vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.15 19:25:00 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.78 23 2.78 26 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 1 2.77 6 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.79 7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.79 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 8 2.77 5 2.77 10 2.77 12 2.77 15 2.77 14 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.78 1 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 17 2.77 18 2.77 21 2.77 23 2.77 1 2.78 3 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.77 35 2.78 16 2.78 5 2.78 10 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 33 2.77 39 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.78 15 2.78 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.78 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.79 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.78 3 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 26 2.77 25 2.77 33 2.77 16 2.78 14 2.78 12 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 33 2.78 15 2.78 14 2.78 13 2.78 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 6 2.78 9 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.77 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 36 2.77 43 2.77 20 2.77 40 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78 58 2.79 24 2.79 57 2.79 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.77 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 30 2.77 46 2.77 40 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.56 67 2.19 66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.19 49 2.64 67 0.251 0.431 0.323- 70 1.00 68 1.59 66 2.19 65 2.19 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.64 69 0.390 0.440 0.337- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.00 71 0.533 0.466 0.404- 72 0.283 0.596 0.430- 73 0.399 0.471 0.412- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666634410 0.666695580 0.999775170 0.416671850 0.916657190 0.999772160 0.416672330 0.666696320 0.999777260 0.166655500 0.916685000 0.999737810 0.916645230 0.416659580 0.999785120 0.916615500 0.166650550 0.999738040 0.666666930 0.416663160 0.999740540 0.166641350 0.166670240 0.999780760 0.916622360 0.916748390 0.999746370 0.916628280 0.666722260 0.999784030 0.666662270 0.916688000 0.999743870 0.166650160 0.666716910 0.999784740 0.666732430 0.166647400 0.999739350 0.416699480 0.416669370 0.999783100 0.416702520 0.166650280 0.999783340 0.166655690 0.416678620 0.999762490 0.750028300 0.749911280 0.078080420 0.750032790 0.500024340 0.078072790 0.500025700 0.749966860 0.078133560 0.000213220 0.499850780 0.078216840 0.499961270 0.999974500 0.078074620 0.249863360 0.250153360 0.078194660 0.250058670 0.999999590 0.078060800 0.000185160 0.250137130 0.078145060 0.500000120 0.500044980 0.078060510 0.250050870 0.749987700 0.078068150 0.249902240 0.499886570 0.078167290 0.000125170 0.749740150 0.078105350 0.750114570 0.249902650 0.078068060 0.750030660 0.000035790 0.078068720 0.499779960 0.250072790 0.078097790 0.999975820 0.000048680 0.078053620 0.332584490 0.333084400 0.156141300 0.084180690 0.582044370 0.156349700 0.084439880 0.333472300 0.156637620 0.833604230 0.582897340 0.155732090 0.584078840 0.082950630 0.155500310 0.584007670 0.832803390 0.155641880 0.333928500 0.082388930 0.155646630 0.834025140 0.832902410 0.155468710 0.583888180 0.582508070 0.155759860 0.584521280 0.332143680 0.155284600 0.333789260 0.583246150 0.155515550 0.834169950 0.332550940 0.155496160 0.333646230 0.832780280 0.155690410 0.083469150 0.083043110 0.155473900 0.083261340 0.833198250 0.155390800 0.833858380 0.082756720 0.155855000 0.419929570 0.415160900 0.233424070 0.419649400 0.163036260 0.234525950 0.167840110 0.414669450 0.236895040 0.668165430 0.165064810 0.235217950 0.167683930 0.667426720 0.234463880 0.917547050 0.915606570 0.234976340 0.915812430 0.667048110 0.234743660 0.667909540 0.915239320 0.234879610 0.167928690 0.163155980 0.234617990 0.915562420 0.415632960 0.234751100 0.917534970 0.165315630 0.234967740 0.667982180 0.415351380 0.235044820 0.418023580 0.914683790 0.234921230 0.417922580 0.665602460 0.235352830 0.167678650 0.915282020 0.234854730 0.667196250 0.665596980 0.235008030 0.475353810 0.352508830 0.330646670 0.396418920 0.510100340 0.318085860 0.251385100 0.431276010 0.323123100 0.085914010 0.511208070 0.320857290 0.389785880 0.440481130 0.337169720 0.169045360 0.422060830 0.313873190 0.532860050 0.466246140 0.404027910 0.283467190 0.595700130 0.430082150 0.399209680 0.471457620 0.411783610 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 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66663441 0.66669558 0.99977517 0.41667185 0.91665719 0.99977216 0.41667233 0.66669632 0.99977726 0.16665550 0.91668500 0.99973781 0.91664523 0.41665958 0.99978512 0.91661550 0.16665055 0.99973804 0.66666693 0.41666316 0.99974054 0.16664135 0.16667024 0.99978076 0.91662236 0.91674839 0.99974637 0.91662828 0.66672226 0.99978403 0.66666227 0.91668800 0.99974387 0.16665016 0.66671691 0.99978474 0.66673243 0.16664740 0.99973935 0.41669948 0.41666937 0.99978310 0.41670252 0.16665028 0.99978334 0.16665569 0.41667862 0.99976249 0.75002830 0.74991128 0.07808042 0.75003279 0.50002434 0.07807279 0.50002570 0.74996686 0.07813356 0.00021322 0.49985078 0.07821684 0.49996127 0.99997450 0.07807462 0.24986336 0.25015336 0.07819466 0.25005867 0.99999959 0.07806080 0.00018516 0.25013713 0.07814506 0.50000012 0.50004498 0.07806051 0.25005087 0.74998770 0.07806815 0.24990224 0.49988657 0.07816729 0.00012517 0.74974015 0.07810535 0.75011457 0.24990265 0.07806806 0.75003066 0.00003579 0.07806872 0.49977996 0.25007279 0.07809779 0.99997582 0.00004868 0.07805362 0.33258449 0.33308440 0.15614130 0.08418069 0.58204437 0.15634970 0.08443988 0.33347230 0.15663762 0.83360423 0.58289734 0.15573209 0.58407884 0.08295063 0.15550031 0.58400767 0.83280339 0.15564188 0.33392850 0.08238893 0.15564663 0.83402514 0.83290241 0.15546871 0.58388818 0.58250807 0.15575986 0.58452128 0.33214368 0.15528460 0.33378926 0.58324615 0.15551555 0.83416995 0.33255094 0.15549616 0.33364623 0.83278028 0.15569041 0.08346915 0.08304311 0.15547390 0.08326134 0.83319825 0.15539080 0.83385838 0.08275672 0.15585500 0.41992957 0.41516090 0.23342407 0.41964940 0.16303626 0.23452595 0.16784011 0.41466945 0.23689504 0.66816543 0.16506481 0.23521795 0.16768393 0.66742672 0.23446388 0.91754705 0.91560657 0.23497634 0.91581243 0.66704811 0.23474366 0.66790954 0.91523932 0.23487961 0.16792869 0.16315598 0.23461799 0.91556242 0.41563296 0.23475110 0.91753497 0.16531563 0.23496774 0.66798218 0.41535138 0.23504482 0.41802358 0.91468379 0.23492123 0.41792258 0.66560246 0.23535283 0.16767865 0.91528202 0.23485473 0.66719625 0.66559698 0.23500803 0.47535381 0.35250883 0.33064667 0.39641892 0.51010034 0.31808586 0.25138510 0.43127601 0.32312310 0.08591401 0.51120807 0.32085729 0.38978588 0.44048113 0.33716972 0.16904536 0.42206083 0.31387319 0.53286005 0.46624614 0.40402791 0.28346719 0.59570013 0.43008215 0.39920968 0.47145762 0.41178361 position of ions in cartesian coordinates (Angst): 11.08670265 6.40130231 29.04587815 9.70104243 8.80131797 29.04579070 8.31540217 6.40130942 29.04593887 6.92929033 8.80158499 29.04479275 12.47248555 4.00057239 29.04616722 11.08624338 1.60010143 29.04479943 9.70102098 4.00060677 29.04487206 2.77146413 1.60029048 29.04604055 15.24444931 8.80219363 29.04504144 13.85850759 6.40155848 29.04613555 12.47283201 8.80161380 29.04496881 5.54354551 6.40150711 29.04615618 8.31579731 1.60007119 29.04483749 6.92969128 4.00066639 29.04610853 5.54375666 1.60009884 29.04611550 4.15753207 4.00075521 29.04550976 12.47258444 7.20030094 2.26842437 11.08739847 4.80100223 2.26820270 9.70113872 7.20083459 2.26996822 2.77326176 4.79933578 2.27238770 11.08632925 9.60129221 2.26825587 4.15692273 2.40185675 2.27174332 8.31582320 9.60153311 2.26785437 1.38867552 2.40170092 2.27030232 8.31542567 4.80120040 2.26784594 6.92980831 7.20103469 2.26806790 5.54173735 4.79967942 2.27094816 4.15753478 7.19865783 2.26914865 9.70176807 2.39944955 2.26806529 8.31571332 0.00034364 2.26808446 6.92727645 2.40108316 2.26892902 11.08690177 0.00046740 2.26764577 5.53376770 3.19812221 4.53628107 4.15983675 5.58852058 4.54233559 2.78476353 3.20184664 4.55070036 12.47334900 5.59671041 4.52439253 6.93545636 0.79645355 4.51765876 11.09143859 7.99619260 4.52177171 4.15895080 0.79106036 4.52190971 13.86390619 7.99714335 4.51674071 9.70261422 5.59297282 4.52519931 8.32175086 3.18908985 4.51139187 6.93388402 5.60005952 4.51810152 11.09183833 3.19300017 4.51753819 8.31557823 7.99597071 4.52318162 1.38575945 0.79734150 4.51689149 5.54190299 7.99998387 4.51447723 9.70366221 0.79459171 4.52796336 6.95714084 3.98618276 6.78153179 5.55639429 1.56539869 6.81354406 4.15952588 3.98146409 6.88237183 8.32291183 1.58487589 6.83364832 5.55894161 6.40832238 6.81174077 15.24837163 8.79123041 6.82662897 13.85126868 6.40468714 6.81986906 12.47862969 8.78770424 6.82381873 2.76625561 1.56654819 6.81621804 12.45478953 3.99071526 6.82008521 11.08903739 1.58728415 6.82637912 9.70833124 3.98801166 6.82861848 9.70508948 8.78237030 6.82502789 8.32319981 6.39080668 6.83756691 6.93285654 8.78811423 6.82309591 11.08684168 6.39075406 6.82754964 7.22431523 3.38462659 9.60608262 7.22277265 4.89774731 9.24116082 5.17783846 4.14091259 9.38750478 3.78637641 4.90838322 9.32167754 6.76330219 4.22929589 9.79559295 4.21386211 4.05243270 9.11877260 8.49237825 4.47667959 11.73798449 6.44500627 5.71963687 12.49492296 7.03949954 4.52671781 11.96330627 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4762 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4220480E+04 (-0.2538520E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.659780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004251 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792904 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -400307.94269347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.18249927 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00076092 eigenvalues EBANDS = 2458.40460990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.48047065 eV energy without entropy = 4220.47970972 energy(sigma->0) = 4220.48021701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4325554E+04 (-0.3928202E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.659780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004251 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792904 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -400307.94269347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.18249927 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00276442 eigenvalues EBANDS = -1867.14588811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.07355271 eV energy without entropy = -105.07078829 energy(sigma->0) = -105.07263124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3213640E+03 (-0.3009294E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.659780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004251 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792904 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -400307.94269347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.18249927 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00960284 eigenvalues EBANDS = -2188.52228607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.43758341 eV energy without entropy = -426.44718625 energy(sigma->0) = -426.44078436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8537870E+01 (-0.8396027E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.659780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004251 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792904 