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 2024.09.25 20:33:49 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.666 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.81 2 0.416 0.916 0.999- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.416 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.80 26 2.80 19 2.81 4 0.166 0.917 0.999- 12 2.77 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 32 2.81 26 2.81 23 2.81 5 0.916 0.416 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.80 24 2.81 20 2.82 6 0.916 0.166 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.80 32 2.80 24 2.82 7 0.666 0.416 0.999- 14 2.77 6 2.77 5 2.77 13 2.77 1 2.77 3 2.77 25 2.80 29 2.81 18 2.81 8 0.166 0.167 0.999- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.80 24 2.80 22 2.81 9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.80 32 2.80 28 2.81 10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.80 28 2.80 20 2.82 11 0.666 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.81 21 2.81 17 2.81 12 0.166 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.80 28 2.80 27 2.81 13 0.667 0.166 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.81 31 2.81 14 0.417 0.416 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80 27 2.81 15 0.417 0.166 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.80 22 2.82 16 0.166 0.417 0.999- 8 2.77 5 2.77 15 2.77 10 2.77 12 2.77 14 2.77 27 2.81 20 2.81 22 2.81 17 0.750 0.750 0.079- 38 2.75 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78 30 2.78 10 2.80 1 2.80 11 2.81 18 0.750 0.500 0.079- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.78 5 2.80 1 2.80 7 2.81 19 0.500 0.750 0.079- 45 2.75 38 2.75 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.81 3 2.81 2 2.81 20 0.001 0.499 0.079- 36 2.75 34 2.76 22 2.76 24 2.76 27 2.76 28 2.77 35 2.77 18 2.78 17 2.78 16 2.81 5 2.82 10 2.82 21 0.500 1.000 0.079- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78 22 2.78 15 2.80 2 2.80 11 2.81 22 0.249 0.250 0.079- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 35 2.76 31 2.77 23 2.77 21 2.78 16 2.81 8 2.81 15 2.82 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 8 2.80 2 2.80 4 2.81 24 0.000 0.250 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 35 2.78 32 2.78 29 2.78 8 2.80 5 2.81 6 2.82 25 0.500 0.500 0.078- 43 2.75 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78 27 2.78 14 2.80 3 2.80 7 2.80 26 0.250 0.750 0.078- 47 2.75 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.80 12 2.80 4 2.81 27 0.249 0.499 0.079- 43 2.75 20 2.76 34 2.76 33 2.76 22 2.76 28 2.76 31 2.77 25 2.78 26 2.78 16 2.81 14 2.81 12 2.81 28 0.000 0.749 0.079- 40 2.75 47 2.75 27 2.76 20 2.77 17 2.77 26 2.77 34 2.77 30 2.78 32 2.78 10 2.80 12 2.80 9 2.81 29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.76 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78 31 2.78 6 2.80 13 2.81 7 2.81 30 0.750 1.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78 28 2.78 9 2.80 13 2.80 11 2.81 31 0.499 0.250 0.079- 42 2.75 37 2.76 27 2.77 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.80 9 2.80 4 2.81 33 0.332 0.333 0.156- 35 2.75 22 2.75 34 2.76 27 2.76 49 2.77 31 2.77 39 2.77 37 2.78 43 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.157- 35 2.75 33 2.76 20 2.76 27 2.76 36 2.77 43 2.77 28 2.77 40 2.78 47 2.78 53 2.78 55 2.79 51 2.83 35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.76 20 2.77 36 2.77 39 2.77 24 2.78 44 2.78 46 2.78 58 2.78 57 2.79 51 2.80 36 0.833 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.78 56 2.81 52 2.81 38 0.584 0.833 0.156- 17 2.75 19 2.75 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 22 2.76 23 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.79 57 2.79 61 2.80 40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.78 34 2.78 55 2.80 56 2.80 54 2.80 41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.80 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 48 2.76 37 2.76 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 27 2.75 25 2.75 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.78 33 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.80 59 2.81 45 0.333 0.833 0.156- 19 2.75 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.79 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.75 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.156- 28 2.75 26 2.75 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.79 54 2.80 63 2.80 48 0.834 0.083 0.156- 32 2.76 30 2.76 29 2.76 42 2.76 47 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.79 54 2.80 52 2.80 49 0.420 0.415 0.233- 66 2.62 60 2.75 42 2.76 52 2.76 62 2.76 33 2.77 43 2.77 53 2.80 50 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.167 0.415 0.237- 68 2.65 67 2.70 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.80 33 2.82 34 2.83 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.167 0.667 0.234- 63 2.75 62 2.76 54 2.76 34 2.78 43 2.79 47 2.79 55 2.79 49 2.80 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.80 40 2.80 56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79 58 2.80 58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 64 2.77 59 2.77 62 2.77 52 2.77 41 2.80 44 2.80 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.80 62 0.418 0.665 0.235- 61 2.76 53 2.76 64 2.76 49 2.76 60 2.77 63 2.77 41 2.81 43 2.81 45 2.81 63 0.167 0.915 0.235- 53 2.75 57 2.75 61 2.77 54 2.77 62 2.77 59 2.77 45 2.79 47 2.80 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.480 0.353 0.329- 69 0.99 66 1.59 67 2.24 66 0.399 0.514 0.317- 69 1.00 65 1.59 67 2.24 49 2.62 67 0.251 0.433 0.323- 70 1.01 68 1.58 69 1.60 66 2.24 65 2.24 51 2.70 68 0.086 0.516 0.321- 70 0.97 67 1.58 51 2.65 69 0.389 0.440 0.333- 65 0.99 66 1.00 67 1.60 70 0.167 0.425 0.314- 68 0.97 67 1.01 71 0.533 0.468 0.405- 72 0.287 0.596 0.427- 73 0.409 0.463 0.417- 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 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666308340 0.666607670 0.999275410 0.416460700 0.916453040 0.999264440 0.416451100 0.666612930 0.999268440 0.166378700 0.916583780 0.999124840 0.916372140 0.416477010 0.999351870 0.916256930 0.166478030 0.999151790 0.666446990 0.416471400 0.999145020 0.166340910 0.166541000 0.999341310 0.916260880 0.916784230 0.999160770 0.916289550 0.666678960 0.999319280 0.666410430 0.916570580 0.999160830 0.166367540 0.666666930 0.999297470 0.666648930 0.166436080 0.999149100 0.416534900 0.416498990 0.999302500 0.416537820 0.166440990 0.999331580 0.166383370 0.416528150 0.999261930 0.749887440 0.749531870 0.078538190 0.749916980 0.499909150 0.078508280 0.499871220 0.749732400 0.078714630 0.000501310 0.499343510 0.079032450 0.499639720 0.999750170 0.078525130 0.249320530 0.250360140 0.078968170 0.249987260 0.999865800 0.078468800 0.000454490 0.250348230 0.078801680 0.499801510 0.499976050 0.078437660 0.249927030 0.749837760 0.078464970 0.249457900 0.499477870 0.078813030 0.000189530 0.748985520 0.078592210 0.750180860 0.249549580 0.078496260 0.749859350 0.999976890 0.078488170 0.499014090 0.250085710 0.078587340 0.999719940 0.000052440 0.078422580 0.332300060 0.332961180 0.156315060 0.083897420 0.582041820 0.156517210 0.084234910 0.333410370 0.156948200 0.833374080 0.582731940 0.155983230 0.583772280 0.082897770 0.155731350 0.583783720 0.832741260 0.155843510 0.333643620 0.082328570 0.155916750 0.833762620 0.832835940 0.155672670 0.583719930 0.582286100 0.155934710 0.584245190 0.332017290 0.155482750 0.333540240 0.583118850 0.155690190 0.833941230 0.332416020 0.155747700 0.333305510 0.832745170 0.155872460 0.083215920 0.082987410 0.155706900 0.082959100 0.833151100 0.155568030 0.833604110 0.082705540 0.156038220 0.419519310 0.415135980 0.233304930 0.419115040 0.163207000 0.234640750 0.167437970 0.414648490 0.236744740 0.667786710 0.165086940 0.235272460 0.167400610 0.667232560 0.234486340 0.917219470 0.915650230 0.234975570 0.915556430 0.666951100 0.234781860 0.667556230 0.915205050 0.234900240 0.167612360 0.163275730 0.234780340 0.915373830 0.415543860 0.234859270 0.917184360 0.165218760 0.235019470 0.667528560 0.415324250 0.235083260 0.417669610 0.914650900 0.234947900 0.417602830 0.665406320 0.235430200 0.167412340 0.915217950 0.234850310 0.666879200 0.665527040 0.235028680 0.479838510 0.352947660 0.329162150 0.399029610 0.514138720 0.316645910 0.250833970 0.433190910 0.322573000 0.085954730 0.515855110 0.320790860 0.389363650 0.439616880 0.332554180 0.166638320 0.424996770 0.314202600 0.532768780 0.468199540 0.405190050 0.286590450 0.595887560 0.427322360 0.408812980 0.463214940 0.417498890 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 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66630834 0.66660767 0.99927541 0.41646070 0.91645304 0.99926444 0.41645110 0.66661293 0.99926844 0.16637870 0.91658378 0.99912484 0.91637214 0.41647701 0.99935187 0.91625693 0.16647803 0.99915179 0.66644699 0.41647140 0.99914502 0.16634091 0.16654100 0.99934131 0.91626088 0.91678423 0.99916077 0.91628955 0.66667896 0.99931928 0.66641043 0.91657058 0.99916083 0.16636754 0.66666693 0.99929747 0.66664893 0.16643608 0.99914910 0.41653490 0.41649899 0.99930250 0.41653782 0.16644099 0.99933158 0.16638337 0.41652815 0.99926193 0.74988744 0.74953187 0.07853819 0.74991698 0.49990915 0.07850828 0.49987122 0.74973240 0.07871463 0.00050131 0.49934351 0.07903245 0.49963972 0.99975017 0.07852513 0.24932053 0.25036014 0.07896817 0.24998726 0.99986580 0.07846880 0.00045449 0.25034823 0.07880168 0.49980151 0.49997605 0.07843766 0.24992703 0.74983776 0.07846497 0.24945790 0.49947787 0.07881303 0.00018953 0.74898552 0.07859221 0.75018086 0.24954958 0.07849626 0.74985935 0.99997689 0.07848817 0.49901409 0.25008571 0.07858734 0.99971994 0.00005244 0.07842258 0.33230006 0.33296118 0.15631506 0.08389742 0.58204182 0.15651721 0.08423491 0.33341037 0.15694820 0.83337408 0.58273194 0.15598323 0.58377228 0.08289777 0.15573135 0.58378372 0.83274126 0.15584351 0.33364362 0.08232857 0.15591675 0.83376262 0.83283594 0.15567267 0.58371993 0.58228610 0.15593471 0.58424519 0.33201729 0.15548275 0.33354024 0.58311885 0.15569019 0.83394123 0.33241602 0.15574770 0.33330551 0.83274517 0.15587246 0.08321592 0.08298741 0.15570690 0.08295910 0.83315110 0.15556803 0.83360411 0.08270554 0.15603822 0.41951931 0.41513598 0.23330493 0.41911504 0.16320700 0.23464075 0.16743797 0.41464849 0.23674474 0.66778671 0.16508694 0.23527246 0.16740061 0.66723256 0.23448634 0.91721947 0.91565023 0.23497557 0.91555643 0.66695110 0.23478186 0.66755623 0.91520505 0.23490024 0.16761236 0.16327573 0.23478034 0.91537383 0.41554386 0.23485927 0.91718436 0.16521876 0.23501947 0.66752856 0.41532425 0.23508326 0.41766961 0.91465090 0.23494790 0.41760283 0.66540632 0.23543020 0.16741234 0.91521795 0.23485031 0.66687920 0.66552704 0.23502868 0.47983851 0.35294766 0.32916215 0.39902961 0.51413872 0.31664591 0.25083397 0.43319091 0.32257300 0.08595473 0.51585511 0.32079086 0.38936365 0.43961688 0.33255418 0.16663832 0.42499677 0.31420260 0.53276878 0.46819954 0.40519005 0.28659045 0.59588756 0.42732236 0.40881298 0.46321494 0.41749889 position of ions in cartesian coordinates (Angst): 11.08260015 6.40045821 29.03135903 9.69756967 8.79935778 29.03104033 8.31248709 6.40050872 29.03115654 6.92566031 8.80061309 29.02698461 12.46844568 3.99881943 29.03358038 11.08131153 1.59844497 29.02776758 9.69751945 3.99876556 29.02757089 2.76741672 1.59904958 29.03327359 15.24064019 8.80253771 29.02802847 13.85451200 6.40114271 29.03263356 12.46938889 8.80048635 29.02803021 5.54013503 6.40102720 29.03199993 8.31370006 1.59804218 29.02768942 6.92692206 3.99903047 29.03214606 5.54077043 1.59808933 29.03299091 4.15367873 3.99931045 29.03096741 12.46891942 7.19665799 2.28172371 11.08547587 4.79989621 2.28085475 9.69812623 7.19858339 2.28684971 2.77364373 4.79446519 2.29608315 11.08152061 9.59913826 2.28134428 4.15205067 2.40384215 2.29421566 8.31428976 9.60024848 2.27970776 1.39283177 2.40372780 2.28937873 8.31284154 4.80053855 2.27880307 6.92760407 7.19959500 2.27959649 5.53454535 4.79575525 2.28970847 4.15406504 7.19141219 2.28329312 9.70054574 2.39605953 2.28050554 13.85693742 9.60131512 2.28027050 6.91885690 2.40120720 2.28315163 11.08408564 0.00050350 2.27836496 5.52993115 3.19693909 4.54132923 4.15668200 5.58849608 4.54720218 2.78214772 3.20125201 4.55972347 12.46988038 5.59512229 4.53168877 6.93176450 0.79594601 4.52437105 11.08861119 7.99559603 4.52762957 4.15545774 0.79048081 4.52975737 13.86062709 7.99650510 4.52266625 9.69951831 5.59084154 4.53027915 8.31798919 3.18787630 4.51714862 6.93041743 5.59883722 4.52317525 11.08855454 3.19170472 4.52484606 8.31160601 7.99563357 4.52847063 1.38264313 0.79680669 4.52366072 5.53829066 7.99953112 4.51962621 9.70055938 0.79410030 4.53328636 6.95245414 3.98594348 6.77807051 5.55141635 1.56703805 6.81687930 4.15495117 3.98126282 6.87800528 8.31883562 1.58508836 6.83523200 5.55472411 6.40645812 6.81239332 15.24498171 8.79164957 6.82660663 13.84789257 6.40375567 6.82097889 12.47452251 8.78737516 6.82441811 2.76341230 1.56769796 6.82093473 12.45220465 3.98985975 6.82322783 11.08461315 1.58635404 6.82788203 