21878432 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400098.28364536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04319804 PAW double counting = 62428.75277198 -60807.77474183 entropy T*S EENTRO = 0.00237806 eigenvalues EBANDS = -2500.48135492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09567494 eV energy without entropy = -417.09805300 energy(sigma->0) = -417.09646763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10817 total energy-change (2. order) :-0.5329193E-01 (-0.3334615E-03) number of electron 674.0000007 magnetization 1.5889631 augmentation part 200.2177912 magnetization 1.2923967 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.017608 electrons x Angstroem Tr[quadrupol] -14409.775670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.839364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68133E-01 rms(broyden)= 0.68132E-01 rms(prec ) = 0.76216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 21.9017 3.9664 2.4785 2.4785 2.4794 2.4794 1.5931 1.5931 1.2131 1.2131 0.8397 0.8397 0.8326 0.8326 0.6506 0.6506 0.6461 0.5100 0.5100 0.4971 0.4971 0.4051 0.4051 0.1253 0.3532 0.3532 0.3024 0.3024 0.2716 0.2617 0.2482 0.2367 0.2394 0.1966 0.1886 0.1886 0.1737 0.1678 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81282893 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400077.15748766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92234760 PAW double counting = 62436.61336759 -60815.70507844 entropy T*S EENTRO = 0.00200969 eigenvalues EBANDS = -2524.06388936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14896687 eV energy without entropy = -417.15097656 energy(sigma->0) = -417.14963677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10967 total energy-change (2. order) : 0.1619369E-01 (-0.3253611E-03) number of electron 674.0000007 magnetization 1.0490217 augmentation part 200.2291640 magnetization 0.8027318 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.037602 electrons x Angstroem Tr[quadrupol] -14408.938857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 1.007133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51602E-01 rms(broyden)= 0.51601E-01 rms(prec ) = 0.54545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3990 22.2298 4.9015 2.4974 2.4974 2.5043 2.2604 2.2604 1.5962 1.2826 1.2826 0.9067 0.9067 0.8652 0.8652 0.6506 0.6506 0.7284 0.5797 0.5797 0.5086 0.5086 0.4050 0.4050 0.3777 0.1253 0.3474 0.3097 0.2984 0.2984 0.2614 0.2645 0.2481 0.2367 0.2390 0.1966 0.1886 0.1886 0.1737 0.1678 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.65929419 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400059.08233167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87776213 PAW double counting = 62444.18930076 -60823.35458111 entropy T*S EENTRO = 0.00200549 eigenvalues EBANDS = -2543.85115774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13277318 eV energy without entropy = -417.13477867 energy(sigma->0) = -417.13344168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11873 total energy-change (2. order) :-0.7315912E-01 (-0.6064643E-03) number of electron 674.0000007 magnetization 0.7305050 augmentation part 200.2400954 magnetization 0.5691201 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.092225 electrons x Angstroem Tr[quadrupol] -14407.623988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000249 eV added-field ion interaction 2.195010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42977E-01 rms(broyden)= 0.42976E-01 rms(prec ) = 0.46452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4144 22.4275 5.7601 2.5036 2.5036 2.7803 2.2857 2.2857 1.4989 1.3117 1.3117 0.9149 0.9149 0.8730 0.8730 0.8868 0.6506 0.6506 0.5771 0.5771 0.5092 0.5092 0.5311 0.4050 0.4050 0.3741 0.1253 0.3442 0.3034 0.3034 0.2772 0.2616 0.2522 0.2481 0.2368 0.2389 0.1966 0.1886 0.1886 0.1737 0.1678 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.84696314 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400032.58840001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74117385 PAW double counting = 62453.79656834 -60833.02624824 entropy T*S EENTRO = 0.00144819 eigenvalues EBANDS = -2571.40437236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20593231 eV energy without entropy = -417.20738050 energy(sigma->0) = -417.20641504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11398 total energy-change (2. order) :-0.7410003E-01 (-0.3834028E-03) number of electron 674.0000007 magnetization 0.3499248 augmentation part 200.2411756 magnetization 0.2408962 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.120900 electrons x Angstroem Tr[quadrupol] -14407.029311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction 8.288314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35236E-01 rms(broyden)= 0.35236E-01 rms(prec ) = 0.38518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4391 22.6299 6.8177 2.8148 2.5041 2.5041 2.3621 2.3621 1.3195 1.3195 1.3902 1.3902 0.9766 0.9766 0.8537 0.8537 0.6506 0.6506 0.6386 0.6386 0.5529 0.5084 0.5084 0.4050 0.4050 0.3951 0.1253 0.3522 0.3428 0.3020 0.3020 0.2752 0.2617 0.2482 0.2467 0.2368 0.2389 0.1966 0.1886 0.1886 0.1737 0.1678 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.94008881 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400018.35517481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65234909 