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -400307.94269347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.18249927 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01637019 eigenvalues EBANDS = -2197.06692376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.97545374 eV energy without entropy = -434.99182394 energy(sigma->0) = -434.98091047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.2908163E+00 (-0.2901256E+00) number of electron 674.0000014 magnetization 69.8846359 augmentation part 188.3663750 magnetization 53.5935740 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.659780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10071E+02 rms(broyden)= 0.10071E+02 rms(prec ) = 0.10144E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792904 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -400307.94269347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.18249927 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01614927 eigenvalues EBANDS = -2197.35751916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.26627007 eV energy without entropy = -435.28241934 energy(sigma->0) = -435.27165316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9688 total energy-change (2. order) : 0.4611228E+02 (-0.1071742E+02) number of electron 674.0000015 magnetization 67.2355383 augmentation part 199.6998536 magnetization 50.8837889 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.900718 electrons x Angstroem Tr[quadrupol] -14388.338146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023735 eV added-field ion interaction 16.315444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73965E+01 rms(broyden)= 0.73957E+01 rms(prec ) = 0.79665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8623 0.8623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.94389013 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399454.05944344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.37319941 PAW double counting = 52161.73067094 -50453.92866393 entropy T*S EENTRO = 0.01188138 eigenvalues EBANDS = -2936.56096159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.15398582 eV energy without entropy = -389.16586720 energy(sigma->0) = -389.15794628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11452 total energy-change (2. order) :-0.4448958E+03 (-0.4752691E+02) number of electron 674.0000014 magnetization 65.7554902 augmentation part 181.2004412 magnetization 44.8319759 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -7.016862 electrons x Angstroem Tr[quadrupol] -14412.073620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.440420 eV added-field ion interaction -106.166551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15132E+02 rms(broyden)= 0.15132E+02 rms(prec ) = 0.20454E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5862 1.0248 0.1477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1246.04520950 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -400375.02918493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.40920019 PAW double counting = 55933.03770731 -54256.31181300 entropy T*S EENTRO = 0.00938050 eigenvalues EBANDS = -2296.54571392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -834.04977308 eV energy without entropy = -834.05915358 energy(sigma->0) = -834.05289992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9963 total energy-change (2. order) : 0.3384319E+03 (-0.1140176E+02) number of electron 674.0000015 magnetization 62.7536627 augmentation part 195.1100294 magnetization 51.1219387 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.542613 electrons x Angstroem Tr[quadrupol] -14408.634161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.069617 eV added-field ion interaction 37.147784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90927E+01 rms(broyden)= 0.90924E+01 rms(prec ) = 0.10260E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6260 1.3887 0.3351 0.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.73034698 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -400150.00357766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.91701022 PAW double counting = 57866.05532826 -56213.55960280 entropy T*S EENTRO = -0.00258900 eigenvalues EBANDS = -2303.09024698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.61788970 eV energy without entropy = -495.61530071 energy(sigma->0) = -495.61702670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) : 0.8297472E+02 (-0.7197793E+01) number of electron 674.0000015 magnetization 59.9427283 augmentation part 200.5644157 magnetization 49.7812950 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.583735 electrons x Angstroem Tr[quadrupol] -14385.819779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009969 eV added-field ion interaction -17.540244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56718E+01 rms(broyden)= 0.56716E+01 rms(prec ) = 0.75391E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7194 1.7485 0.6500 0.3577 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.10196779 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399454.74684298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.66542756 PAW double counting = 60828.99603048 -59208.66694641 entropy T*S EENTRO = -0.03094362 eigenvalues EBANDS = -2834.29730077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.64316667 eV energy without entropy = -412.61222304 energy(sigma->0) = -412.63285212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) : 0.3015117E+02 (-0.3856444E+01) number of electron 674.0000015 magnetization 58.0656750 augmentation part 200.1557918 magnetization 43.4617035 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -2.169621 electrons x Angstroem Tr[quadrupol] -14410.492351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.137712 eV added-field ion interaction -65.193463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38259E+01 rms(broyden)= 0.38256E+01 rms(prec ) = 0.52586E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7070 1.9109 0.5775 0.5775 0.3448 0.1244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.32100531 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -400059.15929322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.50474770 PAW double counting = 61547.78131543 -59922.15919101 entropy T*S EENTRO = -0.01100768 eigenvalues EBANDS = -2161.10501553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.49199773 eV energy without entropy = -382.48099005 energy(sigma->0) = -382.48832850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10308 total energy-change (2. order) :-0.5829739E+00 (-0.2023909E+01) number of electron 674.0000016 magnetization 56.5302941 augmentation part 200.4517439 magnetization 40.3687258 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.423148 electrons x Angstroem Tr[quadrupol] -14417.700147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005238 eV added-field ion interaction -15.239912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41784E+01 rms(broyden)= 0.41778E+01 rms(prec ) = 0.53427E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6704 2.1537 0.6054 0.4495 0.4495 0.1253 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.40703042 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -400189.09460170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.82706832 PAW double counting = 62134.80132782 -60512.17083885 entropy T*S EENTRO = -0.01433384 eigenvalues EBANDS = -2079.16606503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07497159 eV energy without entropy = -383.06063775 energy(sigma->0) = -383.07019364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9958 total energy-change (2. order) : 0.9367379E+01 (-0.6182226E+00) number of electron 674.0000015 magnetization 55.5715668 augmentation part 200.5816514 magnetization 40.0775316 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.002280 electrons x Angstroem Tr[quadrupol] -14411.671556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.095730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26573E+01 rms(broyden)= 0.26572E+01 rms(prec ) = 0.32835E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6518 2.0443 0.6144 0.6144 0.4527 0.4527 0.1250 0.2590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74791002 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -400065.40278926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78508921 PAW double counting = 62792.14928077 -61177.04640799 entropy T*S EENTRO = -0.01018082 eigenvalues EBANDS = -2199.26593544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.70759222 eV energy without entropy = -373.69741141 energy(sigma->0) = -373.70419862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) : 0.7112676E+00 (-0.3177224E+00) number of electron 674.0000015 magnetization 54.7400330 augmentation part 200.9648408 magnetization 38.5769946 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.307741 electrons x Angstroem Tr[quadrupol] -14405.859234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002771 eV added-field ion interaction 15.674388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20374E+01 rms(broyden)= 0.20373E+01 rms(prec ) = 0.25692E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6224 2.0621 0.6539 0.6539 0.4308 0.4308 0.1250 0.3755 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.32379805 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399920.91346867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.89745240 PAW double counting = 62448.56364604 -60830.72862977 entropy T*S EENTRO = -0.00150359 eigenvalues EBANDS = -2360.47306038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.99632465 eV energy without entropy = -372.99482106 energy(sigma->0) = -372.99582345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10260 total energy-change (2. order) :-0.1074670E+01 (-0.1535129E+00) number of electron 674.0000015 magnetization 52.8601557 augmentation part 200.9899073 magnetization 37.3741470 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.379648 electrons x Angstroem Tr[quadrupol] -14401.740797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004217 eV added-field ion interaction 18.204124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13007E+01 rms(broyden)= 0.13006E+01 rms(prec ) = 0.14049E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6535 2.1289 0.8757 0.8757 0.5586 0.4191 0.4191 0.1250 0.2689 0.2105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.85208787 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399835.88822125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.08363155 PAW double counting = 62455.33887755 -60837.69249204 entropy T*S EENTRO = -0.01267801 eigenvalues EBANDS = -2446.08764160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.07099466 eV energy without entropy = -374.05831665 energy(sigma->0) = -374.06676866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10512 total energy-change (2. order) :-0.6739740E+01 (-0.1628112E+00) number of electron 674.0000015 magnetization 50.4935647 augmentation part 201.0644257 magnetization 35.4110012 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.481499 electrons x Angstroem Tr[quadrupol] -14396.246804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006783 eV added-field ion interaction 20.214671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17348E+01 rms(broyden)= 0.17347E+01 rms(prec ) = 0.21261E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6502 2.0243 0.9488 0.9488 0.6105 0.6105 0.3881 0.3881 0.1250 0.2470 0.2111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.86006904 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399739.32002000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.82899656 PAW double counting = 62624.90707511 -61008.85150579 entropy T*S