9.70315154 3.98775116 6.82973528 9.70098266 8.78205447 6.82580275 8.31856742 6.38892341 6.83981473 6.92954876 8.78749902 6.82296752 11.08293880 6.39008251 6.82814960 7.27646924 3.38884002 9.56295378 7.27410362 4.93652195 9.19932684 5.18234326 4.15929855 9.37152309 3.81258847 4.95300193 9.31974763 6.75383000 4.22099774 9.66150042 4.20345070 4.08062222 9.12834280 8.50219487 4.49543521 11.77174751 6.48067251 5.72143646 12.41474446 7.10027744 4.44757539 12.12934898 -------------------------------------------------------------------------------------------------------- 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 4758 (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) : 0.4214933E+04 (-0.2538067E+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 247, dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem Tr[quadrupol] -14402.433513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003477 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64871046 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399808.80050178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53574137 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00101025 eigenvalues EBANDS = 2458.66229535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4214.93277931 eV energy without entropy = 4214.93176905 energy(sigma->0) = 4214.93244256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4320954E+04 (-0.3922888E+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 247, dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem Tr[quadrupol] -14402.433513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003477 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64871046 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399808.80050178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53574137 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00342457 eigenvalues EBANDS = -1862.28735886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.02130972 eV energy without entropy = -106.01788516 energy(sigma->0) = -106.02016820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3213579E+03 (-0.3004250E+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 247, dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem Tr[quadrupol] -14402.433513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003477 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64871046 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399808.80050178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53574137 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01431147 eigenvalues EBANDS = -2183.66301561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.37923044 eV energy without entropy = -427.39354191 energy(sigma->0) = -427.38400093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.8454965E+01 (-0.8359336E+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 247, dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem Tr[quadrupol] -14402.433513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003477 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64871046 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399808.80050178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53574137 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01491548 eigenvalues EBANDS = -2192.11858468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.83419550 eV energy without entropy = -435.84911098 energy(sigma->0) = -435.83916732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2871947E+00 (-0.2865156E+00) number of electron 674.0000013 magnetization 69.8783704 augmentation part 188.3672501 magnetization 53.6206076 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000288 electrons x Angstroem Tr[quadrupol] -14402.433513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99946E+01 rms(broyden)= 0.99942E+01 rms(prec ) = 0.10069E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64871046 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399808.80050178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53574137 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01494172 eigenvalues EBANDS = -2192.40580563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.12139020 eV energy without entropy = -436.13633192 energy(sigma->0) = -436.12637077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9709 total energy-change (2. order) : 0.4952915E+02 (-0.1102172E+02) number of electron 674.0000014 magnetization 66.9452019 augmentation part 199.3100042 magnetization 49.6542459 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.700189 electrons x Angstroem Tr[quadrupol] -14387.977454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014343 eV added-field ion interaction 14.733479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70909E+01 rms(broyden)= 0.70903E+01 rms(prec ) = 0.74694E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9529 0.9529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.37132346 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -398949.29996979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.62392928 PAW double counting = 52104.46083174 -50396.44119119 entropy T*S EENTRO = 0.00722134 eigenvalues EBANDS = -2932.34798457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.59223979 eV energy without entropy = -386.59946113 energy(sigma->0) = -386.59464690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10815 total energy-change (2. order) :-0.2888110E+03 (-0.3029579E+02) number of electron 674.0000013 magnetization 65.2510598 augmentation part 184.9473713 magnetization 44.7755812 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -5.275817 electrons x Angstroem Tr[quadrupol] -14409.729152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.814297 eV added-field ion interaction -126.755493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12983E+02 rms(broyden)= 0.12983E+02 rms(prec ) = 0.16922E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6796 1.1577 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1226.08239773 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399871.12220024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.12934100 PAW double counting = 56440.73218374 -54769.35448499 entropy T*S EENTRO = 0.00433790 eigenvalues EBANDS = -2110.90838762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -675.40321253 eV energy without entropy = -675.40755043 energy(sigma->0) = -675.40465849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) : 0.1589852E+03 (-0.1169462E+02) number of electron 674.0000014 magnetization 62.6689691 augmentation part 196.6758428 magnetization 49.9919458 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.307645 electrons x Angstroem Tr[quadrupol] -14410.246962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.320067 eV added-field ion interaction 118.943737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92954E+01 rms(broyden)= 0.92951E+01 rms(prec ) = 0.11016E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6765 1.5001 0.3704 0.1590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1472.27585730 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399528.14675069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.44342851 PAW double counting = 58628.05810009 -56983.13478244 entropy T*S EENTRO = -0.01288236 eigenvalues EBANDS = -2514.93455120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -516.41798083 eV energy without entropy = -516.40509848 energy(sigma->0) = -516.41368671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10278 total energy-change (2. order) : 0.1239517E+03 (-0.6805358E+01) number of electron 674.0000014 magnetization 60.4442783 augmentation part 202.1809842 magnetization 47.8887811 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.549666 electrons x Angstroem Tr[quadrupol] -14386.695053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008839 eV added-field ion interaction 16.486123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45967E+01 rms(broyden)= 0.45966E+01 rms(prec ) = 0.56021E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7305 1.8010 0.5801 0.4110 0.1299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.12947204 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -398897.01722297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.07252853 PAW double counting = 61228.95124445 -59612.16828190 entropy T*S EENTRO = -0.00412540 eigenvalues EBANDS = -2895.46347428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.46625959 eV energy without entropy = -392.46213418 energy(sigma->0) = -392.46488445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.4234315E+01 (-0.3825363E+01) number of electron 674.0000014 magnetization 58.7904102 augmentation part 200.7748677 magnetization 44.2183510 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.182694 electrons x Angstroem Tr[quadrupol] -14397.047870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.040921 eV added-field ion interaction -42.529965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42187E+01 rms(broyden)= 0.42181E+01 rms(prec ) = 0.57140E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7034 1.9758 0.6974 0.3549 0.3549 0.1338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.08130101 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399229.53943411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.87354667 PAW double counting = 61610.19522814 -59986.15452582 entropy T*S EENTRO = -0.01371836 eigenvalues EBANDS = -2508.70794185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.23194438 eV energy without entropy = -388.21822602 energy(sigma->0) = -388.22737159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10318 total energy-change (2. order) :-0.1146577E+02 (-0.2178295E+01) number of electron 674.0000015 magnetization 56.8259986 augmentation part 200.3695434 magnetization 41.9555561 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.943666 electrons x Angstroem Tr[quadrupol] -14406.461932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026052 eV added-field ion interaction 36.750003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50728E+01 rms(broyden)= 0.50724E+01 rms(prec ) = 0.68872E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7022 2.2853 0.8029 0.4057 0.4057 0.1426 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.37613891 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399398.84936948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.62397947 PAW double counting = 62075.55303630 -60453.06750618 entropy T*S EENTRO = 0.00635777 eigenvalues EBANDS = -2430.37395098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.69771424 eV energy without entropy = -399.70407201 energy(sigma->0) = -399.69983349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9904 total energy-change (2. order) : 0.2127131E+02 (-0.7544568E+00) number of electron 674.0000014 magnetization 56.2062449 augmentation part 200.6038450 magnetization 41.8558587 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.079003 electrons x Angstroem Tr[quadrupol] -14399.959143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034060 eV added-field ion interaction 35.581874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30275E+01 rms(broyden)= 0.30274E+01 rms(prec ) = 0.37179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6411 2.0154 0.7366 0.7366 0.3272 0.3272 0.1382 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.20000162 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399291.85381734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.54725817 PAW double counting = 62890.78168790 -61277.63625051 entropy T*S EENTRO = 0.00706984 eigenvalues EBANDS = -2504.50595804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.42640840 eV energy without entropy = -378.43347824 energy(sigma->0) = -378.42876502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9979 total energy-change (2. order) : 0.2618010E+01 (-0.2463008E+00) number of electron 674.0000014 magnetization 55.5923313 augmentation part 200.9564767 magnetization 39.7385064 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.994655 electrons x Angstroem Tr[quadrupol] -14397.869100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028943 eV added-field ion interaction 23.897334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23261E+01 rms(broyden)= 0.23261E+01 rms(prec ) = 0.30171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5902 2.0110 0.6669 0.6669 0.3549 0.3549 0.3479 0.1400 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.52057844 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399246.45315243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.62676733 PAW double counting = 62298.23093442 -60679.30468623 entropy T*S EENTRO = -0.00095677 eigenvalues EBANDS = -2541.46148349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.80839879 eV energy without entropy = -375.80744202 energy(sigma->0) = -375.80807987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) : 0.3961009E+00 (-0.1408007E+00) number of electron 674.0000014 magnetization 54.3485624 augmentation part 200.9827246 