PAW double counting = 62458.74705465 -60837.98371831 entropy T*S EENTRO = 0.00127652 eigenvalues EBANDS = -2591.70884306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28003234 eV energy without entropy = -417.28130886 energy(sigma->0) = -417.28045785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11703 total energy-change (2. order) :-0.8582019E-01 (-0.4923557E-03) number of electron 674.0000007 magnetization 0.1760128 augmentation part 200.2348152 magnetization 0.1395658 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.134583 electrons x Angstroem Tr[quadrupol] -14406.620806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000530 eV added-field ion interaction 6.415524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24027E-01 rms(broyden)= 0.24026E-01 rms(prec ) = 0.28194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4407 22.7012 7.0584 2.5036 2.5036 2.7541 2.3897 2.3897 1.8601 1.5416 1.2987 1.2987 0.9915 0.9915 0.8560 0.8560 0.6506 0.6506 0.6875 0.6875 0.5408 0.5408 0.5087 0.5087 0.4050 0.4050 0.1253 0.3796 0.3425 0.3341 0.3020 0.3020 0.2739 0.2617 0.2480 0.2458 0.2368 0.2387 0.1966 0.1886 0.1886 0.1737 0.1678 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.06719629 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400013.09418039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58871764 PAW double counting = 62458.38857426 -60837.57906930 entropy T*S EENTRO = 0.00134606 eigenvalues EBANDS = -2595.16537186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36585253 eV energy without entropy = -417.36719859 energy(sigma->0) = -417.36630122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11251 total energy-change (2. order) :-0.4462437E-01 (-0.2724985E-03) number of electron 674.0000007 magnetization 0.0724166 augmentation part 200.2314876 magnetization 0.0717252 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.118260 electrons x Angstroem Tr[quadrupol] -14406.522772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000409 eV added-field ion interaction 4.578886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17666E-01 rms(broyden)= 0.17665E-01 rms(prec ) = 0.18852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4561 22.7159 7.7191 2.8510 2.8510 2.5053 2.5053 2.3307 2.3307 1.3993 1.2881 1.2881 1.0040 1.0040 0.8572 0.8572 0.7841 0.7841 0.6506 0.6506 0.5629 0.5629 0.5100 0.5100 0.4050 0.4050 0.4043 0.1253 0.3659 0.3440 0.3090 0.3015 0.3015 0.2738 0.2616 0.2481 0.2368 0.2390 0.2446 0.1966 0.1886 0.1886 0.1737 0.1678 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.23067945 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400013.35499819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56350552 PAW double counting = 62455.82064674 -60834.98781498 entropy T*S EENTRO = 0.00136745 eigenvalues EBANDS = -2593.11079766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41047690 eV energy without entropy = -417.41184435 energy(sigma->0) = -417.41093272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11758 total energy-change (2. order) :-0.4907285E-01 (-0.3129272E-03) number of electron 674.0000007 magnetization 0.1185701 augmentation part 200.2273874 magnetization 0.1408373 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.102031 electrons x Angstroem Tr[quadrupol] -14406.559521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000305 eV added-field ion interaction 7.603598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16123E-01 rms(broyden)= 0.16122E-01 rms(prec ) = 0.17469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4847 22.7906 8.4543 2.4172 2.4172 2.9152 1.9783 1.9783 1.8773 1.1862 1.1862 0.9266 0.9266 0.8629 0.8629 0.5516 0.5516 0.6049 0.6049 0.5586 0.4497 0.4497 0.1256 0.4284 0.3874 0.1653 0.1678 0.1750 0.1879 0.1923 0.1980 0.3436 0.3310 0.3047 0.3047 0.2796 0.2733 0.2389 0.2389 0.2481 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.25549560 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400013.32972218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53435753 PAW double counting = 62454.20212971 -60833.35303921 entropy T*S EENTRO = 0.00142597 eigenvalues EBANDS = -2596.19713195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45954975 eV energy without entropy = -417.46097572 energy(sigma->0) = -417.46002508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10913 total energy-change (2. order) :-0.2268511E-01 (-0.7878272E-04) number of electron 674.0000007 magnetization 0.1015898 augmentation part 200.2222346 magnetization 0.1091806 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.094825 electrons x Angstroem Tr[quadrupol] -14406.518541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction 8.481209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14633E-01 rms(broyden)= 0.14632E-01 rms(prec ) = 0.17906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 22.8567 9.7263 2.9233 2.4227 2.4227 2.0828 2.0828 1.7553 1.2066 1.2066 1.1089 1.1089 0.8409 0.8409 0.6881 0.5550 0.5550 0.5785 0.5785 0.4636 0.4636 0.4220 0.1241 0.4003 0.3836 0.3381 0.3148 0.2995 0.2995 0.1653 0.1678 0.1750 0.1879 0.1921 0.1980 0.2750 0.2639 0.2389 0.2389 0.2483 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.13314873 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400013.21386953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52354457 