EENTRO = -0.01461812 eigenvalues EBANDS = -2545.55617255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.81073447 eV energy without entropy = -380.79611635 energy(sigma->0) = -380.80586177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10604 total energy-change (2. order) :-0.3305668E+01 (-0.1635290E+00) number of electron 674.0000015 magnetization 48.2361562 augmentation part 200.5978457 magnetization 32.9055927 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.495801 electrons x Angstroem Tr[quadrupol] -14397.106670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007191 eV added-field ion interaction 13.418706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13561E+01 rms(broyden)= 0.13561E+01 rms(prec ) = 0.16644E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6759 1.6705 1.6705 0.9249 0.7192 0.7192 0.3817 0.3817 0.1250 0.3772 0.2693 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.06369461 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399793.35879686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.01288620 PAW double counting = 62563.07036870 -60944.23368596 entropy T*S EENTRO = -0.02001075 eigenvalues EBANDS = -2488.98630007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11640285 eV energy without entropy = -384.09639210 energy(sigma->0) = -384.10973260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.4263324E+01 (-0.1670293E+00) number of electron 674.0000015 magnetization 45.8739740 augmentation part 200.2123384 magnetization 30.8080618 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.423859 electrons x Angstroem Tr[quadrupol] -14398.944205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005256 eV added-field ion interaction 11.471628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93558E+00 rms(broyden)= 0.93555E+00 rms(prec ) = 0.10497E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6974 1.9255 1.9255 0.9555 0.6836 0.6836 0.6481 0.3706 0.3706 0.1250 0.2643 0.2282 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.11855277 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399849.85719606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.86762403 PAW double counting = 62449.84996519 -60828.53485054 entropy T*S EENTRO = -0.00181774 eigenvalues EBANDS = -2434.15744607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.37972715 eV energy without entropy = -388.37790941 energy(sigma->0) = -388.37912124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10382 total energy-change (2. order) :-0.2845214E+01 (-0.7679708E-01) number of electron 674.0000015 magnetization 43.9924744 augmentation part 200.2036078 magnetization 29.5202330 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.528462 electrons x Angstroem Tr[quadrupol] -14398.257247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008170 eV added-field ion interaction 11.149199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67404E+00 rms(broyden)= 0.67403E+00 rms(prec ) = 0.74755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6965 2.0241 2.0241 0.9707 0.6743 0.6743 0.6836 0.3982 0.3982 0.3851 0.1250 0.2530 0.2530 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.79320921 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399840.24016705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.79882070 PAW double counting = 62462.65105148 -60841.78110978 entropy T*S EENTRO = -0.00451750 eigenvalues EBANDS = -2443.77766976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.22494142 eV energy without entropy = -391.22042393 energy(sigma->0) = -391.22343559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10721 total energy-change (2. order) :-0.2957866E+01 (-0.6129490E-01) number of electron 674.0000015 magnetization 41.8304725 augmentation part 200.3149899 magnetization 28.1116744 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.657754 electrons x Angstroem Tr[quadrupol] -14397.485793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012657 eV added-field ion interaction 29.576836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66784E+00 rms(broyden)= 0.66783E+00 rms(prec ) = 0.74939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7058 2.1464 2.1464 0.7183 0.7183 0.8431 0.8431 0.5871 0.3909 0.3909 0.1250 0.2889 0.2643 0.2270 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.21635905 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399800.89117557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.57471126 PAW double counting = 62434.57495511 -60814.23514301 entropy T*S EENTRO = -0.00885598 eigenvalues EBANDS = -2501.74909946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.18280731 eV energy without entropy = -394.17395134 energy(sigma->0) = -394.17985532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11214 total energy-change (2. order) :-0.2621745E+01 (-0.6388181E-01) number of electron 674.0000015 magnetization 38.9799158 augmentation part 200.4364619 magnetization 26.2377801 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.772037 electrons x Angstroem Tr[quadrupol] -14396.259095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017437 eV added-field ion interaction 37.019245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65769E+00 rms(broyden)= 0.65768E+00 rms(prec ) = 0.72857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7138 2.2310 2.2310 1.0044 1.0044 0.7322 0.7322 0.4881 0.4881 0.3794 0.3794 0.1250 0.2635 0.2444 0.2143 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.65398836 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399761.43157910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.74136331 PAW double counting = 62353.21412819 -60732.80447804 entropy T*S EENTRO = -0.01619567 eigenvalues EBANDS = -2549.49722067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.80455234 eV energy without entropy = -396.78835667 energy(sigma->0) = -396.79915379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11656 total energy-change (2. order) :-0.2817696E+01 (-0.8694544E-01) number of electron 674.0000015 magnetization 35.5935364 augmentation part 200.4998700 magnetization 24.0558445 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.893525 electrons x Angstroem Tr[quadrupol] -14395.211872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023357 eV added-field ion interaction 45.510536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66656E+00 rms(broyden)= 0.66655E+00 rms(prec ) = 0.73547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7508 2.3375 2.3375 1.2833 1.2833 0.6880 0.6880 0.6333 0.6333 0.3799 0.3799 0.1250 0.3478 0.2524 0.2501 0.1912 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.13935931 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399726.86418332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.90461297 PAW double counting = 62266.93941435 -60646.30929385 entropy T*S EENTRO = -0.01657071 eigenvalues EBANDS = -2593.75102833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.62224831 eV energy without entropy = -399.60567760 energy(sigma->0) = -399.61672474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11799 total energy-change (2. order) :-0.2999437E+01 (-0.9276059E-01) number of electron 674.0000015 magnetization 30.2097077 augmentation part 200.4140014 magnetization 19.8268338 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.950383 electrons x Angstroem Tr[quadrupol] -14394.303501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026424 eV added-field ion interaction 42.735342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68259E+00 rms(broyden)= 0.68259E+00 rms(prec ) = 0.77867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8506 3.8748 2.2642 1.4753 1.4753 0.6961 0.6961 0.6801 0.6801 0.5280 0.3819 0.3819 0.1250 0.3082 0.2585 0.2418 0.1908 0.2023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.36109821 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399712.31728965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.81706698 PAW double counting = 62212.40866599 -60591.54835192 entropy T*S EENTRO = -0.01579936 eigenvalues EBANDS = -2606.66251732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.62168580 eV energy without entropy = -402.60588643 energy(sigma->0) = -402.61641934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12817 total energy-change (2. order) :-0.4206305E+01 (-0.1785299E+00) number of electron 674.0000015 magnetization 25.3079064 augmentation part 200.2302684 magnetization 17.3049543 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.909786 electrons x Angstroem Tr[quadrupol] -14394.436015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024215 eV added-field ion interaction 40.909819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80215E+00 rms(broyden)= 0.80214E+00 rms(prec ) = 0.93360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8909 4.8988 2.3974 1.5303 1.5303 0.7060 0.7060 0.6896 0.6896 0.5755 0.3798 0.3798 0.1250 0.3235 0.2577 0.2398 0.2199 0.1905 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.53778487 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399711.59890561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.79910460 PAW double counting = 62119.32190247 -60498.01566181 entropy T*S EENTRO = -0.03038916 eigenvalues EBANDS = -2607.17726753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.82799090 eV energy without entropy = -406.79760174 energy(sigma->0) = -406.81786118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12396 total energy-change (2. order) :-0.2453606E+01 (-0.1163438E+00) number of electron 674.0000015 magnetization 24.3025682 augmentation part 200.1083021 magnetization 18.5380534 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.845133 electrons x Angstroem Tr[quadrupol] -14397.033005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020896 eV added-field ion interaction 70.782897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70418E+00 rms(broyden)= 0.70417E+00 rms(prec ) = 0.78392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8451 4.9079 2.3997 1.5315 1.5315 0.7061 0.7061 0.6899 0.6899 0.5744 0.3798 0.3798 0.1250 0.3234 0.2578 0.2398 0.2189 0.1905 0.1960 0.0084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.41418183 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399722.53692607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.87851110 PAW double counting = 62003.94565196 -60382.01044888 entropy T*S EENTRO = -0.02547546 eigenvalues EBANDS = -2627.28253280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.28159704 eV energy without entropy = -409.25612158 energy(sigma->0) = -409.27310522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10523 total energy-change (2. order) :-0.5597750E+00 (-0.7072174E-02) number of electron 674.0000015 magnetization 25.2186280 augmentation part 200.0809382 magnetization 19.9340499 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.840212 electrons x Angstroem Tr[quadrupol] -14398.157119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020653 eV added-field ion interaction 85.411978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65284E+00 rms(broyden)= 0.65284E+00 rms(prec ) = 0.71364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8324 4.9085 2.3814 1.5136 1.5136 0.7065 0.7065 0.6859 0.6859 0.4220 0.5954 0.3791 0.3791 0.1250 0.3304 0.2578 0.2464 0.2464 0.1979 0.1903 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1439.04350498 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399726.68986095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.38715993 PAW double counting = 61980.47131460 -60358.40111819 entropy T*S EENTRO = -0.02358460 eigenvalues EBANDS = -2637.96422902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.84137200 eV energy without entropy = -409.81778740 