magnetization 38.6591805 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.850197 electrons x Angstroem Tr[quadrupol] -14396.054431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021147 eV added-field ion interaction 22.963303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14841E+01 rms(broyden)= 0.14841E+01 rms(prec ) = 0.17585E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5790 2.0540 0.6377 0.6377 0.5666 0.3656 0.3656 0.1391 0.1951 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.59434414 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399210.69222190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.54291704 PAW double counting = 62216.71614620 -60596.69038503 entropy T*S EENTRO = -0.01182306 eigenvalues EBANDS = -2574.90487526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.41229791 eV energy without entropy = -375.40047485 energy(sigma->0) = -375.40835689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10478 total energy-change (2. order) :-0.3290763E+01 (-0.1182417E+00) number of electron 674.0000014 magnetization 52.2939875 augmentation part 201.0169539 magnetization 36.2173542 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.683733 electrons x Angstroem Tr[quadrupol] -14394.153997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013677 eV added-field ion interaction 20.507203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12201E+01 rms(broyden)= 0.12199E+01 rms(prec ) = 0.13646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6064 2.0419 0.6968 0.6968 0.6964 0.6964 0.3475 0.3475 0.1392 0.1907 0.2108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.14571393 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399178.88799775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.32417326 PAW double counting = 62344.28370126 -60725.45183200 entropy T*S EENTRO = -0.00604732 eigenvalues EBANDS = -2603.14437233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.70306100 eV energy without entropy = -378.69701368 energy(sigma->0) = -378.70104523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10751 total energy-change (2. order) :-0.5702154E+01 (-0.1249345E+00) number of electron 674.0000014 magnetization 50.2724959 augmentation part 200.7616872 magnetization 35.3023848 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.576086 electrons x Angstroem Tr[quadrupol] -14394.892666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009709 eV added-field ion interaction 18.997374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16951E+01 rms(broyden)= 0.16951E+01 rms(prec ) = 0.21199E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6212 1.7528 1.1502 0.9260 0.7214 0.7214 0.3407 0.3407 0.3418 0.1393 0.1857 0.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.63985243 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399220.30532741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.59287353 PAW double counting = 62393.70573016 -60774.80269528 entropy T*S EENTRO = -0.01958931 eigenvalues EBANDS = -2563.24965925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.40521517 eV energy without entropy = -384.38562586 energy(sigma->0) = -384.39868540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10657 total energy-change (2. order) :-0.2431014E+01 (-0.9999797E-01) number of electron 674.0000014 magnetization 48.2937911 augmentation part 200.4298072 magnetization 32.8952355 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.362609 electrons x Angstroem Tr[quadrupol] -14397.135390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003847 eV added-field ion interaction 13.039514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14878E+01 rms(broyden)= 0.14878E+01 rms(prec ) = 0.19507E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6437 1.7070 1.7070 0.7078 0.7078 0.8133 0.6280 0.3427 0.3427 0.1392 0.2463 0.1915 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.68785505 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399296.44738948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40780164 PAW double counting = 62252.19177569 -60630.99377997 entropy T*S EENTRO = -0.00667285 eigenvalues EBANDS = -2484.70941896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.83622893 eV energy without entropy = -386.82955608 energy(sigma->0) = -386.83400465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10709 total energy-change (2. order) :-0.2269997E+01 (-0.8143633E-01) number of electron 674.0000014 magnetization 44.9191700 augmentation part 200.2210029 magnetization 29.6806201 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.275382 electrons x Angstroem Tr[quadrupol] -14399.415802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002219 eV added-field ion interaction 8.259546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11317E+01 rms(broyden)= 0.11316E+01 rms(prec ) = 0.14537E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6769 1.9659 1.9659 1.0206 0.6991 0.6991 0.6811 0.3468 0.3468 0.3219 0.1393 0.2360 0.1938 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.90951484 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399355.15397091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.37568310 PAW double counting = 62245.63223638 -60623.99022117 entropy T*S EENTRO = -0.01199113 eigenvalues EBANDS = -2421.90107713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10622608 eV energy without entropy = -389.09423495 energy(sigma->0) = -389.10222904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11516 total energy-change (2. order) :-0.4500086E+01 (-0.1448954E+00) number of electron 674.0000014 magnetization 42.0729507 augmentation part 200.1722158 magnetization 27.8708410 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.191290 electrons x Angstroem Tr[quadrupol] -14401.779668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001071 eV added-field ion interaction 5.166621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70624E+00 rms(broyden)= 0.70621E+00 rms(prec ) = 0.82750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6973 2.1372 2.1372 1.1102 0.7150 0.7150 0.6754 0.4926 0.3489 0.3489 0.3344 0.1393 0.2278 0.1943 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.81773764 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399405.17638322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.79173386 PAW double counting = 62235.85712650 -60614.52144693 entropy T*S EENTRO = -0.01601625 eigenvalues EBANDS = -2369.39266371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.60631216 eV energy without entropy = -393.59029591 energy(sigma->0) = -393.60097341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11074 total energy-change (2. order) :-0.3526794E+01 (-0.8710451E-01) number of electron 674.0000014 magnetization 39.4619925 augmentation part 200.3149802 magnetization 26.3459781 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.207007 electrons x Angstroem Tr[quadrupol] -14402.234607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001254 eV added-field ion interaction 8.061640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66937E+00 rms(broyden)= 0.66936E+00 rms(prec ) = 0.76273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6956 2.2029 2.2029 1.0677 0.7503 0.7503 0.8134 0.4581 0.4581 0.3454 0.3454 0.2944 0.1393 0.2281 0.1940 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.71257397 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399401.17727508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.26250871 PAW double counting = 62214.44178909 -60593.80421276 entropy T*S EENTRO = -0.02214083 eigenvalues EBANDS = -2376.57994875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.13310571 eV energy without entropy = -397.11096487 energy(sigma->0) = -397.12572543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11295 total energy-change (2. order) :-0.2456821E+01 (-0.7850164E-01) number of electron 674.0000014 magnetization 36.6602911 augmentation part 200.4171419 magnetization 24.6293536 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.199925 electrons x Angstroem Tr[quadrupol] -14402.377316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001169 eV added-field ion interaction 9.575366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69506E+00 rms(broyden)= 0.69506E+00 rms(prec ) = 0.81135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7090 2.4350 2.1653 0.9689 0.9689 0.7888 0.7888 0.6002 0.6002 0.3452 0.3452 0.3355 0.1393 0.2566 0.2275 0.1853 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.22638382 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399392.91146480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.76365788 PAW double counting = 62161.98832212 -60541.46761809 entropy T*S EENTRO = -0.02216359 eigenvalues EBANDS = -2387.20064422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.58992693 eV energy without entropy = -399.56776335 energy(sigma->0) = -399.58253907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11549 total energy-change (2. order) :-0.2419145E+01 (-0.7866503E-01) number of electron 674.0000014 magnetization 32.2490073 augmentation part 200.4087311 magnetization 21.3911304 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.181726 electrons x Angstroem Tr[quadrupol] -14402.681170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000966 eV added-field ion interaction 8.161518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74470E+00 rms(broyden)= 0.74470E+00 rms(prec ) = 0.88067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7601 2.9792 2.2675 1.1999 1.1999 0.7223 0.7223 0.7391 0.7391 0.3466 0.3466 0.4137 0.1393 0.2933 0.2317 0.1844 0.1954 0.2013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.81273962 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399395.17304265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.25735650 PAW double counting = 62099.46284560 -60478.63804642 entropy T*S EENTRO = -0.01610111 eigenvalues EBANDS = -2384.74842339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.00907191 eV energy without entropy = -401.99297081 energy(sigma->0) = -402.00370488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12321 total energy-change (2. order) :-0.3165167E+01 (-0.1392526E+00) number of electron 674.0000014 magnetization 26.8541300 augmentation part 200.2865735 magnetization 17.4874958 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.102555 electrons x Angstroem Tr[quadrupol] -14403.537607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000308 eV added-field ion interaction 4.299862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79365E+00 rms(broyden)= 0.79365E+00 rms(prec ) = 0.98042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 5.0711 2.1987 1.4040 1.4040 0.7254 0.7254 0.7357 0.6715 0.6715 0.3466 0.3466 0.3611 0.2984 0.1393 0.2276 0.1851 0.1931 0.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.95174209 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399411.49983037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.25828500 PAW double counting = 61996.20813254 -60374.62172619 entropy T*S EENTRO = -0.01364245 eigenvalues EBANDS = -2366.49079979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.17423922 eV energy without entropy = -405.16059677 energy(sigma->0) = -405.16969173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12718 total energy-change (2. order) :-0.2858048E+01 (-0.1634118E+00) number of electron 674.0000014 magnetization 22.0443039 augmentation part 200.1194467 magnetization 15.0560111 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.010547 electrons x Angstroem Tr[quadrupol] -14405.531508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.442207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72325E+00 rms(broyden)= 0.72324E+00 rms(prec ) = 0.85213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9336 6.3165 2.2582 1.4904 1.4904 0.7341 0.7341 0.7538 0.6981 0.6981 0.3465 0.3465 0.3808 0.3088 0.1393 0.2449 0.2282 0.1847 0.1922 0.1922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.20997733 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399445.50558607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.13621365 PAW double counting = 61898.60967999 -60276.63123106 entropy T*S EENTRO = -0.02295093 eigenvalues EBANDS = -2328.86198990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.03228705 eV energy without entropy = -408.00933612 energy(sigma->0) = -408.02463674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11962 total energy-change (2. order) :-0.2295077E+01 (-0.8647367E-01) number of electron 674.0000014 magnetization 21.9013104 augmentation part 200.0203473 magnetization 17.1866420 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.147039 electrons x Angstroem Tr[quadrupol] -14407.546768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000633 eV added-field ion interaction -6.164969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59515E+00 rms(broyden)= 0.59514E+00 rms(prec ) = 0.64308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8867 6.2953 2.2525 1.4858 1.4858 0.7339 0.7339 0.7646 0.6932 0.6932 0.3465 0.3465 0.3818 0.3090 