PAW double counting = 62450.54344423 -60829.64323603 entropy T*S EENTRO = 0.00142070 eigenvalues EBANDS = -2597.25362231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48223487 eV energy without entropy = -417.48365556 energy(sigma->0) = -417.48270843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11155 total energy-change (2. order) :-0.4555018E-01 (-0.7850623E-04) number of electron 674.0000007 magnetization -0.0000472 augmentation part 200.2188284 magnetization -0.0003920 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.090007 electrons x Angstroem Tr[quadrupol] -14406.444410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 8.587377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11676E-01 rms(broyden)= 0.11676E-01 rms(prec ) = 0.14967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5098 23.0783 10.2991 2.9264 2.4114 2.4114 2.2275 2.2275 1.5471 1.5471 1.1901 1.1901 1.0221 0.8415 0.8415 0.7546 0.5901 0.5901 0.5683 0.5683 0.5235 0.5235 0.1262 0.4167 0.4063 0.4063 0.3556 0.1653 0.1678 0.1750 0.1879 0.1923 0.1980 0.3358 0.3058 0.3058 0.2876 0.2744 0.2389 0.2389 0.2556 0.2481 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.23934185 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400012.28508497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47942470 PAW double counting = 62450.39660719 -60829.48835776 entropy T*S EENTRO = 0.00144510 eigenvalues EBANDS = -2598.29809593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52778504 eV energy without entropy = -417.52923015 energy(sigma->0) = -417.52826674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10779 total energy-change (2. order) :-0.3372568E-01 (-0.3195636E-04) number of electron 674.0000007 magnetization -0.0529219 augmentation part 200.2177472 magnetization -0.0414538 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.078930 electrons x Angstroem Tr[quadrupol] -14406.470837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction 7.766059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11437E-01 rms(broyden)= 0.11437E-01 rms(prec ) = 0.16348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5054 23.1213 10.6933 2.9221 2.4091 2.4091 2.3107 2.3107 1.6655 1.6655 1.1897 1.1897 0.8501 0.8501 0.8838 0.8838 0.6081 0.6081 0.5542 0.5542 0.5716 0.5140 0.4512 0.4512 0.4130 0.1312 0.3639 0.3454 0.3318 0.1654 0.1678 0.1753 0.1881 0.1926 0.1984 0.3076 0.3001 0.2880 0.2741 0.2537 0.2484 0.2391 0.2391 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.41807875 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400013.36001630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44813273 PAW double counting = 62449.22081680 -60828.31057197 entropy T*S EENTRO = 0.00140737 eigenvalues EBANDS = -2596.40629288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56151072 eV energy without entropy = -417.56291810 energy(sigma->0) = -417.56197985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9922 total energy-change (2. order) :-0.2468660E-01 (-0.1707428E-04) number of electron 674.0000007 magnetization -0.0388397 augmentation part 200.2178947 magnetization -0.0199367 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.067939 electrons x Angstroem Tr[quadrupol] -14406.519725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction 6.887309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11699E-01 rms(broyden)= 0.11698E-01 rms(prec ) = 0.16779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 23.0474 11.1039 2.4342 2.4342 2.9012 2.4004 2.4004 1.7505 1.7505 1.1921 1.1921 1.0163 1.0163 0.8410 0.8410 0.6781 0.6781 0.5673 0.5673 0.5165 0.5165 0.5120 0.5120 0.4177 0.3998 0.1323 0.3694 0.3386 0.1653 0.1678 0.1751 0.1878 0.1928 0.1987 0.3085 0.2937 0.2937 0.2885 0.2739 0.2391 0.2391 0.2487 0.2487 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.53937673 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400014.78401304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42538379 PAW double counting = 62448.40572299 -60827.50116699 entropy T*S EENTRO = 0.00150094 eigenvalues EBANDS = -2594.09993651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58619732 eV energy without entropy = -417.58769826 energy(sigma->0) = -417.58669763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) :-0.1597232E-01 (-0.1618705E-04) number of electron 674.0000007 magnetization -0.0105027 augmentation part 200.2184389 magnetization 0.0050025 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.057994 electrons x Angstroem Tr[quadrupol] -14406.572490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction 5.879127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92541E-02 rms(broyden)= 0.92540E-02 rms(prec ) = 0.12983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 19.6977 8.2792 2.2684 2.2684 2.5971 2.1266 2.1266 1.5941 1.1713 1.1713 1.1625 0.8870 0.8870 0.7491 0.6684 0.6684 0.5878 0.5878 0.4932 0.4932 0.4987 0.3993 0.1314 0.3765 0.3537 0.1676 0.1654 0.1741 0.1891 0.1974 0.2136 0.3254 0.3123 0.2955 0.2861 0.2711 0.2391 0.2433 0.2457 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.53123114 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400016.59375722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41187996 PAW double counting = 62448.23100085 -60827.33717058 