energy(sigma->0) = -409.83351046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) : 0.3609078E+00 (-0.2864200E-02) number of electron 674.0000015 magnetization 26.2451108 augmentation part 200.1006673 magnetization 20.4620341 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.892803 electrons x Angstroem Tr[quadrupol] -14398.298230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023319 eV added-field ion interaction 98.749537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63373E+00 rms(broyden)= 0.63373E+00 rms(prec ) = 0.68378E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8453 4.8277 2.3638 1.2807 1.4970 1.4970 0.7084 0.7084 0.6906 0.6906 0.5666 0.3766 0.3766 0.1250 0.3317 0.3317 0.3123 0.2584 0.2404 0.1909 0.2026 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1452.37839836 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399722.18655127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.66614335 PAW double counting = 61994.82659863 -60372.81636213 entropy T*S EENTRO = -0.02821433 eigenvalues EBANDS = -2655.65591804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.48046417 eV energy without entropy = -409.45224984 energy(sigma->0) = -409.47105939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10426 total energy-change (2. order) : 0.2851922E+00 (-0.2505858E-02) number of electron 674.0000015 magnetization 29.4742887 augmentation part 200.1185102 magnetization 23.0919506 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.892238 electrons x Angstroem Tr[quadrupol] -14396.549623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023290 eV added-field ion interaction 69.403924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62513E+00 rms(broyden)= 0.62513E+00 rms(prec ) = 0.67938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9085 4.7794 3.0097 2.2882 1.4733 1.4733 0.7134 0.7134 0.7144 0.7144 0.5533 0.5533 0.4717 0.3814 0.3814 0.1250 0.3197 0.2578 0.2578 0.2417 0.2014 0.1908 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.03281454 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399716.93367729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.92220868 PAW double counting = 62004.09018925 -60382.07582390 entropy T*S EENTRO = -0.03073225 eigenvalues EBANDS = -2631.53569228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.19527197 eV energy without entropy = -409.16453971 energy(sigma->0) = -409.18502788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12608 total energy-change (2. order) : 0.8849449E+00 (-0.1279972E-01) number of electron 674.0000015 magnetization 32.7817450 augmentation part 200.1458729 magnetization 24.5788930 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.985752 electrons x Angstroem Tr[quadrupol] -14394.857158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028427 eV added-field ion interaction 59.031312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59306E+00 rms(broyden)= 0.59305E+00 rms(prec ) = 0.63425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 4.8939 4.4935 2.2947 1.4540 1.4540 0.7167 0.7167 0.7060 0.7060 0.6720 0.6720 0.5391 0.3800 0.3800 0.1250 0.3317 0.2777 0.2616 0.2410 0.2302 0.1908 0.2018 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.65506500 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399705.84699218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.83572040 PAW double counting = 62049.58169437 -60427.72447623 entropy T*S EENTRO = -0.02532409 eigenvalues EBANDS = -2632.12145565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.31032710 eV energy without entropy = -408.28500300 energy(sigma->0) = -408.30188573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12960 total energy-change (2. order) : 0.2375432E+00 (-0.1092092E-01) number of electron 674.0000015 magnetization 37.4622429 augmentation part 200.1594981 magnetization 27.7655323 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.062139 electrons x Angstroem Tr[quadrupol] -14393.802475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033004 eV added-field ion interaction 54.098647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60060E+00 rms(broyden)= 0.60060E+00 rms(prec ) = 0.62736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9985 5.9448 4.8650 2.3703 1.4447 1.4447 0.7131 0.7131 0.7639 0.7639 0.6812 0.6812 0.5720 0.3794 0.3794 0.3413 0.1250 0.3010 0.2621 0.2424 0.2424 0.2020 0.1908 0.1698 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.71782358 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399697.14514148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.31870092 PAW double counting = 62085.64733964 -60463.89171966 entropy T*S EENTRO = -0.00927137 eigenvalues EBANDS = -2636.04595683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.07278393 eV energy without entropy = -408.06351256 energy(sigma->0) = -408.06969347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13393 total energy-change (2. order) : 0.5190299E+00 (-0.1493781E-01) number of electron 674.0000015 magnetization 27.8749607 augmentation part 200.1576014 magnetization 17.3869232 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.168645 electrons x Angstroem Tr[quadrupol] -14392.399993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039955 eV added-field ion interaction 56.036599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74812E+00 rms(broyden)= 0.74812E+00 rms(prec ) = 0.75735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9239 6.2424 2.2471 1.8570 1.8570 1.4078 1.4078 0.7112 0.7112 0.8225 0.8225 0.6951 0.6229 0.6229 0.3795 0.3795 0.3693 0.1250 0.3106 0.2606 0.2499 0.2432 0.2018 0.1906 0.1883 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.64882466 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399678.27267339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.28842218 PAW double counting = 62097.50790981 -60475.64465783 entropy T*S EENTRO = 0.00273786 eigenvalues EBANDS = -2657.41975857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.55375399 eV energy without entropy = -407.55649186 energy(sigma->0) = -407.55466661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14998 total energy-change (2. order) :-0.3471780E+01 (-0.6359973E-01) number of electron 674.0000015 magnetization 20.3939932 augmentation part 200.0795408 magnetization 12.5208517 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.891690 electrons x Angstroem Tr[quadrupol] -14397.492711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023261 eV added-field ion interaction 74.682186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48759E+00 rms(broyden)= 0.48757E+00 rms(prec ) = 0.49654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0451 8.7864 2.1766 2.1766 2.2505 1.4060 1.4060 1.0624 1.0624 0.7085 0.7085 0.6482 0.6482 0.5403 0.5403 0.3798 0.3798 0.1250 0.3501 0.3080 0.2580 0.2580 0.2414 0.2017 0.1907 0.1881 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.31110540 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399732.78485222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.53929605 PAW double counting = 62021.49912983 -60399.43794858 entropy T*S EENTRO = -0.02606966 eigenvalues EBANDS = -2621.46163607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.02553397 eV energy without entropy = -410.99946431 energy(sigma->0) = -411.01684409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15427 total energy-change (2. order) :-0.2439055E+01 (-0.7686574E-01) number of electron 674.0000015 magnetization 13.7724313 augmentation part 200.0038405 magnetization 9.1322706 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.615723 electrons x Angstroem Tr[quadrupol] -14400.613781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011091 eV added-field ion interaction 58.917315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59880E+00 rms(broyden)= 0.59878E+00 rms(prec ) = 0.63800E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1093 10.7618 2.3381 2.3381 2.1896 1.4497 1.4497 1.1254 1.1254 0.7087 0.7087 0.6710 0.6710 0.5254 0.5254 0.3798 0.3798 0.1250 0.3558 0.3349 0.2815 0.2613 0.2499 0.2428 0.2017 0.1714 0.1907 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.55840372 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399777.44284766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.37278984 PAW double counting = 61942.80144933 -60320.45874873 entropy T*S EENTRO = -0.02461297 eigenvalues EBANDS = -2561.60646348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.46458868 eV energy without entropy = -413.43997571 energy(sigma->0) = -413.45638436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14355 total energy-change (2. order) :-0.6998460E+00 (-0.2927365E-01) number of electron 674.0000015 magnetization 6.9586572 augmentation part 199.9639335 magnetization 4.6334065 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.358314 electrons x Angstroem Tr[quadrupol] -14402.754860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003756 eV added-field ion interaction 35.355396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53529E+00 rms(broyden)= 0.53528E+00 rms(prec ) = 0.56384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1803 13.5143 2.2596 2.2596 2.1240 1.5251 1.5251 1.1484 1.1484 0.7091 0.7091 0.6747 0.6747 0.5364 0.5364 0.3796 0.3796 0.4380 0.3541 0.1250 0.3000 0.2609 0.2470 0.2470 0.2224 0.2017 0.1907 0.1714 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.00382017 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399813.73652087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61437648 PAW double counting = 61917.51525047 -60295.30236436 entropy T*S EENTRO = 0.00005627 eigenvalues EBANDS = -2501.59449408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16443464 eV energy without entropy = -414.16449091 energy(sigma->0) = -414.16445340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14038 total energy-change (2. order) :-0.8629064E+00 (-0.2385115E-01) number of electron 674.0000015 magnetization 2.8827052 augmentation part 199.9632588 magnetization 1.6512098 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.051180 electrons x Angstroem Tr[quadrupol] -14404.618301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction 2.759473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33426E+00 rms(broyden)= 0.33425E+00 rms(prec ) = 0.35250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2003 15.0946 2.1259 2.1259 2.0891 1.6016 1.6016 1.1610 1.1610 0.7098 0.7098 0.6894 0.6894 0.5565 0.5565 0.3791 0.3791 0.1250 0.3819 0.3353 0.3353 0.3126 0.2585 0.2585 0.2405 0.2017 0.1906 0.1713 0.1874 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.41157708 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399848.37140166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71018162 PAW double counting = 61892.22267463 -60270.19393037 entropy T*S EENTRO = 0.01155530 eigenvalues EBANDS = -2434.15343889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02734101 eV energy without entropy = -415.03889632 energy(sigma->0) = -415.03119278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12073 total energy-change (2. order) :-0.2764779E+00 (-0.8049083E-02) number of electron 674.0000015 magnetization 2.9301631 augmentation part 199.9766142 magnetization 2.4961326 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.068540 electrons x Angstroem Tr[quadrupol] -14406.200709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction -4.922443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32333E+00 rms(broyden)= 0.32333E+00 rms(prec ) = 0.35762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1859 15.1921 2.1616 2.1616 2.0108 1.6307 1.6307 1.1629 1.1629 0.7111 0.7111 0.6724 0.6724 0.5753 0.5753 0.5184 0.5184 0.3799 0.3799 0.3623 0.1250 0.3127 0.2725 0.2606 0.2507 0.2427 0.2017 0.1907 0.1881 0.1716 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.72960006 