0.1393 0.2480 0.2281 0.1847 0.1923 0.1923 0.0272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.48658602 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399476.67584002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.08921481 PAW double counting = 61803.23471279 -60180.88384177 entropy T*S EENTRO = -0.02473296 eigenvalues EBANDS = -2292.58706328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.32736445 eV energy without entropy = -410.30263149 energy(sigma->0) = -410.31912013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10673 total energy-change (2. order) :-0.6913969E+00 (-0.2910538E-02) number of electron 674.0000014 magnetization 20.9501978 augmentation part 200.0152501 magnetization 16.3005237 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.167020 electrons x Angstroem Tr[quadrupol] -14407.451759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000816 eV added-field ion interaction -13.480929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59591E+00 rms(broyden)= 0.59591E+00 rms(prec ) = 0.64794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8695 6.4146 2.2655 1.4887 1.4887 0.7344 0.7344 0.7811 0.6909 0.6909 0.3465 0.3465 0.3784 0.3069 0.1393 0.2422 0.2282 0.1848 0.1922 0.1922 0.2067 0.2067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.17044265 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399477.61406100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.40959098 PAW double counting = 61800.27014951 -60177.91490601 entropy T*S EENTRO = -0.02429433 eigenvalues EBANDS = -2284.34928307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.01876132 eV energy without entropy = -410.99446699 energy(sigma->0) = -411.01066321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10561 total energy-change (2. order) :-0.3746098E+00 (-0.3013469E-02) number of electron 674.0000014 magnetization 19.9976064 augmentation part 200.0083654 magnetization 15.8379394 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.179013 electrons x Angstroem Tr[quadrupol] -14407.958054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000938 eV added-field ion interaction -11.244316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57467E+00 rms(broyden)= 0.57467E+00 rms(prec ) = 0.59926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8324 6.4196 2.2662 1.4890 1.4890 0.7344 0.7344 0.7809 0.6910 0.6910 0.3465 0.3465 0.3785 0.3068 0.1393 0.2425 0.2282 0.1848 0.1922 0.1922 0.2170 0.2170 0.0260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.40693437 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399483.00579936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.02772339 PAW double counting = 61777.54019132 -60155.11730256 entropy T*S EENTRO = -0.02204271 eigenvalues EBANDS = -2281.25667550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.39337110 eV energy without entropy = -411.37132840 energy(sigma->0) = -411.38602354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10724 total energy-change (2. order) :-0.5203349E+00 (-0.2414472E-02) number of electron 674.0000014 magnetization 19.3946579 augmentation part 200.0076185 magnetization 15.6772311 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.184053 electrons x Angstroem Tr[quadrupol] -14408.409079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000991 eV added-field ion interaction -9.913477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56291E+00 rms(broyden)= 0.56291E+00 rms(prec ) = 0.57496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8308 6.3293 2.2542 1.4800 1.4800 0.5931 0.7355 0.7355 0.7913 0.6879 0.6879 0.3465 0.3465 0.3778 0.3125 0.3125 0.3074 0.1393 0.2452 0.2282 0.1848 0.1925 0.1925 0.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.73771953 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399486.63220644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50834290 PAW double counting = 61755.31723989 -60132.82810047 entropy T*S EENTRO = -0.01794184 eigenvalues EBANDS = -2279.03235957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.91370604 eV energy without entropy = -411.89576421 energy(sigma->0) = -411.90772543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10541 total energy-change (2. order) :-0.3660376E+00 (-0.8224298E-03) number of electron 674.0000014 magnetization 15.9320888 augmentation part 200.0029567 magnetization 12.4851815 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.190668 electrons x Angstroem Tr[quadrupol] -14408.648235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001064 eV added-field ion interaction -9.131980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56062E+00 rms(broyden)= 0.56062E+00 rms(prec ) = 0.57047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9074 6.9810 2.2261 1.4885 1.4885 1.2279 1.2279 0.7363 0.7363 0.8187 0.6800 0.6800 0.3467 0.3467 0.4041 0.4041 0.3254 0.3254 0.1393 0.2366 0.2290 0.1849 0.1926 0.1926 0.1598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.51914415 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399488.90969655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.15274428 PAW double counting = 61744.27162049 -60121.74954345 entropy T*S EENTRO = -0.01488940 eigenvalues EBANDS = -2277.58272312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.27974365 eV energy without entropy = -412.26485425 energy(sigma->0) = -412.27478052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14610 total energy-change (2. order) :-0.1057826E+01 (-0.1345931E-01) number of electron 674.0000014 magnetization 7.7874567 augmentation part 199.9947729 magnetization 5.4777768 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.254492 electrons x Angstroem Tr[quadrupol] -14409.558574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001895 eV added-field ion interaction -11.429535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54082E+00 rms(broyden)= 0.54082E+00 rms(prec ) = 0.55594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0603 9.9987 2.0225 2.0225 2.0494 1.3358 1.3358 0.7402 0.7402 0.8554 0.7214 0.7214 0.4925 0.4925 0.3467 0.3467 0.3651 0.2959 0.2959 0.1393 0.2297 0.2297 0.1849 0.1926 0.1926 0.1615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.22075795 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399498.08133325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.17595714 PAW double counting = 61706.25468337 -60083.74161001 entropy T*S EENTRO = 0.00538519 eigenvalues EBANDS = -2266.20500983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.33756950 eV energy without entropy = -413.34295469 energy(sigma->0) = -413.33936457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16238 total energy-change (2. order) :-0.1358088E+01 (-0.4151382E-01) number of electron 674.0000014 magnetization 4.0677043 augmentation part 200.0314182 magnetization 3.0560465 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.364907 electrons x Angstroem Tr[quadrupol] -14411.676036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003896 eV added-field ion interaction -14.210905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41337E+00 rms(broyden)= 0.41337E+00 rms(prec ) = 0.43639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1592 13.2019 2.2126 2.2126 1.8850 1.1390 1.1390 0.7420 0.7420 0.8298 0.8298 0.8407 0.5452 0.5452 0.3466 0.3466 0.3990 0.3036 0.3036 0.1393 0.2452 0.2313 0.2292 0.1849 0.1926 0.1926 0.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.43738657 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399513.89225222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84349392 PAW double counting = 61646.57675550 -60024.36366897 entropy T*S EENTRO = 0.00418477 eigenvalues EBANDS = -2247.33515747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.69565797 eV energy without entropy = -414.69984274 energy(sigma->0) = -414.69705289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15126 total energy-change (2. order) :-0.3300622E+00 (-0.1164116E-01) number of electron 674.0000014 magnetization 4.3385579 augmentation part 200.0362277 magnetization 4.1330484 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.412563 electrons x Angstroem Tr[quadrupol] -14413.020825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004979 eV added-field ion interaction -14.835867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43863E+00 rms(broyden)= 0.43862E+00 rms(prec ) = 0.52159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1617 14.0233 2.1695 2.1695 1.8912 1.1769 1.1769 0.7421 0.7421 0.8858 0.8858 0.7632 0.5807 0.5807 0.3467 0.3467 0.3775 0.3391 0.3391 0.3090 0.1393 0.2314 0.2305 0.1848 0.1935 0.1911 0.1888 0.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.81134097 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399524.18117970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50506188 PAW double counting = 61648.52553776 -60026.62644076 entropy T*S EENTRO = 0.01044295 eigenvalues EBANDS = -2236.10408325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02572020 eV energy without entropy = -415.03616315 energy(sigma->0) = -415.02920118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13988 total energy-change (2. order) :-0.1130987E+00 (-0.6768505E-02) number of electron 674.0000014 magnetization 3.4659935 augmentation part 200.0018398 magnetization 3.0997916 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.429975 electrons x Angstroem Tr[quadrupol] -14413.032353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005409 eV added-field ion interaction -15.461994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41700E+00 rms(broyden)= 0.41699E+00 rms(prec ) = 0.52948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2300 15.9983 2.0253 2.0253 1.9644 1.4597 1.4597 0.9870 0.9870 0.7404 0.7404 0.6599 0.6599 0.5781 0.5781 0.4521 0.3466 0.3466 0.3200 0.3200 0.2911 0.1393 0.2282 0.2282 0.1849 0.1925 0.1925 0.1610 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.18478451 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399521.27494958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.40767052 PAW double counting = 61676.67352787 -60054.81444789 entropy T*S EENTRO = 0.00492998 eigenvalues EBANDS = -2238.35393424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13881889 eV energy without entropy = -415.14374887 energy(sigma->0) = -415.14046222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14144 total energy-change (2. order) :-0.4069951E+00 (-0.7396796E-02) number of electron 674.0000014 magnetization 2.4152370 augmentation part 200.0095032 magnetization 2.1213473 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.478635 electrons x Angstroem Tr[quadrupol] -14412.764604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006702 eV added-field ion interaction -17.211846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41048E+00 rms(broyden)= 0.41048E+00 rms(prec ) = 0.51233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 18.2488 1.9605 1.9605 1.9135 1.6447 1.6447 1.0770 1.0770 0.7405 0.7405 0.7417 0.7417 0.5915 0.5166 0.5166 0.3466 0.3466 0.3950 0.3099 0.3099 0.1393 0.2685 0.2284 0.2284 0.1849 0.1925 0.1925 0.1612 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.43363905 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399505.50903900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.90464092 PAW double counting = 61683.90475323 -60061.97304524 entropy T*S EENTRO = 0.00487998 eigenvalues EBANDS = -2252.34524284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54581395 eV energy without entropy = -415.55069393 energy(sigma->0) = -415.54744061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13691 total energy-change (2. order) :-0.4672675E+00 (-0.6401995E-02) number of electron 674.0000014 magnetization 2.5692065 augmentation part 200.0460166 magnetization 2.4262706 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.489906 electrons x Angstroem Tr[quadrupol] -14412.342980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007021 eV added-field ion interaction -13.232060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33856E+00 rms(broyden)= 0.33856E+00 rms(prec ) = 0.42217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 19.9170 1.9274 1.9274 1.6931 1.6931 1.5687 1.3887 1.3887 0.7413 0.7413 0.8113 0.8113 0.6306 0.5518 0.5518 0.3467 0.3467 0.4191 0.3450 0.2977 0.2977 0.1393 0.2540 0.2270 0.2270 0.1849 0.1925 0.1925 0.1613 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.41310608 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399482.49981850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21241086 PAW double counting = 61711.79252554 -60090.06981993 entropy T*S EENTRO = 0.00690897 eigenvalues EBANDS = -2278.90199444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01308147 eV energy without entropy = -416.01999044 energy(sigma->0) = -416.01538446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12469 total energy-change (2. order) :-0.4903668E+00 (-0.3129234E-02) number of electron 674.0000014 magnetization 2.7871114 augmentation part 200.0678486 magnetization 2.5327698 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.463840 electrons