entropy T*S EENTRO = 0.00152184 eigenvalues EBANDS = -2591.27381041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60216965 eV energy without entropy = -417.60369149 energy(sigma->0) = -417.60267693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) : 0.2333963E-02 (-0.9337368E-05) number of electron 674.0000007 magnetization -0.0117293 augmentation part 200.2188487 magnetization -0.0008629 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.053063 electrons x Angstroem Tr[quadrupol] -14406.674642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 5.537622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44423E-02 rms(broyden)= 0.44416E-02 rms(prec ) = 0.48929E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 19.7204 9.5121 2.2819 2.2819 2.6111 2.6111 2.2566 1.7059 1.1645 1.1645 1.1874 0.8895 0.8895 0.7308 0.6710 0.6710 0.6369 0.5585 0.5585 0.4908 0.4908 0.1057 0.4188 0.3978 0.3716 0.3505 0.1653 0.1675 0.1729 0.1885 0.1973 0.2128 0.3196 0.3088 0.2934 0.2802 0.2704 0.2390 0.2436 0.2457 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.18974160 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400018.81878867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41865424 PAW double counting = 62448.61217465 -60827.72895914 entropy T*S EENTRO = 0.00150783 eigenvalues EBANDS = -2588.70110096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59983568 eV energy without entropy = -417.60134352 energy(sigma->0) = -417.60033829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9650 total energy-change (2. order) :-0.1006493E-01 (-0.1226123E-04) number of electron 674.0000007 magnetization -0.0196507 augmentation part 200.2177059 magnetization -0.0128878 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.042633 electrons x Angstroem Tr[quadrupol] -14406.721621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 4.449179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34073E-02 rms(broyden)= 0.34066E-02 rms(prec ) = 0.45124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4224 19.8159 9.9644 2.2923 2.2923 2.7422 2.7422 2.2048 1.7807 1.1646 1.1646 1.1233 0.9274 0.9274 0.7589 0.7358 0.6888 0.6888 0.5657 0.5657 0.5018 0.5018 0.4678 0.1103 0.4031 0.3803 0.3649 0.1653 0.1675 0.1725 0.1883 0.1973 0.2102 0.3191 0.3191 0.3114 0.2938 0.2722 0.2696 0.2389 0.2488 0.2457 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.10132834 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400020.65019603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41142922 PAW double counting = 62447.56175381 -60826.67713054 entropy T*S EENTRO = 0.00152333 eigenvalues EBANDS = -2585.78554352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60990062 eV energy without entropy = -417.61142395 energy(sigma->0) = -417.61040840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8439 total energy-change (2. order) :-0.2155601E-02 (-0.4562777E-05) number of electron 674.0000007 magnetization -0.0090253 augmentation part 200.2175253 magnetization -0.0020979 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.036940 electrons x Angstroem Tr[quadrupol] -14406.719595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 2.973296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25419E-02 rms(broyden)= 0.25416E-02 rms(prec ) = 0.31061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 19.7995 10.3363 2.8505 2.8505 2.2996 2.2996 2.2955 1.8329 1.1526 1.1526 1.1553 1.1553 0.8602 0.8602 0.7343 0.7132 0.7132 0.6078 0.5745 0.5745 0.5068 0.5068 0.1057 0.4063 0.3987 0.3790 0.1653 0.1676 0.1725 0.1891 0.1962 0.2013 0.3484 0.3201 0.3201 0.2972 0.2852 0.2710 0.2686 0.2485 0.2394 0.2449 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.62545837 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400021.75178618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41050402 PAW double counting = 62447.61380894 -60826.73231715 entropy T*S EENTRO = 0.00150082 eigenvalues EBANDS = -2583.20615981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61205622 eV energy without entropy = -417.61355704 energy(sigma->0) = -417.61255649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7943 total energy-change (2. order) :-0.1281664E-02 (-0.3984346E-05) number of electron 674.0000007 magnetization -0.0016815 augmentation part 200.2175376 magnetization 0.0025436 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.032206 electrons x Angstroem Tr[quadrupol] -14406.747428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 2.303986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16753E-02 rms(broyden)= 0.16750E-02 rms(prec ) = 0.18238E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4355 19.9631 10.9152 3.2103 2.2404 2.2404 2.7016 2.4361 1.8264 1.3006 1.3006 1.1858 1.1858 0.8642 0.8642 0.8037 0.7334 0.6926 0.6926 0.5737 0.5737 0.4959 0.4959 0.4707 0.0999 0.4003 0.3832 0.3624 0.1653 0.1676 0.1726 0.1889 0.1966 0.2009 0.3396 0.3205 0.3079 0.2979 0.2818 0.2710 0.2630 0.2485 0.2393 0.2445 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.95615817 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400022.72576276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41074649 PAW double counting = 62447.56224499 -60826.68166134 entropy T*S EENTRO = 0.00152260 eigenvalues EBANDS = -2581.56352080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61333788 