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399869.34448776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.40766626 PAW double counting = 61882.81038535 -60260.95177166 entropy T*S EENTRO = 0.00890571 eigenvalues EBANDS = -2405.29955814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30381891 eV energy without entropy = -415.31272462 energy(sigma->0) = -415.30678748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10481 total energy-change (2. order) :-0.1582575E+00 (-0.1214159E-02) number of electron 674.0000015 magnetization 3.5752798 augmentation part 199.9865317 magnetization 3.1897353 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.070621 electrons x Angstroem Tr[quadrupol] -14406.226327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction -5.704013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29812E+00 rms(broyden)= 0.29812E+00 rms(prec ) = 0.33874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 16.4029 2.2497 2.2497 2.0705 2.0705 1.5089 1.2018 1.2018 0.8560 0.8560 0.7092 0.7092 0.6403 0.6403 0.5760 0.5760 0.3796 0.3796 0.4104 0.3740 0.1250 0.3062 0.2669 0.2556 0.2556 0.2412 0.2017 0.1907 0.1873 0.1713 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.94802119 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399866.55377466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.20389467 PAW double counting = 61907.19114109 -60285.56409691 entropy T*S EENTRO = 0.00753900 eigenvalues EBANDS = -2407.03024205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46207639 eV energy without entropy = -415.46961539 energy(sigma->0) = -415.46458939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11540 total energy-change (2. order) :-0.4948588E+00 (-0.3732911E-02) number of electron 674.0000015 magnetization 1.7193662 augmentation part 200.0153024 magnetization 1.2737625 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.090799 electrons x Angstroem Tr[quadrupol] -14405.899029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000241 eV added-field ion interaction -7.604711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20340E+00 rms(broyden)= 0.20339E+00 rms(prec ) = 0.22513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3435 20.0743 2.4410 2.4410 2.0122 2.0122 1.3615 1.3615 1.3661 0.7088 0.7088 0.8026 0.8026 0.7124 0.7124 0.5694 0.5509 0.5509 0.3796 0.3796 0.3644 0.1250 0.3310 0.3063 0.2580 0.2580 0.2428 0.2409 0.2017 0.1907 0.1872 0.1713 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.04722818 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399853.02167235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.49342791 PAW double counting = 61973.51132302 -60352.52877957 entropy T*S EENTRO = 0.00502237 eigenvalues EBANDS = -2417.79892601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95693518 eV energy without entropy = -415.96195755 energy(sigma->0) = -415.95860930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11469 total energy-change (2. order) :-0.2549374E+00 (-0.2736344E-02) number of electron 674.0000015 magnetization 1.0181571 augmentation part 200.0588175 magnetization 0.9374452 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.187095 electrons x Angstroem Tr[quadrupol] -14406.560877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001024 eV added-field ion interaction -8.971229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15116E+00 rms(broyden)= 0.15116E+00 rms(prec ) = 0.16352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 21.6649 2.5172 2.5172 1.9388 1.9388 1.4742 1.3817 1.3817 0.8518 0.8518 0.7102 0.7102 0.7659 0.7659 0.5367 0.5367 0.5368 0.5368 0.3797 0.3797 0.3621 0.1250 0.3190 0.2968 0.2573 0.2573 0.2425 0.2368 0.2017 0.1907 0.1872 0.1713 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.67992760 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399848.48286362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03263907 PAW double counting = 61972.31893676 -60351.59791333 entropy T*S EENTRO = 0.00426045 eigenvalues EBANDS = -2420.50230080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21187260 eV energy without entropy = -416.21613306 energy(sigma->0) = -416.21329276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10398 total energy-change (2. order) :-0.1224934E+00 (-0.8006031E-03) number of electron 674.0000015 magnetization 0.9304943 augmentation part 200.0711057 magnetization 0.9714421 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.164982 electrons x Angstroem Tr[quadrupol] -14406.551800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000796 eV added-field ion interaction -10.372098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16193E+00 rms(broyden)= 0.16193E+00 rms(prec ) = 0.18595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 22.1259 2.5776 2.5776 1.9413 1.9413 1.5574 1.3788 1.3788 0.9242 0.9242 0.7106 0.7106 0.7670 0.7670 0.5460 0.5460 0.5573 0.5573 0.3797 0.3797 0.1250 0.3520 0.3406 0.2999 0.2623 0.2564 0.2534 0.2408 0.2311 0.2017 0.1907 0.1872 0.1713 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.27928575 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399845.28099660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.86254213 PAW double counting = 61962.61990698 -60341.87394186 entropy T*S EENTRO = 0.00441795 eigenvalues EBANDS = -2422.28102162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33436599 eV energy without entropy = -416.33878394 energy(sigma->0) = -416.33583864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10441 total energy-change (2. order) :-0.7541990E-01 (-0.4816044E-03) number of electron 674.0000015 magnetization 1.0330971 augmentation part 200.0777873 magnetization 1.0805517 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.141750 electrons x Angstroem Tr[quadrupol] -14406.279293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000588 eV added-field ion interaction -9.757443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15119E+00 rms(broyden)= 0.15119E+00 rms(prec ) = 0.17743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 22.2318 2.6248 2.6248 1.9513 1.9513 1.6278 1.3777 1.3777 0.9595 0.9595 0.7110 0.7110 0.7850 0.7850 0.5670 0.5670 0.5245 0.5245 0.5037 0.3796 0.3796 0.3665 0.1250 0.3131 0.3029 0.2575 0.2575 0.2422 0.2382 0.2017 0.1907 0.1872 0.1713 0.1679 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.89414985 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399837.39985440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73854808 PAW double counting = 61963.60654006 -60342.88319853 entropy T*S EENTRO = 0.00385145 eigenvalues EBANDS = -2430.70526367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40978589 eV energy without entropy = -416.41363735 energy(sigma->0) = -416.41106971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10716 total energy-change (2. order) :-0.9992060E-01 (-0.4759679E-03) number of electron 674.0000015 magnetization 1.0706583 augmentation part 200.0855342 magnetization 1.0834683 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.139545 electrons x Angstroem Tr[quadrupol] -14406.027910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000570 eV added-field ion interaction -5.858495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10898E+00 rms(broyden)= 0.10898E+00 rms(prec ) = 0.12157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 22.4117 2.6401 2.6401 1.9623 1.9623 1.8978 1.3905 1.3905 1.0625 1.0625 0.7103 0.7103 0.8038 0.8038 0.6703 0.6703 0.5670 0.5670 0.5756 0.3797 0.3797 0.1250 0.3494 0.3388 0.3073 0.2795 0.2570 0.2570 0.2422 0.2371 0.2017 0.1907 0.1872 0.1713 0.1678 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.79311601 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399825.27062449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57143668 PAW double counting = 61967.41495874 -60346.73543380 entropy T*S EENTRO = 0.00331763 eigenvalues EBANDS = -2446.62191855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50970649 eV energy without entropy = -416.51302413 energy(sigma->0) = -416.51081237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11839 total energy-change (2. order) :-0.2395126E+00 (-0.9932730E-03) number of electron 674.0000015 magnetization 0.9849509 augmentation part 200.1106498 magnetization 0.9793875 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.081596 electrons x Angstroem Tr[quadrupol] -14405.066036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000195 eV added-field ion interaction -4.399437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89373E-01 rms(broyden)= 0.89371E-01 rms(prec ) = 0.10035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 22.5187 2.6658 2.6658 1.9687 1.9687 2.1706 1.4359 1.4359 1.0819 1.0819 0.8439 0.8439 0.7098 0.7098 0.6759 0.6759 0.5677 0.5677 0.5654 0.3797 0.3797 0.1250 0.3874 0.3663 0.3387 0.3035 0.2707 0.2579 0.2554 0.2424 0.2368 0.2017 0.1907 0.1872 0.1713 0.1678 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.25254820 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399799.89917418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21618624 PAW double counting = 61968.02883946 -60347.39144511 entropy T*S EENTRO = 0.00272958 eigenvalues EBANDS = -2473.29434458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74921912 eV energy without entropy = -416.75194870 energy(sigma->0) = -416.75012898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11389 total energy-change (2. order) :-0.1114930E+00 (-0.6142923E-03) number of electron 674.0000015 magnetization 1.0245254 augmentation part 200.1303831 magnetization 1.0169022 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.034558 electrons x Angstroem Tr[quadrupol] -14404.289087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -1.347744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70176E-01 rms(broyden)= 0.70174E-01 rms(prec ) = 0.78479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 22.5063 2.8655 2.8655 2.3338 1.9689 1.9689 1.5085 1.5085 1.1371 1.1371 0.8881 0.8881 0.7100 0.7100 0.7039 0.7039 0.6038 0.6038 0.6120 0.6120 0.3797 0.3797 0.3602 0.3602 0.1250 0.3084 0.2955 0.2581 0.2581 0.2530 0.2420 0.2363 0.2017 0.1907 0.1872 0.1713 0.1678 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.30440144 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399777.91697263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01660090 PAW double counting = 61968.23886215 -60347.62734950 entropy T*S EENTRO = 0.00250299 eigenvalues EBANDS = -2498.21419878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86071215 eV energy without entropy = -416.86321514 energy(sigma->0) = -416.86154648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12361 total energy-change (2. order) :-0.1695055E+00 (-0.1168754E-02) number of electron 674.0000015 magnetization 1.1934449 augmentation part 200.1563286 magnetization 1.1317082 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.063564 electrons x Angstroem Tr[quadrupol] -14402.831782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction 2.668583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52976E-01 rms(broyden)= 0.52974E-01 rms(prec ) = 0.60158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 22.4475 3.7231 2.6847 1.9662 1.9662 1.6997 1.6997 1.6797 1.3290 1.3290 0.7102 0.7102 0.7949 0.7949 0.7359 0.7359 0.6713 0.6713 0.6075 0.6075 0.3797 0.3797 0.4395 0.1250 0.3530 0.3357 0.3100 0.2929 0.2579 0.2579 0.2468 0.2429 0.2362 0.2017 0.1907 0.1872 0.1713 0.1678 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.32064475 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399743.08141256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74304770 PAW double counting = 61974.63794750 -60354.08305276 entropy T*S EENTRO = 0.00245192 eigenvalues EBANDS = -2536.90528551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03021769 eV energy without entropy = -417.03266961 energy(sigma->0) = -417.03103499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12011 total energy-change (2. order) :-0.9528937E-01 (-0.8906214E-03) number of electron 674.0000015 magnetization 1.0324696 augmentation part 200.1773687 magnetization 0.8882883 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.153284 electrons x Angstroem Tr[quadrupol] -14401.423349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000687 eV added-field ion interaction 5.977935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43612E-01 rms(broyden)= 0.43608E-01 rms(prec ) = 0.48359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 22.5080 4.5480 2.8262 2.2638 2.2638 1.9691 1.9691 1.3243 1.3243 1.1462 0.9256 0.7101 0.7101 0.8197 0.8197 0.7454 0.6854 0.6854 0.5958 0.5958 0.5872 0.3797 0.3797 0.3643 0.3643 0.1250 0.3234 0.3065 0.2821 0.2575 0.2575 0.2433 0.2433 0.2362 0.2017 0.1907 0.1872 0.1713 0.1678 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.62942778 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399712.19029308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57638046 PAW double counting = 61981.26468222 -60360.75978704 entropy T*S EENTRO = 0.00230993 eigenvalues EBANDS = -2570.98366859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12550706 eV energy without entropy = -417.12781698 energy(sigma->0) = -417.12627703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12117 total energy-change (2. order) :-0.4794093E-01 (-0.9953865E-03) number of electron 674.0000015 magnetization 0.5683507 augmentation part 200.1959996 magnetization 0.3927579 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.237732 electrons x Angstroem Tr[quadrupol] -14399.727212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001653 eV added-field ion interaction 5.724847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39873E-01 rms(broyden)= 0.39870E-01 rms(prec ) = 0.41347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 22.7403 6.6098 2.5575 2.5575 2.5398 1.9698 1.9698 1.3569 1.3569 1.0834 1.0834 0.8441 0.8441 0.7101 0.7101 0.7895 0.7009 0.7009 0.6117 0.6117 0.5544 0.5544 0.3797 0.3797 0.3609 0.3609 0.1250 0.3159 0.3029 0.2799 0.2573 0.2573 0.2430 0.2430 0.2364 0.2017 0.1907 0.1872 0.1713 0.1678 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.37537385 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399679.87053183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47327598 PAW double counting = 61987.63189360 -60367.18358026 entropy T*S EENTRO = 0.00237629 eigenvalues EBANDS = -2602.93769689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17344799 eV energy without entropy = -417.17582428 energy(sigma->0) = -417.17424008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11768 total energy-change (2. order) :-0.3481047E-01 (-0.7243535E-03) number of electron 674.0000015 magnetization 0.3467993 augmentation part 200.2016269 magnetization 0.2259775 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.279111 electrons x Angstroem Tr[quadrupol] -14398.612810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002279 eV added-field ion interaction 5.055775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42452E-01 rms(broyden)= 0.42451E-01 rms(prec ) = 0.45926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 22.9296 7.7231 2.6959 2.6959 2.3239 1.9699 1.9699 1.3824 1.3824 1.1375 0.9619 0.9619 0.8335 0.8335 0.7101 0.7101 0.7189 0.7189 0.6311 0.6311 0.5709 0.5709 0.3797 0.3797 0.3884 0.1250 0.3566 0.3338 0.3091 0.2915 0.2812 0.2574 0.2574 0.2424 0.2424 0.2363 0.2017 0.1907 0.1872 0.1713 0.1678 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.70567642 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399658.40686426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40688060 PAW double counting = 61991.85447315 -60371.43263063 entropy T*S EENTRO = 0.00227550 eigenvalues EBANDS = -2623.67351052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20825846 eV energy without entropy = -417.21053396 energy(sigma->0) = -417.20901696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11005 total energy-change (2. order) :-0.6288675E-01 (-0.2631957E-03) number of electron 674.0000015 magnetization 0.1934619 augmentation part 200.1993603 magnetization 0.1158782 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.283944 electrons x Angstroem Tr[quadrupol] -14398.258200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002359 eV added-field ion interaction 4.296138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32756E-01 rms(broyden)= 0.32755E-01 rms(prec ) = 0.35392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 23.0868 8.0983 2.6852 2.6852 2.3684 1.9693 1.9693 1.3953 1.3953 1.1946 1.1946 0.8965 0.8965 0.7101 0.7101 0.8265 0.8265 0.6634 0.6634 0.6590 0.5835 0.5835 0.5869 0.3797 0.3797 0.1250 0.3648 0.3648 0.3284 0.3101 0.2971 0.2712 0.2573 0.2573 0.2427 0.2427 0.2364 0.2017 0.1907 0.1872 0.1713 0.1678 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.94595909 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399652.22313325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34077573 PAW double counting = 61993.53355900 -60373.10540828 entropy T*S EENTRO = 0.00208162 eigenvalues EBANDS = -2629.10042039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27114521 eV energy without entropy = -417.27322683 energy(sigma->0) = -417.27183908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10881 total energy-change (2. order) :-0.5065526E-01 (-0.1481066E-03) number of electron 674.0000015 magnetization 0.0560483 augmentation part 200.1933496 magnetization 0.0243558 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.270060 electrons x Angstroem Tr[quadrupol] -14398.294952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002134 eV added-field ion interaction 4.086058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24729E-01 rms(broyden)= 0.24729E-01 rms(prec ) = 0.26789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 23.1764 8.6610 2.7057 2.7057 2.4337 1.9688 1.9688 1.4961 1.4961 1.3374 1.3374 0.9683 0.9683 0.8329 0.8329 0.7101 0.7101 0.6777 0.6777 0.5966 0.5966 0.5987 0.5987 0.3797 0.3797 0.4387 0.1250 0.3555 0.3555 0.3218 0.3043 0.2868 0.2668 0.2573 0.2573 0.2426 0.2426 0.2363 0.2017 0.1907 0.1872 0.1713 0.1678 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.73610412 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399653.56736966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29733915 PAW double counting = 61995.59006998 -60375.16658765 entropy T*S EENTRO = 0.00206667 eigenvalues EBANDS = -2627.54886436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32180047 eV energy without entropy = -417.32386714 energy(sigma->0) = -417.32248936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11365 total energy-change (2. order) :-0.4974182E-01 (-0.1690718E-03) number of electron 674.0000015 magnetization -0.0857585 augmentation part 200.1875045 magnetization -0.0769973 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.256268 electrons x Angstroem Tr[quadrupol] -14398.314947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001921 eV added-field ion interaction 4.641997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20212E-01 rms(broyden)= 0.20212E-01 rms(prec ) = 0.22050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 23.4882 7.6398 2.8567 1.8564 1.8564 1.9526 1.9526 1.9506 1.1597 1.1597 0.8945 0.8945 0.8298 0.8298 0.6802 0.6802 0.6039 0.6039 0.5595 0.5595 0.4710 0.3655 0.3655 0.1458 0.3405 0.3184 0.1655 0.1681 0.1742 0.2965 0.1867 0.1962 0.2122 0.2762 0.2631 0.2598 0.2423 0.2423 0.2427 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.29225592 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399654.20424133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25276467 PAW double counting = 61997.72395132 -60377.30920497 entropy T*S EENTRO = 0.00185954 eigenvalues EBANDS = -2627.46436871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37154228 eV energy without entropy = -417.37340182 energy(sigma->0) = -417.37216213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11442 total energy-change (2. order) : 0.1632046E-02 (-0.1386722E-03) number of electron 674.0000015 magnetization 0.0688048 augmentation part 200.1753476 magnetization 0.1089296 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.230704 electrons x Angstroem Tr[quadrupol] -14399.110661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001557 eV added-field ion interaction 15.192299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15496E-01 rms(broyden)= 0.15495E-01 rms(prec ) = 0.17347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 23.1884 8.8543 2.8676 1.8878 1.8878 2.2025 2.2025 1.6045 1.2692 1.2692 0.8675 0.8675 0.8587 0.8587 0.7208 0.7208 0.6437 0.6437 0.5584 0.5584 0.4773 0.4042 0.3618 0.3618 0.1493 0.3302 0.3126 0.1655 0.1683 0.1753 0.2953 0.1866 0.1963 0.2130 0.2738 0.2611 0.2525 0.2431 0.2431 0.2425 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.84292229 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399662.18884793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29400547 PAW double counting = 61989.36256394 -60368.85948893 entropy T*S EENTRO = 0.00211090 eigenvalues EBANDS = -2630.15861725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36991024 eV energy without entropy = -417.37202114 energy(sigma->0) = -417.37061387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11360 total energy-change (2. order) :-0.4160698E-01 (-0.1133908E-03) number of electron 674.0000015 magnetization 0.1001122 augmentation part 200.1689153 magnetization 0.1042199 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.219985 electrons x Angstroem Tr[quadrupol] -14399.240304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001416 eV added-field ion interaction 19.080866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99135E-02 rms(broyden)= 0.99123E-02 rms(prec ) = 0.12309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4794 23.0705 9.8073 2.8683 1.8931 1.8931 2.3056 2.3056 1.7671 1.3480 1.3480 0.9480 0.9480 0.8511 0.8511 0.6891 0.6891 0.6974 0.6974 0.5511 0.5511 0.5540 0.4704 0.3794 0.3623 0.3623 0.1502 0.3146 0.3146 0.1655 0.1685 0.1755 0.1868 0.1964 0.2940 0.2156 0.2732 0.2605 0.2523 0.2380 0.2380 0.2410 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.73162999 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399662.05472380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25992572 PAW double counting = 61989.20734975 -60368.68281523 entropy T*S EENTRO = 0.00202444 eigenvalues EBANDS = -2634.21034935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41151721 eV energy without entropy = -417.41354165 energy(sigma->0) = -417.41219202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) :-0.3289842E-01 (-0.4162722E-04) number of electron 674.0000015 magnetization 0.0901264 augmentation part 200.1669626 magnetization 0.0803830 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.210746 electrons x Angstroem Tr[quadrupol] -14399.313188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001299 eV added-field ion interaction 20.165845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11316E-01 rms(broyden)= 0.11316E-01 rms(prec ) = 0.15365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4814 23.1413 10.3629 2.8790 2.4036 2.4036 1.9118 1.9118 1.7739 1.3928 1.3928 0.9838 0.9838 0.8655 0.8655 0.6728 0.6728 0.7665 0.6788 0.5540 0.5540 0.5795 0.4736 0.4566 0.3638 0.3584 0.3584 0.1504 0.3271 0.3113 0.1655 0.1685 0.1755 0.1867 0.1965 0.2941 0.2150 0.2729 0.2608 0.2528 0.2412 0.2412 0.2406 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.81672618 