x Angstroem Tr[quadrupol] -14410.772255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006294 eV added-field ion interaction -26.367253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24548E+00 rms(broyden)= 0.24548E+00 rms(prec ) = 0.29520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 20.5756 2.0628 2.0628 1.9181 1.9181 1.3229 1.3229 1.3723 0.7413 0.7413 0.8214 0.8214 0.6023 0.5685 0.5685 0.3467 0.3467 0.4261 0.3734 0.3110 0.3110 0.1393 0.2846 0.2285 0.2268 0.2268 0.1849 0.1925 0.1925 0.1613 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.27864011 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399455.67509759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53781628 PAW double counting = 61758.12499891 -60136.65871443 entropy T*S EENTRO = 0.00385530 eigenvalues EBANDS = -2292.14854681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50344830 eV energy without entropy = -416.50730359 energy(sigma->0) = -416.50473340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10881 total energy-change (2. order) :-0.2857006E+00 (-0.1007698E-02) number of electron 674.0000014 magnetization 2.8001548 augmentation part 200.0759560 magnetization 2.4696289 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.434286 electrons x Angstroem Tr[quadrupol] -14410.509027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005518 eV added-field ion interaction -16.912787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19919E+00 rms(broyden)= 0.19919E+00 rms(prec ) = 0.23457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 21.1719 2.2338 2.2338 1.9091 1.9091 1.3179 1.3179 1.3103 0.7410 0.7410 0.8234 0.8234 0.6366 0.6366 0.5660 0.3467 0.3467 0.4419 0.4419 0.3410 0.2990 0.2990 0.1393 0.2480 0.2298 0.2298 0.1849 0.1928 0.1928 0.1899 0.1613 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.73388296 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399439.25517785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16517952 PAW double counting = 61780.92907172 -60159.58083985 entropy T*S EENTRO = 0.00402982 eigenvalues EBANDS = -2317.81889516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78914890 eV energy without entropy = -416.79317871 energy(sigma->0) = -416.79049217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10480 total energy-change (2. order) :-0.1186392E+00 (-0.5487159E-03) number of electron 674.0000014 magnetization 2.7641454 augmentation part 200.0895576 magnetization 2.4109770 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.401018 electrons x Angstroem Tr[quadrupol] -14410.141223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004705 eV added-field ion interaction -12.027736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17704E+00 rms(broyden)= 0.17704E+00 rms(prec ) = 0.21098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3336 21.6021 2.3047 2.3047 1.9059 1.9059 1.3277 1.3277 1.3206 0.8607 0.8607 0.7404 0.7404 0.7214 0.7214 0.5392 0.4647 0.4647 0.3467 0.3467 0.3771 0.3230 0.2949 0.2949 0.1393 0.2500 0.2271 0.2271 0.1925 0.1925 0.1849 0.1614 0.1696 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.61974676 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399425.02519189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97988751 PAW double counting = 61791.42426461 -60170.13790339 entropy T*S EENTRO = 0.00330301 eigenvalues EBANDS = -2336.80549467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90778812 eV energy without entropy = -416.91109113 energy(sigma->0) = -416.90888912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.8367943E-01 (-0.6593091E-03) number of electron 674.0000014 magnetization 2.4755396 augmentation part 200.1067575 magnetization 2.1040525 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.350246 electrons x Angstroem Tr[quadrupol] -14408.951879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003589 eV added-field ion interaction -18.864972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15362E+00 rms(broyden)= 0.15362E+00 rms(prec ) = 0.18592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 22.0122 2.4654 2.4654 1.6685 1.6685 1.4276 1.4276 1.4501 0.9948 0.9948 0.7406 0.7406 0.8306 0.8306 0.5551 0.5551 0.5410 0.3467 0.3467 0.4341 0.3538 0.3057 0.3057 0.2811 0.1393 0.2395 0.2282 0.2282 0.1849 0.1925 0.1925 0.1613 0.1696 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.78362729 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399403.60022727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80737226 PAW double counting = 61797.93156828 -60176.66901224 entropy T*S EENTRO = 0.00303085 eigenvalues EBANDS = -2351.28142667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99146755 eV energy without entropy = -416.99449840 energy(sigma->0) = -416.99247783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11326 total energy-change (2. order) :-0.6329332E-01 (-0.7354908E-03) number of electron 674.0000014 magnetization 1.9828984 augmentation part 200.1239024 magnetization 1.6398056 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.305838 electrons x Angstroem Tr[quadrupol] -14408.358527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002736 eV added-field ion interaction -10.085517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12842E+00 rms(broyden)= 0.12842E+00 rms(prec ) = 0.15368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 22.2871 2.5654 2.5654 1.7415 1.6614 1.6614 1.4634 1.4634 0.9767 0.9767 0.8889 0.8889 0.7409 0.7409 0.5937 0.5937 0.5496 0.3467 0.3467 0.4461 0.3628 0.3628 0.2954 0.2954 0.1393 0.2744 0.2391 0.2274 0.2274 0.1849 0.1925 0.1925 0.1613 0.1697 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.56393460 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399378.09733063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64207912 PAW double counting = 61801.40047431 -60180.14485701 entropy T*S EENTRO = 0.00252325 eigenvalues EBANDS = -2385.45518447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05476087 eV energy without entropy = -417.05728412 energy(sigma->0) = -417.05560196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11228 total energy-change (2. order) :-0.6077655E-01 (-0.6105126E-03) number of electron 674.0000014 magnetization 1.7145480 augmentation part 200.1384489 magnetization 1.4520103 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.253179 electrons x Angstroem Tr[quadrupol] -14407.299249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001875 eV added-field ion interaction -12.125940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11523E+00 rms(broyden)= 0.11522E+00 rms(prec ) = 0.14022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 22.4365 2.5900 2.5900 1.8746 1.6781 1.6781 1.5118 1.5118 0.9930 0.9930 0.8998 0.8998 0.7410 0.7410 0.6210 0.6210 0.5493 0.3467 0.3467 0.4315 0.4315 0.3731 0.1393 0.2993 0.2993 0.2881 0.2566 0.2361 0.2281 0.2281 0.1849 0.1925 0.1925 0.1613 0.1696 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.52437238 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399354.04212319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48955548 PAW double counting = 61800.61638387 -60179.34518826 entropy T*S EENTRO = 0.00187995 eigenvalues EBANDS = -2407.39401761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11553743 eV energy without entropy = -417.11741738 energy(sigma->0) = -417.11616408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10714 total energy-change (2. order) :-0.3887092E-01 (-0.3195715E-03) number of electron 674.0000014 magnetization 1.2482356 augmentation part 200.1482384 magnetization 1.0284182 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.221625 electrons x Angstroem Tr[quadrupol] -14406.666030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001437 eV added-field ion interaction -11.937148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10124E+00 rms(broyden)= 0.10124E+00 rms(prec ) = 0.12240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 22.6488 2.7434 2.5011 1.9781 1.6984 1.6984 1.5829 1.5829 1.0840 1.0840 0.9038 0.9038 0.7410 0.7410 0.6665 0.6665 0.5485 0.4861 0.4861 0.3467 0.3467 0.3809 0.3407 0.3012 0.3012 0.1393 0.2754 0.2397 0.2278 0.2278 0.1925 0.1925 0.1849 0.1613 0.1696 0.1666 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.71360219 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399338.77918023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39633030 PAW double counting = 61801.65027142 -60180.37747961 entropy T*S EENTRO = 0.00208808 eigenvalues EBANDS = -2422.79364044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15440835 eV energy without entropy = -417.15649642 energy(sigma->0) = -417.15510437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12011 total energy-change (2. order) :-0.1056266E+00 (-0.7312968E-03) number of electron 674.0000014 magnetization 0.9594335 augmentation part 200.1673824 magnetization 0.8099430 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.169842 electrons x Angstroem Tr[quadrupol] -14405.600809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000844 eV added-field ion interaction -9.148044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65078E-01 rms(broyden)= 0.65076E-01 rms(prec ) = 0.74796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 22.8199 3.4731 2.3322 1.8071 1.6935 1.6935 1.6478 1.6478 1.2326 1.2326 0.9015 0.9015 0.7409 0.7409 0.7316 0.7316 0.5713 0.5510 0.5510 0.3467 0.3467 0.4218 0.3553 0.3317 0.2974 0.2974 0.1393 0.2707 0.2391 0.2276 0.2276 0.1849 0.1925 0.1925 0.1613 0.1697 0.1672 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.50330010 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399310.43221128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20041143 PAW double counting = 61805.99070981 -60184.73721354 entropy T*S EENTRO = 0.00137498 eigenvalues EBANDS = -2453.82000636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26003491 eV energy without entropy = -417.26140989 energy(sigma->0) = -417.26049324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11789 total energy-change (2. order) :-0.1278668E+00 (-0.6229462E-03) number of electron 674.0000014 magnetization 0.8520296 augmentation part 200.1822444 magnetization 0.7367034 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.121121 electrons x Angstroem Tr[quadrupol] -14404.517645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000429 eV added-field ion interaction -6.162425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40501E-01 rms(broyden)= 0.40498E-01 rms(prec ) = 0.41660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 22.9393 4.1442 2.3138 1.6824 1.6824 1.7119 1.6193 1.6193 1.4288 1.4288 0.9069 0.9069 0.7408 0.7408 0.7806 0.7806 0.6160 0.5874 0.5874 0.3467 0.3467 0.4349 0.3676 0.3676 0.1393 0.3017 0.3017 0.2902 0.2676 0.2390 0.2277 0.2277 0.1849 0.1925 0.1925 0.1613 0.1697 0.1672 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.48933339 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399282.89732687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00805471 PAW double counting = 61813.91262362 -60192.69635337 entropy T*S EENTRO = 0.00117422 eigenvalues EBANDS = -2484.23900734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38790169 eV energy without entropy = -417.38907592 energy(sigma->0) = -417.38829310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11567 total energy-change (2. order) :-0.7247509E-01 (-0.5297711E-03) number of electron 674.0000014 magnetization 0.6874023 augmentation part 200.1932282 magnetization 0.5693043 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.074341 electrons x Angstroem Tr[quadrupol] -14403.479158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000162 eV added-field ion interaction -3.560535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42426E-01 rms(broyden)= 0.42424E-01 rms(prec ) = 0.50535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 23.1920 5.2295 2.3694 1.8793 1.8793 1.6848 1.6848 1.4975 1.4975 1.3533 0.9381 0.9381 0.7409 0.7409 0.8482 0.8482 0.6437 0.6437 0.5614 0.5614 0.3467 0.3467 0.4332 0.3676 0.3384 0.1393 0.2997 0.2997 0.2822 0.2609 0.2391 0.2277 0.2277 0.1849 0.1925 0.1925 0.1613 0.1697 0.1672 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.09149117 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399258.15040339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90051447 PAW double counting = 61822.05228852 -60200.87663387 entropy T*S EENTRO = 0.00093841 eigenvalues EBANDS = -2511.51217203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46037678 eV energy without entropy = -417.46131519 energy(sigma->0) = -417.46068958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11447 total energy-change (2. order) :-0.1248724E-01 (-0.4243024E-03) number of electron 674.0000014 magnetization 0.2405485 augmentation part 200.2019201 magnetization 0.1360775 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.036027 electrons x Angstroem Tr[quadrupol] -14402.647607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -1.617993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48199E-01 rms(broyden)= 0.48198E-01 rms(prec ) = 