eV energy without entropy = -417.61486048 energy(sigma->0) = -417.61384542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7084 total energy-change (2. order) :-0.5732866E-03 (-0.1765514E-05) number of electron 674.0000007 magnetization -0.0000839 augmentation part 200.2175251 magnetization 0.0020336 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.030272 electrons x Angstroem Tr[quadrupol] -14406.768257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 2.165588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13272E-02 rms(broyden)= 0.13269E-02 rms(prec ) = 0.14356E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2780 11.4762 11.4762 3.0890 2.2066 2.2066 2.4870 1.7873 1.7873 1.4576 1.0225 1.0225 0.8770 0.8270 0.8270 0.6395 0.6395 0.6358 0.5243 0.5243 0.0744 0.4782 0.4030 0.3817 0.1676 0.1652 0.1725 0.1883 0.1980 0.3537 0.3422 0.3231 0.3038 0.2864 0.2345 0.2431 0.2431 0.2494 0.2532 0.2747 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.81776350 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400023.20160298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41126306 PAW double counting = 62447.44608098 -60826.56372140 entropy T*S EENTRO = 0.00153424 eigenvalues EBANDS = -2580.95216334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61391117 eV energy without entropy = -417.61544541 energy(sigma->0) = -417.61442258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6311 total energy-change (2. order) :-0.1251133E-03 (-0.5800707E-06) number of electron 674.0000007 magnetization -0.0115263 augmentation part 200.2174440 magnetization -0.0101082 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.030392 electrons x Angstroem Tr[quadrupol] -14406.769683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 2.174210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75610E-03 rms(broyden)= 0.75559E-03 rms(prec ) = 0.82854E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2906 12.0020 11.2715 3.5732 2.2102 2.2102 2.5675 1.8792 1.8792 1.4307 1.0836 0.9270 0.9270 0.9516 0.8858 0.5290 0.5290 0.6328 0.6328 0.6458 0.5957 0.4666 0.0754 0.4033 0.3718 0.3543 0.3451 0.1676 0.1652 0.1725 0.1974 0.1887 0.3220 0.3056 0.2242 0.2807 0.2714 0.2566 0.2430 0.2430 0.2494 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.82638552 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400023.24666711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41176296 PAW double counting = 62447.51570490 -60826.63144637 entropy T*S EENTRO = 0.00151816 eigenvalues EBANDS = -2580.91822912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61403628 eV energy without entropy = -417.61555444 energy(sigma->0) = -417.61454233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6072 total energy-change (2. order) :-0.3713637E-03 (-0.6602214E-06) number of electron 674.0000007 magnetization -0.0083833 augmentation part 200.2176586 magnetization -0.0049779 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.028451 electrons x Angstroem Tr[quadrupol] -14406.790403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 2.035315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87489E-03 rms(broyden)= 0.87445E-03 rms(prec ) = 0.95931E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 11.9499 11.4049 3.8388 2.2149 2.2149 2.6247 2.0092 1.8695 1.4426 1.0296 1.0296 1.1112 1.0389 0.7597 0.7597 0.6294 0.6294 0.6300 0.5221 0.5221 0.0755 0.4785 0.4477 0.4057 0.3670 0.3493 0.3493 0.3220 0.1676 0.1652 0.1724 0.1974 0.1886 0.3057 0.2188 0.2807 0.2712 0.2564 0.2493 0.2429 0.2429 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.68749325 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400023.62006795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41151024 PAW double counting = 62447.39500773 -60826.51040275 entropy T*S EENTRO = 0.00152294 eigenvalues EBANDS = -2580.40640588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61440765 eV energy without entropy = -417.61593059 energy(sigma->0) = -417.61491529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4484 total energy-change (2. order) :-0.1791665E-03 (-0.2890865E-06) number of electron 674.0000007 magnetization -0.0064968 augmentation part 200.2176639 magnetization -0.0037722 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.027248 electrons x Angstroem Tr[quadrupol] -14406.803775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 1.949298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66881E-03 rms(broyden)= 0.66826E-03 rms(prec ) = 0.78046E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2916 12.2046 11.2737 4.1150 2.2247 2.2247 2.6031 2.1621 1.9177 1.3565 1.3209 1.0671 1.0671 0.9399 0.8461 0.8461 0.5225 0.5225 0.6431 0.6431 0.5797 0.5797 0.0739 0.4558 0.4029 0.3730 0.3612 0.1652 0.1676 0.1724 0.1974 0.1886 0.3471 0.3375 0.3205 0.3059 0.2183 0.2806 0.2711 0.2564 0.2496 0.2429 0.2429 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.60147879 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400023.90008814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41178867 PAW double counting = 62447.45210082 -60826.56792888 entropy T*S EENTRO = 0.00152194 eigenvalues EBANDS = -2580.04039479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61458681 eV energy without entropy = -417.61610875 energy(sigma->0) = -417.61509413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4318 