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399662.63563499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23042108 PAW double counting = 61987.22747971 -60366.68863925 entropy T*S EENTRO = 0.00206486 eigenvalues EBANDS = -2634.73227449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44441563 eV energy without entropy = -417.44648049 energy(sigma->0) = -417.44510392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10368 total energy-change (2. order) :-0.2759673E-01 (-0.2531728E-04) number of electron 674.0000015 magnetization -0.0070980 augmentation part 200.1673903 magnetization -0.0199825 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.202758 electrons x Angstroem Tr[quadrupol] -14399.346727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001203 eV added-field ion interaction 20.006506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99194E-02 rms(broyden)= 0.99192E-02 rms(prec ) = 0.13862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4965 23.2984 10.9829 2.9495 2.5111 2.5111 1.8904 1.8904 1.5302 1.5302 1.4333 1.4333 0.9590 0.9590 0.8570 0.8570 0.6846 0.6846 0.6849 0.6849 0.5572 0.5572 0.5787 0.4639 0.3893 0.3621 0.3621 0.1502 0.3331 0.3128 0.1654 0.1684 0.1755 0.1867 0.1966 0.3015 0.2922 0.2141 0.2724 0.2612 0.2538 0.2369 0.2414 0.2414 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.65748316 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399663.40250244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20365919 PAW double counting = 61985.23470781 -60364.69020434 entropy T*S EENTRO = 0.00208728 eigenvalues EBANDS = -2633.81268430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47201236 eV energy without entropy = -417.47409964 energy(sigma->0) = -417.47270812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11069 total energy-change (2. order) :-0.2127154E-01 (-0.2621936E-04) number of electron 674.0000015 magnetization 0.0268773 augmentation part 200.1694807 magnetization 0.0292516 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.190315 electrons x Angstroem Tr[quadrupol] -14399.391790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001060 eV added-field ion interaction 18.778719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74866E-02 rms(broyden)= 0.74863E-02 rms(prec ) = 0.10007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 17.8539 8.8151 2.6604 2.0573 2.0573 2.1916 2.1916 1.9221 1.0954 1.0954 1.1161 0.7977 0.7977 0.7629 0.6526 0.6526 0.5745 0.5745 0.5824 0.4698 0.4437 0.4437 0.1401 0.3762 0.3676 0.1745 0.1692 0.1657 0.1870 0.2015 0.2134 0.3282 0.3096 0.2949 0.2893 0.2561 0.2715 0.2389 0.2428 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.42984000 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399665.00822927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18104824 PAW double counting = 61983.44009061 -60362.90286054 entropy T*S EENTRO = 0.00217295 eigenvalues EBANDS = -2630.97078717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49328390 eV energy without entropy = -417.49545685 energy(sigma->0) = -417.49400822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9303 total energy-change (2. order) : 0.4940644E-03 (-0.6127557E-05) number of electron 674.0000015 magnetization 0.0362252 augmentation part 200.1695120 magnetization 0.0340502 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.187286 electrons x Angstroem Tr[quadrupol] -14399.435972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001026 eV added-field ion interaction 18.479796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40677E-02 rms(broyden)= 0.40674E-02 rms(prec ) = 0.51605E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3570 17.7901 9.1709 2.6883 2.0411 2.0411 2.3023 2.3023 2.0848 1.3658 1.0256 1.0256 0.7994 0.7994 0.8225 0.6688 0.6374 0.6374 0.5821 0.5821 0.6069 0.4330 0.4330 0.1368 0.3773 0.3773 0.1656 0.1693 0.1737 0.1870 0.2014 0.2147 0.3411 0.3255 0.3088 0.2929 0.2765 0.2688 0.2563 0.2390 0.2430 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.13095053 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399666.09871935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18430309 PAW double counting = 61984.55208193 -60364.02459690 entropy T*S EENTRO = 0.00222229 eigenvalues EBANDS = -2629.57447270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49278984 eV energy without entropy = -417.49501213 energy(sigma->0) = -417.49353060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8700 total energy-change (2. order) :-0.3764822E-02 (-0.6080060E-05) number of electron 674.0000015 magnetization 0.0109666 augmentation part 200.1690066 magnetization 0.0052439 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.182832 electrons x Angstroem Tr[quadrupol] -14399.176021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000978 eV added-field ion interaction 12.039786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29282E-02 rms(broyden)= 0.29279E-02 rms(prec ) = 0.31984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 17.9484 9.2168 2.0674 2.0674 2.7710 2.3699 2.3699 2.3466 1.4798 1.0406 1.0406 0.9665 0.7880 0.7880 0.7292 0.7292 0.6654 0.5672 0.5672 0.6044 0.5265 0.4151 0.4151 0.3732 0.3732 0.1310 0.3322 0.3152 0.1655 0.1693 0.1729 0.1869 0.2095 0.2017 0.3005 0.2929 0.2729 0.2634 0.2539 0.2385 0.2425 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.69098789 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399667.47682754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18351673 PAW double counting = 61984.46592376 -60363.94083143 entropy T*S EENTRO = 0.00216510 eigenvalues EBANDS = -2621.75693045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49655466 eV energy without entropy = -417.49871976 energy(sigma->0) = -417.49727636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8269 total energy-change (2. order) :-0.1638254E-02 (-0.4619236E-05) number of electron 674.0000015 magnetization -0.0018617 augmentation part 200.1687686 magnetization -0.0023469 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.174599 electrons x Angstroem Tr[quadrupol] -14399.087924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000892 eV added-field ion interaction 8.372023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20026E-02 rms(broyden)= 0.20021E-02 rms(prec ) = 0.24313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3733 17.9671 9.5423 3.1726 2.7157 2.0931 2.0931 2.2594 2.2594 1.4960 1.1956 1.1026 1.1026 0.7964 0.7964 0.7536 0.7536 0.5721 0.5721 0.6655 0.6296 0.5773 0.4147 0.4147 0.4016 0.1303 0.3765 0.3581 0.1729 0.1692 0.1655 0.1869 0.3280 0.3124 0.2088 0.2943 0.2916 0.2018 0.2725 0.2583 0.2520 0.2384 0.2425 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.02331151 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399669.14215183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18427038 PAW double counting = 61984.18624453 -60363.66378032 entropy T*S EENTRO = 0.00217243 eigenvalues EBANDS = -2616.42370088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49819291 eV energy without entropy = -417.50036534 energy(sigma->0) = -417.49891705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7674 total energy-change (2. order) :-0.1130870E-02 (-0.2999524E-05) number of electron 674.0000015 magnetization 0.0009189 augmentation part 200.1687832 magnetization 0.0031480 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.169598 electrons x Angstroem Tr[quadrupol] -14399.056053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000841 eV added-field ion interaction 6.614169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16301E-02 rms(broyden)= 0.16298E-02 rms(prec ) = 0.20241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3790 18.0337 10.1431 3.3816 2.0835 2.0835 2.7098 2.2829 2.2829 1.4831 1.4831 1.0948 1.0948 0.7970 0.7970 0.8663 0.6662 0.6559 0.6559 0.5794 0.5794 0.5865 0.4769 0.4150 0.4150 0.1290 0.3718 0.3718 0.1730 0.1691 0.1655 0.1869 0.2088 0.2018 0.3312 0.3259 0.3100 0.2934 0.2854 0.2723 0.2585 0.2496 0.2384 0.2424 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.26550811 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399670.12894012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18461428 PAW double counting = 61983.98959210 -60363.46761492 entropy T*S EENTRO = 0.00218947 eigenvalues EBANDS = -2613.68011398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49932378 eV energy without entropy = -417.50151326 energy(sigma->0) = -417.50005361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7093 total energy-change (2. order) :-0.7539222E-03 (-0.1703254E-05) number of electron 674.0000015 magnetization 0.0030842 augmentation part 200.1687776 magnetization 0.0039246 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.168202 electrons x Angstroem Tr[quadrupol] -14399.296469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000828 eV added-field ion interaction 11.076435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90043E-03 rms(broyden)= 0.90006E-03 rms(prec ) = 0.10578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 14.0658 8.5353 3.4409 2.5165 1.8532 1.8532 2.0270 2.0270 1.4255 0.9805 0.9805 0.7800 0.7800 0.8648 0.5982 0.5982 0.6919 0.6293 0.6293 0.6207 0.1146 0.4009 0.4009 0.3643 0.3545 0.1654 0.1723 0.1688 0.1869 0.3283 0.2999 0.2944 0.2289 0.2798 0.2721 0.2640 0.2480 0.2380 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.72778725 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399670.45769594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18500375 PAW double counting = 61983.92372802 -60363.40055120 entropy T*S EENTRO = 0.00216920 eigenvalues EBANDS = -2617.81596006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50007770 eV energy without entropy = -417.50224690 energy(sigma->0) = -417.50080077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6736 total energy-change (2. order) :-0.5753154E-03 (-0.1131373E-05) number of electron 674.0000015 magnetization 0.0074421 augmentation part 200.1688100 magnetization 0.0073513 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.166271 electrons x Angstroem Tr[quadrupol] -14399.410110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000809 eV added-field ion interaction 12.933608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96429E-03 rms(broyden)= 0.96397E-03 rms(prec ) = 0.12317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 14.0664 8.9685 3.4988 1.8714 1.8714 2.5277 2.0849 2.0849 1.7946 0.9881 0.9881 0.7820 0.7820 0.8634 0.6003 0.6003 0.6902 0.6663 0.6663 0.6254 0.4607 0.1173 0.3966 0.3966 0.3572 0.3506 0.1655 0.1720 0.1689 0.1869 0.3282 0.2965 0.2940 0.2288 0.2778 0.2639 0.2711 0.2373 0.2470 0.2406 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.58497951 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399670.83180124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18565146 PAW double counting = 61983.95776789 -60363.43402546 entropy T*S EENTRO = 0.00216716 eigenvalues EBANDS = -2619.30083362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50065302 eV energy without entropy = -417.50282018 energy(sigma->0) = -417.50137541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6018 total energy-change (2. order) :-0.3675456E-03 (-0.7679352E-06) number of electron 674.0000015 magnetization 0.0044806 augmentation part 200.1687380 magnetization 0.0030673 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.165062 electrons x Angstroem Tr[quadrupol] -14399.420357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000797 eV added-field ion interaction 12.839560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74886E-03 rms(broyden)= 0.74847E-03 rms(prec ) = 0.94833E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 14.1160 8.9695 3.7366 1.8797 1.8797 2.5296 2.2136 2.2136 1.7843 0.8071 0.8071 0.9668 0.9668 0.8729 0.8729 0.5967 0.5967 0.6916 0.6309 0.6309 0.5962 0.1174 0.4004 0.4004 0.3606 0.3589 0.1869 0.1655 0.1720 0.1689 0.3300 0.2214 0.2958 0.2958 0.2942 0.2367 0.2469 0.2410 0.2429 0.2609 0.2778 0.