0.58171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 23.6323 6.9064 2.4273 2.1980 2.1980 1.6916 1.6916 1.4863 1.4863 1.2158 0.9600 0.9600 0.7409 0.7409 0.9197 0.9197 0.6461 0.6461 0.6124 0.6124 0.3467 0.3467 0.4406 0.3720 0.3720 0.1393 0.3071 0.3071 0.2971 0.2734 0.2530 0.2386 0.2277 0.2277 0.1925 0.1925 0.1849 0.1613 0.1697 0.1672 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.03415667 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399238.84370041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86284983 PAW double counting = 61829.31167788 -60208.20373032 entropy T*S EENTRO = 0.00098354 eigenvalues EBANDS = -2532.66870117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47286402 eV energy without entropy = -417.47384756 energy(sigma->0) = -417.47319187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12220 total energy-change (2. order) :-0.9409188E-01 (-0.7489531E-03) number of electron 674.0000014 magnetization -0.0283044 augmentation part 200.2139615 magnetization -0.0601301 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.004805 electrons x Angstroem Tr[quadrupol] -14401.675665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.201441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46636E-01 rms(broyden)= 0.46635E-01 rms(prec ) = 0.55345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 23.9172 8.2318 2.6245 2.2796 2.2796 1.6847 1.6847 1.5312 1.5312 1.0955 1.0955 0.9530 0.9530 0.7409 0.7409 0.9064 0.9064 0.6230 0.6230 0.5491 0.5491 0.3467 0.3467 0.4434 0.3695 0.3499 0.1393 0.3008 0.3008 0.3021 0.2710 0.2444 0.2390 0.2277 0.2277 0.1849 0.1925 0.1925 0.1613 0.1697 0.1672 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.85362771 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399216.72567336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74080050 PAW double counting = 61833.91364224 -60212.89236501 entropy T*S EENTRO = 0.00080910 eigenvalues EBANDS = -2556.49139703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56695590 eV energy without entropy = -417.56776500 energy(sigma->0) = -417.56722560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11461 total energy-change (2. order) :-0.7136441E-01 (-0.4013281E-03) number of electron 674.0000014 magnetization -0.1048375 augmentation part 200.2122850 magnetization -0.0809171 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.006046 electrons x Angstroem Tr[quadrupol] -14401.413681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.235469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39796E-01 rms(broyden)= 0.39795E-01 rms(prec ) = 0.47104E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4601 24.0163 9.1016 2.7290 2.2621 2.2621 1.6301 1.6301 1.6158 1.6158 1.2358 1.2358 0.9475 0.9475 0.9341 0.9341 0.7409 0.7409 0.6449 0.6449 0.5771 0.5173 0.5173 0.3467 0.3467 0.4035 0.3809 0.3450 0.1393 0.3011 0.3011 0.2973 0.2700 0.2453 0.2387 0.2277 0.2277 0.1849 0.1925 0.1925 0.1613 0.1697 0.1672 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.88765555 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399212.06791459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67536761 PAW double counting = 61833.90647733 -60212.91434243 entropy T*S EENTRO = 0.00072350 eigenvalues EBANDS = -2561.15988722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63832031 eV energy without entropy = -417.63904381 energy(sigma->0) = -417.63856148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11374 total energy-change (2. order) :-0.4865572E-01 (-0.2588648E-03) number of electron 674.0000014 magnetization -0.1745465 augmentation part 200.2041722 magnetization -0.1313589 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.005002 electrons x Angstroem Tr[quadrupol] -14401.429552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.194800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32801E-01 rms(broyden)= 0.32800E-01 rms(prec ) = 0.39010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 24.1851 9.5566 2.6653 2.6653 1.7451 1.6231 1.6231 1.6240 1.6240 1.5068 1.5068 1.0278 1.0278 0.9205 0.9205 0.7409 0.7409 0.6801 0.6801 0.5681 0.5681 0.5613 0.3467 0.3467 0.4300 0.3735 0.3630 0.1393 0.3168 0.3023 0.3023 0.2950 0.2698 0.2445 0.2387 0.2277 0.2277 0.1849 0.1925 0.1925 0.1613 0.1697 0.1672 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45738674 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399214.14017442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64365470 PAW double counting = 61833.79660323 -60212.80455735 entropy T*S EENTRO = 0.00071947 eigenvalues EBANDS = -2558.67420835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68697603 eV energy without entropy = -417.68769550 energy(sigma->0) = -417.68721585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.3453438E-01 (-0.1293998E-03) number of electron 674.0000014 magnetization -0.2702385 augmentation part 200.1992651 magnetization -0.2086934 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.011892 electrons x Angstroem Tr[quadrupol] -14401.486313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.853440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23185E-01 rms(broyden)= 0.23184E-01 rms(prec ) = 0.25965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 24.2249 8.1389 2.9397 1.6929 1.6929 2.0814 1.7128 1.7128 1.1856 1.1856 0.8463 0.8463 0.8202 0.8202 0.5251 0.5251 0.5716 0.5716 0.5051 0.5051 0.4391 0.3776 0.3623 0.1241 0.3293 0.3080 0.2920 0.2920 0.1652 0.1661 0.1661 0.1697 0.1917 0.1887 0.2752 0.2673 0.2270 0.2438 0.2373 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.79874358 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399217.68406000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62262032 PAW double counting = 61830.13636152 -60209.11901333 entropy T*S EENTRO = 0.00073883 eigenvalues EBANDS = -2554.51050128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72151040 eV energy without entropy = -417.72224924 energy(sigma->0) = -417.72175668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11558 total energy-change (2. order) :-0.3239273E-02 (-0.1443597E-03) number of electron 674.0000014 magnetization -0.0511641 augmentation part 200.1915188 magnetization 0.0378017 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.043981 electrons x Angstroem Tr[quadrupol] -14401.814836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction -3.812378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16147E-01 rms(broyden)= 0.16146E-01 rms(prec ) = 0.16964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4577 23.8018 8.9365 2.9800 2.0873 2.0873 1.6843 1.6843 1.6796 1.2368 1.2368 0.9204 0.9204 0.7613 0.7613 0.6396 0.6396 0.6136 0.6136 0.5527 0.5527 0.4400 0.3869 0.1226 0.3598 0.3355 0.3355 0.2972 0.2972 0.2888 0.1651 0.1661 0.1661 0.1698 0.1915 0.1890 0.2703 0.2523 0.2421 0.2368 0.2357 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.83975303 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399228.38141503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64352138 PAW double counting = 61822.33844770 -60201.26545141 entropy T*S EENTRO = 0.00102322 eigenvalues EBANDS = -2540.93422852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72474968 eV energy without entropy = -417.72577290 energy(sigma->0) = -417.72509075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11870 total energy-change (2. order) :-0.4586312E-01 (-0.1663264E-03) number of electron 674.0000014 magnetization 0.0033816 augmentation part 200.1833881 magnetization 0.0389359 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.058810 electrons x Angstroem Tr[quadrupol] -14401.795047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -5.448724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13533E-01 rms(broyden)= 0.13533E-01 rms(prec ) = 0.17740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 23.7846 9.7519 2.9590 2.2347 2.2347 1.6868 1.6868 1.4206 1.2661 1.2661 1.1146 1.1146 0.8008 0.8008 0.7023 0.7023 0.5201 0.5201 0.5968 0.5968 0.5318 0.3993 0.1225 0.3692 0.3366 0.3366 0.3118 0.3118 0.2974 0.2907 0.1651 0.1662 0.1662 0.1698 0.1916 0.1890 0.2701 0.2268 0.2448 0.2389 0.2389 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.20336263 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399230.69955058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61496251 PAW double counting = 61821.87599791 -60200.76574133 entropy T*S EENTRO = 0.00090901 eigenvalues EBANDS = -2537.03415290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77061279 eV energy without entropy = -417.77152181 energy(sigma->0) = -417.77091580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11096 total energy-change (2. order) :-0.3551063E-01 (-0.6107245E-04) number of electron 674.0000014 magnetization -0.0599349 augmentation part 200.1826502 magnetization -0.0435325 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.064712 electrons x Angstroem Tr[quadrupol] -14401.868781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction -4.257813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10182E-01 rms(broyden)= 0.10182E-01 rms(prec ) = 0.14080E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 23.9518 10.2022 2.9188 2.3141 2.3141 1.6804 1.6804 1.4019 1.4019 1.2872 1.2872 1.2426 0.8345 0.8345 0.7083 0.6649 0.6649 0.5177 0.5177 0.5527 0.5527 0.4382 0.1219 0.3924 0.3475 0.3475 0.3360 0.1652 0.1661 0.1661 0.1698 0.1913 0.1892 0.3205 0.3089 0.2968 0.2904 0.2703 0.2274 0.2376 0.2376 0.2453 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.39425254 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399230.71644573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57993456 PAW double counting = 61820.39992667 -60199.27440306 entropy T*S EENTRO = 0.00095738 eigenvalues EBANDS = -2538.22394574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80612343 eV energy without entropy = -417.80708080 energy(sigma->0) = -417.80644255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10576 total energy-change (2. order) :-0.3180469E-01 (-0.3215994E-04) number of electron 674.0000014 magnetization -0.0537052 augmentation part 200.1861675 magnetization -0.0297438 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.071542 electrons x Angstroem Tr[quadrupol] -14401.930459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction -3.639939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79376E-02 rms(broyden)= 0.79373E-02 rms(prec ) = 0.10853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 23.9312 10.9689 2.9397 2.4501 2.4501 1.6843 1.6843 1.5929 1.4957 1.4957 1.2898 1.2898 0.8315 0.8315 0.7233 0.7233 0.7206 0.5113 0.5113 0.6009 0.6009 0.5601 0.1226 0.3950 0.3754 0.3427 0.3427 0.3249 0.1654 0.1660 0.1660 0.1698 0.1913 0.1892 0.3074 0.3002 0.2948 0.2865 0.2695 0.2274 0.2450 0.2375 0.2375 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.01209868 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399230.45965081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54050573 PAW double counting = 61817.68213452 -60196.55334648 entropy T*S EENTRO = 0.00104264 eigenvalues EBANDS = -2539.09431234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83792812 eV energy without entropy = -417.83897075 energy(sigma->0) = -417.83827566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10794 total energy-change (2. order) :-0.2054552E-01 (-0.3042508E-04) number of electron 674.0000014 magnetization -0.0533092 augmentation part 200.1871891 magnetization -0.0356170 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.080296 electrons x Angstroem Tr[quadrupol] -14402.000950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction -3.366626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66193E-02 rms(broyden)= 0.66190E-02 rms(prec ) = 0.86380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3359 18.8842 8.4813 2.3630 2.3630 1.7196 1.7196 1.8952 1.8952 1.3929 0.9629 0.9629 0.8828 0.8828 0.8234 0.6652 0.5906 0.5906 0.4670 0.4670 0.3515 0.3515 0.3937 0.3573 0.3344 0.1583 0.1634 0.1694 0.1694 0.1679 0.1908 0.1983 0.3177 0.2873 0.2873 0.2747 0.2651 0.2579 0.2383 0.2435 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.28537316 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399231.45519158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51869911 PAW double counting = 61816.02071697 -60194.88758846 entropy T*S EENTRO = 0.00107286 eigenvalues EBANDS = -2538.37515564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85847364 eV energy without entropy = -417.85954650 energy(sigma->0) = -417.85883126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8552 total energy-change (2. order) :-0.1394177E-02 (-0.4456737E-05) number of electron 674.0000014 magnetization -0.0376507 augmentation part 200.1871963 magnetization -0.0205035 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.083484 electrons x Angstroem Tr[quadrupol] -14402.078155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000204 eV added-field ion interaction -3.002122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36580E-02 rms(broyden)= 0.36576E-02 rms(prec ) = 0.39835E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 19.1608 9.0723 2.5145 