total energy-change (2. order) :-0.1316620E-03 (-0.1949370E-06) number of electron 674.0000007 magnetization -0.0038124 augmentation part 200.2176090 magnetization -0.0016749 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.026369 electrons x Angstroem Tr[quadrupol] -14406.814080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 1.886426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49145E-03 rms(broyden)= 0.49070E-03 rms(prec ) = 0.59050E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2946 12.6732 11.1041 4.3876 2.2221 2.2221 2.4726 2.2409 1.9054 1.4839 1.4839 1.0989 1.0989 0.9290 0.9290 0.7700 0.7700 0.6269 0.5740 0.5740 0.5144 0.5144 0.4902 0.4902 0.0778 0.4066 0.3664 0.3481 0.3481 0.1652 0.1677 0.1728 0.1972 0.1883 0.3197 0.3175 0.3055 0.2164 0.2796 0.2705 0.2562 0.2495 0.2430 0.2430 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.53860779 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400024.12435588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41209202 PAW double counting = 62447.46786470 -60826.58363840 entropy T*S EENTRO = 0.00152198 eigenvalues EBANDS = -2579.75374546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61471847 eV energy without entropy = -417.61624046 energy(sigma->0) = -417.61522580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4628 total energy-change (2. order) :-0.7521295E-04 (-0.1794814E-06) number of electron 674.0000007 magnetization -0.0011271 augmentation part 200.2176171 magnetization 0.0001658 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.026017 electrons x Angstroem Tr[quadrupol] -14406.803306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 1.550718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32425E-03 rms(broyden)= 0.32312E-03 rms(prec ) = 0.41628E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2028 10.4661 8.3129 4.4109 2.4324 2.4324 1.9290 1.2581 1.2581 1.5603 1.3190 1.0360 0.9135 0.8274 0.8274 0.8171 0.6119 0.6119 0.5953 0.4876 0.4876 0.5432 0.0791 0.4134 0.3990 0.1652 0.1671 0.1846 0.1928 0.3565 0.3408 0.3261 0.2096 0.3062 0.2932 0.2829 0.2716 0.2547 0.2429 0.2429 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.20290059 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400024.24072879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41224783 PAW double counting = 62447.43453220 -60826.54972568 entropy T*S EENTRO = 0.00152177 eigenvalues EBANDS = -2579.30247637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61479369 eV energy without entropy = -417.61631546 energy(sigma->0) = -417.61530094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4010 total energy-change (2. order) :-0.5170765E-04 (-0.1256590E-06) number of electron 674.0000007 magnetization -0.0009851 augmentation part 200.2175877 magnetization -0.0003086 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.025696 electrons x Angstroem Tr[quadrupol] -14406.806625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.454904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20179E-03 rms(broyden)= 0.19995E-03 rms(prec ) = 0.25164E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2048 10.7103 8.1557 4.4023 2.5695 2.5695 1.9359 1.7459 1.2585 1.2585 1.3765 1.0166 0.9394 0.8574 0.8574 0.8428 0.0762 0.6586 0.6586 0.6327 0.4801 0.4801 0.5391 0.5391 0.4023 0.3800 0.1652 0.1672 0.1847 0.1925 0.3523 0.2094 0.3233 0.3233 0.3063 0.2863 0.2822 0.2715 0.2432 0.2432 0.2462 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10708752 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400024.39454718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41259104 PAW double counting = 62447.47128645 -60826.58634191 entropy T*S EENTRO = 0.00152179 eigenvalues EBANDS = -2579.05337787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61484540 eV energy without entropy = -417.61636718 energy(sigma->0) = -417.61535266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2978 total energy-change (2. order) :-0.3949711E-04 (-0.4796668E-07) number of electron 674.0000007 magnetization -0.0024837 augmentation part 200.2175829 magnetization -0.0019534 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.025604 electrons x Angstroem Tr[quadrupol] -14406.807994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.449698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13657E-03 rms(broyden)= 0.13389E-03 rms(prec ) = 0.15308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2108 10.8420 7.8895 4.6673 2.7899 2.7899 2.0387 1.8266 1.2704 1.2704 1.4640 1.0949 1.0561 0.8285 0.8285 0.8288 0.7818 0.5999 0.5999 0.5917 0.5917 0.4723 0.4723 0.0758 0.4029 0.3926 0.1652 0.1672 0.1847 0.1925 0.3537 0.2068 0.3373 0.3238 0.3174 0.3119 0.2870 0.2807 0.2718 0.2536 0.2430 0.2430 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10188077 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400024.42101576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41259695 PAW double counting = 62447.48168031 -60826.59669317 entropy T*S EENTRO = 0.00152317 eigenvalues EBANDS = -2579.02179194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61488489 eV energy without entropy = -417.61640807 energy(sigma->0) = -417.61539262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.3758084E-04 (-0.5019887E-07) number of electron 674.0000007 