2.5145 1.7520 1.7520 2.0707 1.7806 1.5411 1.0363 1.0363 0.8682 0.8682 0.8022 0.7195 0.6178 0.6178 0.4965 0.4965 0.3860 0.3860 0.4014 0.3521 0.3521 0.3328 0.1615 0.1615 0.1690 0.1690 0.1677 0.1908 0.2115 0.2115 0.2866 0.2866 0.2853 0.2731 0.2688 0.2346 0.2475 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.64986143 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399232.71683100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51978130 PAW double counting = 61816.61256797 -60195.48805931 entropy T*S EENTRO = 0.00108743 eigenvalues EBANDS = -2537.47187558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85986782 eV energy without entropy = -417.86095525 energy(sigma->0) = -417.86023029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8513 total energy-change (2. order) :-0.3018157E-02 (-0.5778414E-05) number of electron 674.0000014 magnetization -0.0318995 augmentation part 200.1865011 magnetization -0.0188046 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.088100 electrons x Angstroem Tr[quadrupol] -14402.062931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction -4.219551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28430E-02 rms(broyden)= 0.28428E-02 rms(prec ) = 0.33880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 19.1870 9.7522 3.1591 2.2409 2.2409 1.7650 1.7650 1.8005 1.5453 1.0402 1.0402 0.9462 0.9462 0.8607 0.8607 0.6170 0.6170 0.5051 0.5051 0.4351 0.4351 0.3596 0.3596 0.3668 0.3489 0.1607 0.1607 0.1676 0.1676 0.1682 0.1904 0.1965 0.3260 0.2938 0.2938 0.2872 0.2687 0.2687 0.2405 0.2405 0.2388 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.43240974 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399233.77672908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51904518 PAW double counting = 61816.44286418 -60195.31653056 entropy T*S EENTRO = 0.00109757 eigenvalues EBANDS = -2535.19864296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86288597 eV energy without entropy = -417.86398355 energy(sigma->0) = -417.86325183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8244 total energy-change (2. order) :-0.1859321E-02 (-0.4858308E-05) number of electron 674.0000014 magnetization -0.0167251 augmentation part 200.1865921 magnetization -0.0060811 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.092010 electrons x Angstroem Tr[quadrupol] -14402.099477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000248 eV added-field ion interaction -4.406806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20161E-02 rms(broyden)= 0.20157E-02 rms(prec ) = 0.21338E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 19.0390 10.2315 3.5408 2.2497 2.2497 1.7382 1.7382 1.6734 1.6734 1.1068 1.1068 1.0402 1.0402 0.8956 0.8956 0.5955 0.5955 0.5478 0.5478 0.5468 0.3594 0.3594 0.4175 0.3639 0.3470 0.3470 0.1586 0.1630 0.1686 0.1686 0.1679 0.1905 0.1967 0.3045 0.2908 0.2908 0.2849 0.2680 0.2680 0.2405 0.2405 0.2391 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.24513393 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399234.71365097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51819960 PAW double counting = 61816.11663184 -60194.98850640 entropy T*S EENTRO = 0.00111336 eigenvalues EBANDS = -2534.07726661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86474530 eV energy without entropy = -417.86585865 energy(sigma->0) = -417.86511642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7041 total energy-change (2. order) :-0.4951728E-03 (-0.1736064E-05) number of electron 674.0000014 magnetization -0.0089564 augmentation part 200.1864909 magnetization -0.0024967 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.094138 electrons x Angstroem Tr[quadrupol] -14402.123680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000259 eV added-field ion interaction -4.508729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15214E-02 rms(broyden)= 0.15210E-02 rms(prec ) = 0.17425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 18.9955 10.3582 3.7189 2.2587 2.2587 1.7173 1.7173 1.7905 1.7905 1.3354 1.0323 1.0323 0.9964 0.9159 0.9159 0.6485 0.6485 0.6334 0.5257 0.5257 0.3890 0.3890 0.4137 0.3648 0.3564 0.3564 0.1588 0.1611 0.1668 0.1668 0.1684 0.1877 0.1935 0.3229 0.2324 0.2324 0.2917 0.2917 0.2867 0.2820 0.2699 0.2397 0.2586 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.14319922 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399235.35539379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51881227 PAW double counting = 61816.21560302 -60195.08633160 entropy T*S EENTRO = 0.00109920 eigenvalues EBANDS = -2533.33582874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86524047 eV energy without entropy = -417.86633967 energy(sigma->0) = -417.86560687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6420 total energy-change (2. order) :-0.1334674E-03 (-0.5900765E-06) number of electron 674.0000014 magnetization -0.0034709 augmentation part 200.1863636 magnetization 0.0008649 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.095088 electrons x Angstroem Tr[quadrupol] -14402.135739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000265 eV added-field ion interaction -4.554217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92650E-03 rms(broyden)= 0.92611E-03 rms(prec ) = 0.10686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1978 12.1495 8.9487 3.1574 2.4548 1.4116 1.4116 1.8651 1.8651 1.7669 1.0980 0.9812 0.9812 0.8699 0.6768 0.6768 0.5984 0.5722 0.4211 0.4211 0.4698 0.4129 0.3644 0.3644 0.3431 0.1466 0.1878 0.1610 0.1696 0.1652 0.1675 0.3004 0.3004 0.2932 0.2247 0.2697 0.2668 0.2365 0.2405 0.2490 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.09770596 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399235.68840557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51925783 PAW double counting = 61816.38779231 -60195.25778312 entropy T*S EENTRO = 0.00110115 eigenvalues EBANDS = -2532.95864244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86537394 eV energy without entropy = -417.86647508 energy(sigma->0) = -417.86574099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6294 total energy-change (2. order) :-0.2711568E-03 (-0.4931010E-06) number of electron 674.0000014 magnetization -0.0038677 augmentation part 200.1863709 magnetization -0.0014454 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.095785 electrons x Angstroem Tr[quadrupol] -14402.125321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000268 eV added-field ion interaction -4.873378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83037E-03 rms(broyden)= 0.82993E-03 rms(prec ) = 0.10050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1954 12.2081 8.9886 3.3266 2.4864 1.9004 1.9004 1.4323 1.4323 1.7672 1.1170 1.0455 1.0455 0.8765 0.7665 0.6656 0.6656 0.5808 0.5115 0.4029 0.4029 0.4149 0.3716 0.3716 0.1399 0.1901 0.1617 0.1652 0.1693 0.1674 0.3424 0.3351 0.3077 0.3077 0.2905 0.2662 0.2662 0.2559 0.2472 0.2390 0.2390 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.77854092 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399235.84835516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51940661 PAW double counting = 61816.53456685 -60195.40422791 entropy T*S EENTRO = 0.00109930 eigenvalues EBANDS = -2532.48027564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86564509 eV energy without entropy = -417.86674439 energy(sigma->0) = -417.86601153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4707 total energy-change (2. order) :-0.3516417E-03 (-0.3282087E-06) number of electron 674.0000014 magnetization -0.0029584 augmentation part 200.1864716 magnetization -0.0007947 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.096242 electrons x Angstroem Tr[quadrupol] -14402.113908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000271 eV added-field ion interaction -5.183813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67154E-03 rms(broyden)= 0.67107E-03 rms(prec ) = 0.84579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1916 12.2733 8.9958 3.3229 2.4866 2.0110 2.0110 1.7633 1.4176 1.4176 1.0535 1.0535 1.1097 1.0678 0.8581 0.6730 0.6730 0.5702 0.5360 0.5360 0.4006 0.4006 0.4121 0.1307 0.3643 0.3565 0.3565 0.1918 0.1633 0.1652 0.1691 0.1674 0.3086 0.2950 0.2950 0.2836 0.2665 0.2665 0.2578 0.2472 0.2388 0.2388 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.46810394 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399235.93500848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51901476 PAW double counting = 61816.56786943 -60195.43777015 entropy T*S EENTRO = 0.00109246 eigenvalues EBANDS = -2532.08289865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86599673 eV energy without entropy = -417.86708920 energy(sigma->0) = -417.86636089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4004 total energy-change (2. order) :-0.1788682E-03 (-0.1885484E-06) number of electron 674.0000014 magnetization -0.0031227 augmentation part 200.1864476 magnetization -0.0014386 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.096622 electrons x Angstroem Tr[quadrupol] -14402.102776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000273 eV added-field ion interaction -5.492533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49447E-03 rms(broyden)= 0.49384E-03 rms(prec ) = 0.63419E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2008 12.3354 9.0551 3.5520 2.4876 2.0664 2.0664 1.4010 1.4010 1.8222 1.5566 1.0619 1.0619 1.0516 0.8580 0.7320 0.6562 0.6562 0.5921 0.5158 0.4757 0.4057 0.4057 0.4123 0.1307 0.3582 0.3582 0.3638 0.1915 0.1634 0.1654 0.1672 0.1690 0.3091 0.2949 0.2949 0.2800 0.2667 0.2667 0.2580 0.2469 0.2390 0.2390 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.15938182 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399236.05690389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51913781 PAW double counting = 61816.64077417 -60195.51103205 entropy T*S EENTRO = 0.00109378 eigenvalues EBANDS = -2531.65222719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86617560 eV energy without entropy = -417.86726938 energy(sigma->0) = -417.86654019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4238 total energy-change (2. order) :-0.1388361E-03 (-0.1803409E-06) number of electron 674.0000014 magnetization -0.0033589 augmentation part 200.1864178 magnetization -0.0017892 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.097185 electrons x Angstroem Tr[quadrupol] -14402.094308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000276 eV added-field ion interaction -5.814509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41458E-03 rms(broyden)= 0.41383E-03 rms(prec ) = 0.51198E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2036 12.3325 9.0908 3.8866 2.4395 2.1562 2.1562 1.8152 1.8152 1.3963 1.3963 1.0722 1.0722 0.9727 0.9727 0.8315 0.6721 0.6721 0.5665 0.5665 0.5294 0.3982 0.3982 0.4122 0.1289 0.3645 0.3645 0.3547 0.1639 0.1653 0.1686 0.1686 0.1921 0.3184 0.3100 0.3100 0.2937 0.2710 0.2665 0.2665 0.2641 0.2466 0.2389 0.2402 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.83740221 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399236.25466322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51944878 PAW double counting = 61816.66733970 -60195.53774216 entropy T*S EENTRO = 0.00109719 eigenvalues EBANDS = -2531.13279689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86631444 eV energy without entropy = -417.86741163 energy(sigma->0) = -417.86668017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3724 total energy-change (2. order) :-0.7544804E-04 (-0.1075908E-06) number of electron 674.0000014 magnetization 0.0000353 augmentation part 200.1863906 magnetization 0.0015873 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.097646 electrons x Angstroem Tr[quadrupol] -14402.084812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000279 eV added-field ion interaction -6.133447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30379E-03 rms(broyden)= 0.30277E-03 rms(prec ) = 0.35644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0754 11.1141 3.9140 3.9140 2.4673 2.2307 1.2463 1.2463 1.5413 1.3245 1.3245 1.3244 1.0365 0.8707 0.7668 0.6868 0.6868 0.5890 0.5269 0.5026 0.5026 0.4237 0.1289 0.3841 0.3582 0.1494 0.1646 0.1669 0.1669 0.3187 0.3187 0.3067 0.2253 0.2936 0.2407 0.2407 0.2481 0.2481 0.2688 0.2649 0.2834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.51846186 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399236.41921425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51968261 PAW double counting = 61816.65428539 -60195.52481794 entropy T*S EENTRO = 0.00109754 eigenvalues EBANDS = -2530.64948503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86638989 eV energy without entropy = -417.86748742 energy(sigma->0) = -417.86675573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3413 total energy-change (2. order) :-0.3147597E-04 (-0.8013456E-07) number of electron 674.0000014 magnetization -0.0020756 augmentation part 200.1863063 magnetization -0.0014245 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.098142 electrons x Angstroem