magnetization -0.0010934 augmentation part 200.2176029 magnetization -0.0003465 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.025321 electrons x Angstroem Tr[quadrupol] -14406.818882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.584811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19138E-03 rms(broyden)= 0.18948E-03 rms(prec ) = 0.22879E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2189 10.7894 8.3431 4.9323 2.9348 2.9348 1.9933 1.7509 1.2491 1.2491 1.5791 1.2037 0.9639 0.9639 0.8250 0.8250 0.7542 0.6706 0.6706 0.4814 0.4814 0.6205 0.5681 0.0737 0.4805 0.4073 0.3722 0.1652 0.1673 0.1830 0.1924 0.3497 0.2046 0.3330 0.3090 0.3181 0.2861 0.2835 0.2719 0.2392 0.2538 0.2517 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23699425 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400024.47417393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41256588 PAW double counting = 62447.47222091 -60826.58730172 entropy T*S EENTRO = 0.00152137 eigenvalues EBANDS = -2579.10368401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61492247 eV energy without entropy = -417.61644385 energy(sigma->0) = -417.61542960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2743 total energy-change (2. order) :-0.6604241E-05 (-0.2606591E-07) number of electron 674.0000007 magnetization -0.0010934 augmentation part 200.2176029 magnetization -0.0003465 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.025188 electrons x Angstroem Tr[quadrupol] -14406.824625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.651616 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.30379965 Ewald energy TEWEN = 350152.47630146 -Hartree energ DENC = -400024.51566952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41263179 PAW double counting = 62447.47932543 -60826.59442187 entropy T*S EENTRO = 0.00152304 eigenvalues EBANDS = -2579.12905237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61492908 eV energy without entropy = -417.61645212 energy(sigma->0) = -417.61543676 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9223 2 -73.9185 3 -73.9249 4 -73.9142 5 -73.9248 6 -73.9011 7 -73.9194 8 -73.9242 9 -73.8993 10 -73.9169 11 -73.9154 12 -73.9161 13 -73.9023 14 -73.9110 15 -73.9186 16 -73.9079 17 -74.4272 18 -74.4239 19 -74.4315 20 -74.4166 21 -74.4233 22 -74.4197 23 -74.4236 24 -74.4010 25 -74.4306 26 -74.4354 27 -74.4165 28 -74.4031 29 -74.4424 30 -74.4313 31 -74.3981 32 -74.4367 33 -74.4119 34 -74.3922 35 -74.4300 36 -74.4087 37 -74.4005 38 -74.4091 39 -74.4095 40 -74.4030 41 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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) -37.65073 E6 (eV) : -19.8975 E8 (eV) : -17.7532 % E8 : 47.15 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65220 1353.65220 1353.65220 Ewald 385804.58593385025.41257************ -280.15246 236.13168 151.27937 Hartree395967.31171395342.34109************ -126.03873 164.91960 177.96628 E(xc) -2991.47129 -2992.09501 -3011.22958 -0.55980 0.23943 -0.18237 Local ************************799773.39284 376.98701 -395.39886 -337.03356 n-local 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of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.900E+00 0.443E+00 0.287E+04 0.901E+00 -.425E+00 -.287E+04 -.323E-02 -.153E-01 -.108E+01 -.270E-03 -.163E-03 -.997E-03 -.137E+00 -.106E+01 0.287E+04 0.138E+00 0.106E+01 -.287E+04 -.614E-03 -.553E-02 -.108E+01 0.208E-03 -.120E-02 -.202E-02 -.458E+00 -.252E+00 0.287E+04 0.453E+00 0.261E+00 -.287E+04 0.577E-02 -.807E-02 -.110E+01 0.101E-02 0.529E-04 -.139E-02 -.481E+00 -.132E+01 0.287E+04 0.471E+00 0.132E+01 -.287E+04 0.102E-01 -.238E-02 -.115E+01 0.624E-03 -.473E-03 -.226E-02 -.826E+00 0.384E+00 0.286E+04 0.819E+00 -.405E+00 -.286E+04 0.129E-02 0.174E-01 -.111E+01 -.631E-03 0.903E-03 -.147E-02 -.183E+01 -.874E+00 0.287E+04 0.175E+01 0.837E+00 -.286E+04 0.636E-01 0.324E-01 -.114E+01 0.155E-03 0.631E-03 -.217E-02 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-.239E+01 -.689E-05 -.192E-03 0.133E-02 ----------------------------------------------------------------------------------------------- -.295E+02 0.838E+01 0.251E+02 0.540E-12 0.853E-13 -.180E-10 0.295E+02 -.838E+01 -.249E+02 -.945E-04 0.261E-03 -.224E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.06384 6.39208 29.05120 -0.002656 0.002532 -0.111612 9.67874 8.79123 29.04924 0.000938 -0.003913 -0.107345 8.29370 6.39243 29.05042 0.001778 0.001497 -0.116943 6.90689 8.79296 29.04672 -0.000124 0.000508 -0.127564 12.45065 3.99088 0.00438 -0.005625 -0.002538 -0.107237 11.06480 1.59169 29.05089 -0.012937 -0.004240 -0.127264 9.67935 3.99059 29.04895 -0.001301 -0.002210 -0.127677 2.75006 1.59191 0.00579 -0.005070 -0.001908 -0.107579 15.22103 8.79304 29.04666 -0.000526 0.013398 -0.122097 13.83505 6.39149 29.05239 -0.002142 0.009352 -0.110384 12.45006 8.79164 29.04864 -0.000062 0.001211 -0.124368 5.52037 6.39220 29.04949 0.003144 0.005863 -0.113673 8.29335 1.58967 29.05005 0.011208 -0.003799 -0.127460 6.90672 3.99015 29.04923 0.007323 -0.001109 -0.107818 5.52035 1.58992 0.00320 0.006560 -0.004455 -0.110089 4.13400 3.99026 0.00445 0.000571 -0.000285 -0.123521 12.45062 7.18973 2.27877 -0.004511 -0.012576 0.115450 11.06646 4.79043 2.27969 0.006549 0.008898 0.106376 9.67997 7.19034 2.28060 0.000864 -0.002652 0.131549 13.83902 4.78924 2.28862 0.032451 -0.024164 0.181596 11.06458 9.59044 2.27960 -0.012484 -0.002895 0.113132 4.13736 2.39266 2.29307 -0.014277 0.033011 0.162706 8.29545 9.59241 2.27783 0.012473 -0.000168 0.106521 12.45847 2.39360 2.28874 0.046593 0.024648 0.145333 8.29396 4.78940 2.27368 0.009175 0.015605 0.097304 6.90802 7.19204 2.27330 0.011689 0.002112 0.103575 5.52138 4.78988 2.27880 -0.037693 -0.016500 0.156437 15.22199 7.18961 2.27448 0.001500 -0.039600 0.126716 9.68136 2.39050 2.27864 0.012495 -0.017599 0.105673 13.83640 9.59240 2.27790 0.013663 0.011286 0.103290 6.90460 2.39091 2.27902 -0.034580 0.011349 0.119311 16.61015 9.59503 2.27425 -0.002332 0.010325 0.099997 5.51253 3.19108 4.55411 -0.021328 -0.004481 -0.033375 4.13773 5.58486 4.55254 -0.000024 0.003790 -0.025131 2.76542 3.19495 4.58117 0.013674 0.012012 0.000040 12.45023 5.58684 4.54294 0.002449 0.000659 0.000826 6.91051 0.78863 4.53697 0.002519 0.008020 -0.002698 11.06878 7.98732 4.53871 0.004743 0.007895 -0.005614 4.13571 0.78289 4.54402 0.001500 0.009485 0.000900 13.84134 7.99151 4.53013 0.002462 0.002269 0.002069 9.68171 5.58285 4.53905 0.004546 0.001692 -0.015108 8.29903 3.18014 4.52402 -0.004502 0.008994 0.011467 6.91370 5.59422 4.52379 -0.005198 -0.004356 0.007449 11.07309 3.18323 4.53647 -0.004596 0.005961 0.003284 8.29344 7.99092 4.53460 0.000145 0.005884 -0.005665 1.36716 0.79187 4.53762 -0.004148 0.003457 -0.003758 5.52077 7.99769 4.52157 -0.004906 -0.001140 0.004021 9.68315 0.78851 4.54146 -0.000207 0.004072 -0.004451 6.91974 3.98226 6.78108 0.022458 -0.001189 -0.082169 5.52644 1.56281 6.83653 -0.001258 0.025549 -0.003573 4.12011 3.98747 6.90488 0.018200 -0.013242 -0.037513 8.29827 1.57746 6.84755 -0.005271 0.026850 -0.006077 5.53437 6.41107 6.80927 0.003882 -0.018102 0.011949 15.22517 8.78869 6.83968 -0.000139 0.008673 -0.017923 13.82508 6.40395 6.83099 -0.000135 -0.000383 -0.003831 12.45342 8.78362 6.84086 0.000260 0.004612 -0.015296 2.74435 1.56529 6.84832 0.001504 0.009591 -0.003841 12.43116 3.98566 6.84807 0.006579 0.002481 -0.011292 11.06650 1.58144 6.84542 -0.012048 0.003613 -0.014148 9.68853 3.98188 6.83797 -0.044450 0.011735 0.007926 9.68194 8.77923 6.84352 -0.003660 0.004072 -0.017252 8.30519 6.39069 6.84085 -0.028585 -0.029757 0.016989 6.91154 8.78563 6.83664 -0.003840 -0.001360 -0.017541 11.06398 6.38541 6.84532 -0.003925 0.007208 -0.017241 7.52253 3.46070 9.38964 0.235792 -0.368165 -0.142864 7.44174 4.98235 9.17942 0.518297 0.802616 -0.493569 5.25433 4.27104 9.35124 0.164482 -0.008697 -0.004609 3.98604 5.18983 9.28127 -0.232385 0.690712 0.094979 6.97399 4.24017 9.58227 -0.857940 -0.400144 0.094545 4.27627 4.27536 9.18931 -0.078266 -0.821917 -0.170248 8.62059 4.36403 11.74300 1.102080 0.508105 0.132648 6.53060 5.59526 12.23860 -1.658303 3.987211 0.685073 7.20408 4.41880 11.95710 0.826887 -4.505266 -0.021711 ----------------------------------------------------------------------------------- total drift: 0.000117 0.000202 -0.001163 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.2656551762 eV energy without entropy= -455.2671782174 energy(sigma->0) = -455.26616286 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.794 3 0.376 0.216 7.203 7.794 4 0.376 0.215 7.204 7.795 5 0.376 0.216 7.202 7.794 6 0.376 0.215 7.205 7.796 7 0.376 0.216 7.203 7.794 8 0.376 0.216 7.202 7.795 9 0.375 0.215 7.205 7.795 10 0.376 0.216 7.203 7.794 11 0.375 0.215 7.204 7.794 12 0.375 0.215 7.203 7.794 13 0.375 0.215 7.205 7.795 14 0.376 0.215 7.204 7.794 15 0.376 0.216 7.203 7.794 16 0.377 0.216 7.203 7.795 17 0.366 0.275 7.198 7.838 18 0.366 0.275 7.198 7.839 19 0.366 0.275 7.197 7.838 20 0.365 0.273 7.198 7.837 21 0.366 0.274 7.198 7.838 22 0.366 0.274 7.198 7.837 23 0.366 0.275 7.198 7.839 24 0.365 0.274 7.201 7.840 25 0.366 0.275 7.198 7.839 26 0.367 0.275 7.197 7.839 27 0.366 0.274 7.198 7.838 28 0.365 0.274 7.201 7.840 29 0.367 0.275 7.196 7.838 30 0.366 0.274 7.197 7.837 31 0.365 0.274 7.201 7.841 32 0.366 0.275 7.196 7.837 33 0.366 0.274 7.196 7.835 34 0.365 0.272 7.198 7.834 35 0.365 0.273 7.192 7.830 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.272 7.199 7.837 41 0.365 0.272 7.198 7.834 42 0.366 0.274 7.197 7.837 43 0.366 0.274 7.198 7.838 44 0.366 0.273 7.198 7.836 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 0.374 0.223 7.216 7.813 50 0.374 0.212 7.210 7.797 51 0.353 0.231 7.176 7.759 52 0.376 0.215 7.205 7.796 53 0.376 0.216 7.214 7.806 54 0.376 0.215 7.201 7.792 55 0.377 0.216 7.210 7.802 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.207 7.793 58 0.375 0.213 7.207 7.795 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.203 7.796 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.205 7.801 63 0.376 0.217 7.199 7.792 64 0.376 0.216 7.200 7.792 65 1.166 0.636 0.359 2.161 66 1.176 0.662 0.367 2.205 67 1.148 0.695 0.343 2.187 68 1.188 0.649 0.363 2.200 69 0.147 0.645 0.000 0.792 70 0.147 0.641 0.000 0.788 71 0.154 0.627 0.000 0.782 72 0.154 0.634 0.000 0.788 73 0.519 0.710 0.134 1.362 -------------------------------------------------- tot 29.50 21.57 462.41 513.48 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): 5967.161 User time (sec): 4844.978 System time (sec): 1122.183 Elapsed time (sec): 5969.985 Maximum memory used (kb): 217056. Average memory used (kb): N/A Minor page faults: 161297 Major page faults: 0 Voluntary context switches: 3277