Tr[quadrupol] -14402.059726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000282 eV added-field ion interaction -6.750194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28542E-03 rms(broyden)= 0.28434E-03 rms(prec ) = 0.38298E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0817 11.2762 3.7179 3.7179 2.8377 2.2384 1.6702 1.6702 1.2702 1.2702 1.4999 1.2014 1.0396 0.8239 0.8239 0.7356 0.6582 0.6582 0.6269 0.5540 0.5033 0.4275 0.1365 0.1446 0.3900 0.1646 0.1668 0.1670 0.3650 0.3561 0.3137 0.3137 0.3068 0.2244 0.2924 0.2392 0.2399 0.2481 0.2481 0.2780 0.2689 0.2637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.90171191 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399236.58390052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52009534 PAW double counting = 61816.68938353 -60195.56019161 entropy T*S EENTRO = 0.00109535 eigenvalues EBANDS = -2529.86821531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86642136 eV energy without entropy = -417.86751671 energy(sigma->0) = -417.86678648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3650 total energy-change (2. order) :-0.1050156E-03 (-0.6309095E-07) number of electron 674.0000014 magnetization -0.0021287 augmentation part 200.1863641 magnetization -0.0010955 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.096995 electrons x Angstroem Tr[quadrupol] -14402.266223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction -2.619767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96001E-03 rms(broyden)= 0.95962E-03 rms(prec ) = 0.13885E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0852 11.3641 3.5316 3.5316 3.2174 2.2488 1.8206 1.8206 1.3611 1.3611 1.5272 1.2391 1.0384 0.8690 0.8521 0.7388 0.6822 0.6822 0.0357 0.5877 0.5877 0.5499 0.4902 0.4026 0.3847 0.1643 0.1654 0.1654 0.1671 0.3679 0.3522 0.3208 0.3142 0.3067 0.2894 0.2783 0.2783 0.2337 0.2650 0.2539 0.2403 0.2443 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.03214536 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399236.61172236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51996691 PAW double counting = 61816.64833832 -60195.51933240 entropy T*S EENTRO = 0.00110139 eigenvalues EBANDS = -2533.97062356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86652638 eV energy without entropy = -417.86762777 energy(sigma->0) = -417.86689351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2604 total energy-change (2. order) :-0.3446820E-04 (-0.1343838E-07) number of electron 674.0000014 magnetization -0.0016973 augmentation part 200.1863717 magnetization -0.0006878 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.096945 electrons x Angstroem Tr[quadrupol] -14402.355223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction -0.882935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78521E-03 rms(broyden)= 0.78482E-03 rms(prec ) = 0.11517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0867 11.4054 3.6115 3.6115 3.4246 2.2297 2.1503 1.7835 1.2865 1.2865 1.5271 1.2823 1.0521 0.8810 0.8486 0.7505 0.6842 0.6842 0.6628 0.6248 0.0351 0.5583 0.5033 0.4534 0.4021 0.1641 0.1654 0.1654 0.1671 0.3747 0.3579 0.3211 0.3103 0.3103 0.3101 0.2962 0.2387 0.2387 0.2446 0.2474 0.2541 0.2638 0.2784 0.2795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.76897731 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399236.63178035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51994525 PAW double counting = 61816.62452393 -60195.49541076 entropy T*S EENTRO = 0.00110123 eigenvalues EBANDS = -2535.68751741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86656085 eV energy without entropy = -417.86766208 energy(sigma->0) = -417.86692792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2157 total energy-change (2. order) :-0.5712565E-05 (-0.1807372E-08) number of electron 674.0000014 magnetization -0.0016973 augmentation part 200.1863717 magnetization -0.0006878 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.096961 electrons x Angstroem Tr[quadrupol] -14402.399175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction -0.015200 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.63671231 Ewald energy TEWEN = 349324.08296664 -Hartree energ DENC = -399236.62792806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51995360 PAW double counting = 61816.62448007 -60195.49530753 entropy T*S EENTRO = 0.00109932 eigenvalues EBANDS = -2536.55917622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86656656 eV energy without entropy = -417.86766588 energy(sigma->0) = -417.86693300 -------------------------------------------------------------------------------------------------------- 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 -73.8364 2 -73.8357 3 -73.8388 4 -73.8279 5 -73.8293 6 -73.8116 7 -73.8293 8 -73.8284 9 -73.8135 10 -73.8272 11 -73.8283 12 -73.8294 13 -73.8130 14 -73.8266 15 -73.8277 16 -73.8067 17 -74.3633 18 -74.3570 19 -74.3718 20 -74.3620 21 -74.3614 22 -74.3633 23 -74.3584 24 -74.3332 25 -74.3613 26 -74.3669 27 -74.3584 28 -74.3363 29 -74.3754 30 -74.3670 31 -74.3309 32 -74.3687 33 -74.3718 34 -74.3593 35 -74.3821 36 -74.3654 37 -74.3586 38 -74.3671 39 -74.3662 40 -74.3594 41 -74.3610 42 -74.3739 43 -74.3685 44 -74.3647 45 -74.3617 46 -74.3688 47 -74.3637 48 -74.3552 49 -73.9248 50 -73.8298 51 -74.1686 52 -73.8390 53 -73.8337 54 -73.8591 55 -73.8311 56 -73.8723 57 -73.8342 58 -73.8376 59 -73.8532 60 -73.8658 61 -73.8684 62 -73.8469 63 -73.8757 64 -73.8668 65 -40.9873 66 -40.7013 67 -39.7225 68 -40.6463 69 -77.5854 70 -77.0910 71 -76.3170 72 -76.4083 73 -94.7113 E-fermi : -0.1885 XC(G=0): -5.1594 alpha+bet : -5.3838 Fermi energy: -0.1885175217 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3178 1.00000 2 -22.0931 1.00000 3 -21.4029 1.00000 4 -20.7511 1.00000 5 -10.4139 1.00000 6 -9.8042 1.00000 7 -9.7500 1.00000 8 -9.4763 1.00000 9 -8.4247 1.00000 10 -7.9772 1.00000 11 -7.9657 1.00000 12 -7.9614 1.00000 13 -7.9600 1.00000 14 -7.9572 1.00000 15 -7.9549 1.00000 16 -7.3570 1.00000 17 -7.2673 1.00000 18 -7.2509 1.00000 19 -7.0515 1.00000 20 -7.0326 1.00000 21 -7.0281 1.00000 22 -6.9442 1.00000 23 -6.8924 1.00000 24 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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) -37.62416 E6 (eV) : -19.8797 E8 (eV) : -17.7444 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65219 1353.65219 1353.65219 Ewald 384958.77947384230.77040************ -196.65816 254.90965 133.71540 Hartree395172.52649394592.50464************ -79.41575 187.26960 172.70423 E(xc) -2990.49350 -2991.16240 -3010.30292 -0.47418 0.22559 -0.24713 Local ************************798209.42072 251.47380 -435.98558 -313.76035 n-local 308.34615 308.04241 243.43664 -0.33292 0.21809 -0.78694 augment 3336.00793 3337.21431 3450.69996 1.15580 -0.79047 0.39358 Kinetic 9851.66207 9857.23858 10173.42197 23.50237 -5.41045 8.58013 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.59494 -39.53445 -26.56557 0.00025 -0.01944 -0.03362 ------------------------------------------------------------------------------------- Total -65.55397 -66.74792 -0.38546 -0.74879 0.41698 0.56531 in kB -33.96069 -34.57922 -0.19969 -0.38792 0.21602 0.29286 external pressure = -22.91 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length 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-0.004364 0.067925 8.31370 1.59804 29.02769 -0.009099 0.007673 0.046400 6.92692 3.99903 29.03215 -0.008352 0.003599 0.063747 5.54077 1.59809 29.03299 -0.009367 0.006348 0.069907 4.15368 3.99931 29.03097 -0.005199 0.001416 0.075172 12.46892 7.19666 2.28172 0.012803 0.005124 -0.149771 11.08548 4.79990 2.28085 0.003447 -0.016250 -0.151040 9.69813 7.19858 2.28685 0.004257 0.000771 -0.151677 2.77364 4.79447 2.29608 -0.027739 0.022484 -0.174260 11.08152 9.59914 2.28134 0.010767 0.001600 -0.150238 4.15205 2.40384 2.29422 0.012200 -0.038027 -0.169047 8.31429 9.60025 2.27971 -0.006118 0.002425 -0.151912 1.39283 2.40373 2.28938 -0.022059 -0.013357 -0.162718 8.31284 4.80054 2.27880 -0.006764 -0.020912 -0.149033 6.92760 7.19960 2.27960 -0.011622 -0.002454 -0.139161 5.53455 4.79576 2.28971 0.039632 0.014916 -0.175516 4.15407 7.19141 2.28329 0.001748 0.020718 -0.157398 9.70055 2.39606 2.28051 -0.000576 0.025098 -0.143895 13.85694 9.60132 2.28027 -0.014913 -0.014188 -0.151988 6.91886 2.40121 2.28315 0.017344 -0.003668 -0.159776 11.08409 0.00050 2.27836 0.020683 -0.010943 -0.155130 5.52993 3.19694 4.54133 0.021637 -0.002451 0.114344 4.15668 5.58850 4.54720 0.007049 0.020808 0.125259 2.78215 3.20125 4.55972 -0.021996 -0.016013 0.116230 12.46988 5.59512 4.53169 -0.011476 0.006536 0.094485 6.93176 0.79595 4.52437 0.004301 -0.001959 0.066495 11.08861 7.99560 4.52763 0.002579 0.003319 0.071968 4.15546 0.79048 4.52976 -0.003699 -0.014593 0.087672 13.86063 7.99651 4.52267 0.000728 0.005323 0.061109 9.69952 5.59084 4.53028 -0.006977 -0.003827 0.082160 8.31799 3.18788 4.51715 -0.003264 0.000994 0.047585 6.93042 5.59884 4.52318 0.013923 0.009513 0.069853 11.08855 3.19170 4.52485 -0.004525 -0.000281 0.071683 8.31161 7.99563 4.52847 -0.006316 -0.002305 0.074000 1.38264 0.79681 4.52366 -0.000740 -0.006311 0.068583 5.53829 7.99953 4.51963 0.003334 0.003018 0.055803 9.70056 0.79410 4.53329 0.002084 -0.001754 0.059265 6.95245 3.98594 6.77807 -0.017410 -0.016712 -0.031497 5.55142 1.56704 6.81688 0.001920 -0.014098 0.014035 4.15495 3.98126 6.87801 -0.034066 0.014538 0.038670 8.31884 1.58509 6.83523 -0.001216 -0.015155 0.017534 5.55472 6.40646 6.81239 -0.017221 0.014585 0.011159 15.24498 8.79165 6.82661 -0.001745 -0.002121 0.015342 13.84789 6.40376 6.82098 0.002475 0.002957 0.014418 12.47452 8.78738 6.82442 -0.001065 0.005296 0.014352 2.76341 1.56770 6.82093 -0.004062 -0.002412 0.019207 12.45220 3.98986 6.82323 -0.009812 0.000586 0.016568 11.08461 1.58635 6.82788 0.000717 0.003101 0.018562 9.70315 3.98775 6.82974 0.026021 0.003692 0.015788 9.70098 8.78205 6.82580 -0.004569 -0.002223 0.011908 8.31857 6.38892 6.83981 0.012386 0.018956 0.018485 6.92955 8.78750 6.82297 -0.000647 -0.001731 0.012346 11.08294 6.39008 6.82815 -0.005039 -0.001930 0.010705 7.27647 3.38884 9.56295 -0.106361 0.376973 -0.179973 7.27410 4.93652 9.19933 -0.167793 -0.391164 0.094919 5.18234 4.15930 9.37152 -0.181580 -0.058752 -0.194427 3.81259 4.95300 9.31975 -0.149844 0.131833 0.017521 6.75383 4.22100 9.66150 0.330899 -0.045374 -0.175082 4.20345 4.08062 9.12834 0.036296 -0.102597 0.035499 8.50219 4.49544 11.77175 0.360958 -0.301460 0.185228 6.48067 5.72144 12.41474 -0.426885 0.121038 0.067640 7.10028 4.44758 12.12935 0.336803 0.259338 0.246196 ----------------------------------------------------------------------------------- total drift: 0.000130 0.000253 0.008199 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4907287426 eV energy without entropy= -455.4918280649 energy(sigma->0) = -455.49109518 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.213 7.202 7.790 2 0.375 0.213 7.202 7.790 3 0.375 0.213 7.202 7.790 4 0.375 0.213 7.203 7.790 5 0.374 0.213 7.202 7.789 6 0.375 0.212 7.204 7.791 7 0.375 0.213 7.203 7.790 8 0.375 0.213 7.202 7.789 9 0.375 0.212 7.204 7.791 10 0.374 0.212 7.202 7.789 11 0.375 0.213 7.203 7.790 12 0.374 0.213 7.202 7.789 13 0.375 0.212 7.204 7.791 14 0.375 0.213 7.202 7.789 15 0.374 0.213 7.202 7.789 16 0.375 0.211 7.203 7.789 17 0.366 0.273 7.197 7.836 18 0.366 0.273 7.198 7.837 19 0.366 0.274 7.197 7.837 20 0.366 0.274 7.197 7.837 21 0.366 0.273 7.197 7.836 22 0.366 0.274 7.198 7.837 23 0.366 0.273 7.198 7.837 24 0.365 0.273 7.201 7.839 25 0.366 0.273 7.198 7.837 26 0.366 0.274 7.197 7.837 27 0.365 0.274 7.198 7.837 28 0.365 0.273 7.201 7.838 29 0.366 0.274 7.195 7.835 30 0.365 0.273 7.196 7.834 31 0.365 0.272 7.201 7.839 32 0.365 0.273 7.196 7.835 33 0.367 0.277 7.197 7.841 34 0.366 0.275 7.198 7.839 35 0.367 0.276 7.195 7.838 36 0.366 0.275 7.199 7.839 37 0.366 0.274 7.199 7.839 38 0.366 0.274 7.198 7.838 39 0.366 0.275 7.199 7.840 40 0.366 0.274 7.200 7.840 41 0.366 0.273 7.199 7.838 42 0.367 0.276 7.198 7.841 43 0.367 0.275 7.199 7.841 44 0.366 0.275 7.199 7.840 45 0.366 0.273 7.199 7.838 46 0.366 0.275 7.198 7.839 47 0.367 0.275 7.199 7.840 48 0.366 0.275 7.200 7.840 49 0.377 0.225 7.215 7.816 50 0.375 0.214 7.211 7.800 51 0.355 0.239 7.168 7.762 52 0.376 0.216 7.204 7.796 53 0.376 0.215 7.213 7.804 54 0.376 0.216 7.201 7.793 55 0.376 0.215 7.211 7.802 56 0.376 0.217 7.200 7.793 57 0.374 0.213 7.209 7.795 58 0.375 0.214 7.208 7.797 59 0.376 0.215 7.202 7.793 60 0.376 0.217 7.202 7.796 61 0.376 0.216 7.200 7.793 62 0.377 0.217 7.204 7.799 63 0.376 0.217 7.200 7.793 64 0.376 0.216 7.200 7.793 65 1.146 0.605 0.342 2.094 66 1.127 0.607 0.333 2.068 67 1.131 0.730 0.334 2.195 68 1.174 0.629 0.353 2.156 69 0.147 0.642 0.000 0.789 70 0.147 0.639 0.000 0.786 71 0.155 0.625 0.000 0.780 72 0.155 0.624 0.000 0.779 73 0.521 0.699 0.112 1.332 -------------------------------------------------- tot 29.40 21.45 462.31 513.16 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): 6103.464 User time (sec): 5001.804 System time (sec): 1101.659 Elapsed time (sec): 6116.217 Maximum memory used (kb): 216628. Average memory used (kb): N/A Minor page faults: 283499 Major page faults: 8 Voluntary context switches: 3272