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.49094296 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399671.12125782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18632166 PAW double counting = 61984.03795632 -60363.51357850 entropy T*S EENTRO = 0.00217681 eigenvalues EBANDS = -2618.91902327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50102057 eV energy without entropy = -417.50319738 energy(sigma->0) = -417.50174617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4475 total energy-change (2. order) :-0.1589520E-03 (-0.2492042E-06) number of electron 674.0000015 magnetization 0.0026699 augmentation part 200.1688086 magnetization 0.0015426 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.164129 electrons x Angstroem Tr[quadrupol] -14399.407401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000788 eV added-field ion interaction 12.277261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39821E-03 rms(broyden)= 0.39749E-03 rms(prec ) = 0.47486E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2829 14.1899 8.9441 3.8769 1.8651 1.8651 2.5093 2.4215 2.2792 1.8754 1.0715 0.9942 0.9942 0.7923 0.7923 0.8515 0.5992 0.5992 0.6866 0.6866 0.6383 0.6383 0.5026 0.1156 0.3963 0.3963 0.3530 0.3530 0.1656 0.1709 0.1689 0.1870 0.3315 0.2108 0.2985 0.2939 0.2369 0.2411 0.2463 0.2428 0.2609 0.2803 0.2729 0.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.92865327 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399671.39268317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18666123 PAW double counting = 61984.01504314 -60363.49085802 entropy T*S EENTRO = 0.00216926 eigenvalues EBANDS = -2618.08560650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50117952 eV energy without entropy = -417.50334878 energy(sigma->0) = -417.50190260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3966 total energy-change (2. order) :-0.1015782E-03 (-0.1390644E-06) number of electron 674.0000015 magnetization 0.0043496 augmentation part 200.1688414 magnetization 0.0035012 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.163558 electrons x Angstroem Tr[quadrupol] -14399.390111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000783 eV added-field ion interaction 11.746603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32350E-03 rms(broyden)= 0.32263E-03 rms(prec ) = 0.39990E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2845 14.1289 9.0562 4.0330 1.9236 1.9236 2.4724 2.4724 2.3249 1.8905 1.3904 1.0012 1.0012 0.7999 0.7999 0.8409 0.7318 0.7318 0.5957 0.5957 0.6149 0.6149 0.6289 0.4635 0.1154 0.3953 0.3953 0.3530 0.3530 0.1655 0.1709 0.1689 0.1868 0.2064 0.3312 0.2990 0.2940 0.2788 0.2702 0.2702 0.2606 0.2370 0.2411 0.2427 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.39800081 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399671.56381478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18683683 PAW double counting = 61983.99774406 -60363.47356708 entropy T*S EENTRO = 0.00217694 eigenvalues EBANDS = -2617.38409915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50128110 eV energy without entropy = -417.50345803 energy(sigma->0) = -417.50200674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3833 total energy-change (2. order) :-0.8604687E-04 (-0.1293058E-06) number of electron 674.0000015 magnetization 0.0051379 augmentation part 200.1688343 magnetization 0.0040511 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.162989 electrons x Angstroem Tr[quadrupol] -14399.373078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000777 eV added-field ion interaction 11.219448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23997E-03 rms(broyden)= 0.23880E-03 rms(prec ) = 0.27250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1366 10.7768 5.4972 3.9030 2.4962 2.3356 1.3419 1.3419 1.7122 1.4586 1.4586 1.1572 0.8119 0.8119 0.9348 0.7958 0.7958 0.6681 0.5786 0.5786 0.0883 0.4349 0.4349 0.4394 0.4394 0.3863 0.1693 0.1654 0.1858 0.3508 0.3403 0.2128 0.3009 0.2948 0.2313 0.2763 0.2719 0.2567 0.2430 0.2430 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.87085132 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399671.75546028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18706789 PAW double counting = 61983.99319338 -60363.46905643 entropy T*S EENTRO = 0.00217436 eigenvalues EBANDS = -2616.66557867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50136714 eV energy without entropy = -417.50354150 energy(sigma->0) = -417.50209193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3349 total energy-change (2. order) :-0.3926664E-04 (-0.7586164E-07) number of electron 674.0000015 magnetization 0.0030471 augmentation part 200.1687875 magnetization 0.0019246 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.162692 electrons x Angstroem Tr[quadrupol] -14399.353061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000774 eV added-field ion interaction 10.713574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24047E-03 rms(broyden)= 0.23931E-03 rms(prec ) = 0.25337E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 10.8236 5.4767 3.9376 2.5988 2.3110 2.0076 1.3218 1.3218 1.5710 1.3856 1.0857 1.0857 0.8089 0.8089 0.7912 0.7912 0.6905 0.6010 0.6010 0.0927 0.4389 0.4389 0.4675 0.4224 0.4224 0.3647 0.1693 0.1654 0.1858 0.3459 0.3316 0.2176 0.3002 0.2940 0.2302 0.2756 0.2706 0.2563 0.2427 0.2427 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.36497981 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399671.88016370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18731048 PAW double counting = 61984.00092906 -60363.47676537 entropy T*S EENTRO = 0.00217484 eigenvalues EBANDS = -2616.03531281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50140641 eV energy without entropy = -417.50358125 energy(sigma->0) = -417.50213136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3238 total energy-change (2. order) :-0.2476983E-04 (-0.5069484E-07) number of electron 674.0000015 magnetization -0.0004020 augmentation part 200.1688105 magnetization -0.0011147 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.162535 electrons x Angstroem Tr[quadrupol] -14399.355590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000773 eV added-field ion interaction 10.703224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13728E-03 rms(broyden)= 0.13525E-03 rms(prec ) = 0.14838E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1465 11.1604 5.3022 4.0377 2.9347 2.3616 2.1957 1.3984 1.3984 1.5830 1.3028 1.2021 1.2021 0.8064 0.8064 0.8033 0.8033 0.7472 0.6468 0.5987 0.0919 0.5286 0.4314 0.4314 0.4493 0.4493 0.3919 0.1693 0.1654 0.1858 0.3542 0.3437 0.2163 0.2248 0.3074 0.3008 0.2893 0.2718 0.2697 0.2585 0.2427 0.2427 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.35463164 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399671.93344624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18732689 PAW double counting = 61983.94768456 -60363.42341146 entropy T*S EENTRO = 0.00217670 eigenvalues EBANDS = -2615.97183453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50143118 eV energy without entropy = -417.50360788 energy(sigma->0) = -417.50215675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3521 total energy-change (2. order) :-0.1056890E-04 (-0.6123248E-07) number of electron 674.0000015 magnetization -0.0002767 augmentation part 200.1688355 magnetization -0.0002273 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.162438 electrons x Angstroem Tr[quadrupol] -14399.356692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000772 eV added-field ion interaction 10.696848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11908E-03 rms(broyden)= 0.11674E-03 rms(prec ) = 0.13536E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1361 11.1606 5.3403 4.0041 2.8707 2.6075 2.1746 1.3876 1.3876 1.6119 1.3742 1.2258 1.2258 0.8064 0.8064 0.8138 0.8138 0.7731 0.6515 0.0921 0.5769 0.5048 0.5048 0.4378 0.4378 0.4436 0.4310 0.1654 0.1690 0.1856 0.3493 0.3493 0.3441 0.2037 0.2182 0.3081 0.2956 0.2774 0.2722 0.2614 0.2614 0.2379 0.2450 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.34825659 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399671.95565178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18727023 PAW double counting = 61983.89792615 -60363.37361627 entropy T*S EENTRO = 0.00217581 eigenvalues EBANDS = -2615.94324375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50144175 eV energy without entropy = -417.50361756 energy(sigma->0) = -417.50216702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2601 total energy-change (2. order) :-0.1495508E-05 (-0.1652906E-07) number of electron 674.0000015 magnetization -0.0002767 augmentation part 200.1688355 magnetization -0.0002273 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.162351 electrons x Angstroem Tr[quadrupol] -14399.357874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000771 eV added-field ion interaction 10.691096 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.34250492 Ewald energy TEWEN = 349828.38480796 -Hartree energ DENC = -399671.98834614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18732970 PAW double counting = 61983.88414331 -60363.35984874 entropy T*S EENTRO = 0.00217683 eigenvalues EBANDS = -2615.90484440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50144324 eV energy without entropy = -417.50362007 energy(sigma->0) = -417.50216885 -------------------------------------------------------------------------------------------------------- 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 -73.9860 2 -73.9848 3 -73.9871 4 -73.9819 5 -73.9804 6 -73.9646 7 -73.9823 8 -73.9802 9 -73.9659 10 -73.9806 11 -73.9825 12 -73.9819 13 -73.9653 14 -73.9798 15 -73.9800 16 -73.9634 17 -74.4947 18 -74.4875 19 -74.4965 20 -74.4813 21 -74.4931 22 -74.4822 23 -74.4889 24 -74.4597 25 -74.4935 26 -74.4967 27 -74.4824 28 -74.4659 29 -74.5081 30 -74.5025 31 -74.4616 32 -74.5034 33 -74.4687 34 -74.4604 35 -74.4817 36 -74.4709 37 -74.4677 38 -74.4736 39 -74.4741 40 -74.4676 41 -74.4682 42 -74.4776 43 -74.4745 44 -74.4733 45 -74.4714 46 -74.4773 47 -74.4733 48 -74.4651 49 -74.0117 50 -73.9424 51 -74.2804 52 -73.9503 53 -73.9447 54 -73.9655 55 -73.9397 56 -73.9806 57 -73.9441 58 -73.9454 59 -73.9612 60 -73.9748 61 -73.9747 62 -73.9582 63 -73.9819 64 -73.9741 65 -41.3903 66 -41.1792 67 -40.0308 68 -40.7767 69 -78.0212 70 -77.2932 71 -75.7443 72 -76.1533 73 -94.2935 E-fermi : -0.3033 XC(G=0): -5.1694 alpha+bet : -5.3679 Fermi energy: -0.3032957541 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0217 1.00000 2 -22.4698 1.00000 3 -21.6398 1.00000 4 -20.3243 1.00000 5 -10.3657 1.00000 6 -10.0812 1.00000 7 -9.9263 1.00000 8 -9.6732 1.00000 9 -8.5697 1.00000 10 -8.0960 1.00000 11 -8.0904 1.00000 12 -8.0902 1.00000 13 -8.0873 1.00000 14 -8.0803 1.00000 15 -8.0800 1.00000 16 -7.6689 1.00000 17 -7.4387 1.00000 18 -7.3952 1.00000 19 -7.1788 1.00000 20 -7.1562 1.00000 21 -7.1520 1.00000 22 -7.0846 1.00000 23 -7.0137 1.00000 24 -7.0099 1.00000 25 -7.0091 1.00000 26 -6.9998 1.00000 27 -6.9976 1.00000 28 -6.9962 1.00000 29 -6.9946 1.00000 30 -6.9931 1.00000 31 -6.8114 1.00000 32 -6.5515 1.00000 33 -6.5480 1.00000 34 -6.5399 1.00000 35 -6.2582 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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) -37.66286 E6 (eV) : -19.8994 E8 (eV) : -17.7635 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385427.12795384673.33717************ -200.47288 332.32242 153.68892 Hartree395584.10134394989.24362************ -75.86156 221.68485 184.76870 E(xc) -2991.28550 -2992.02343 -3010.76318 -0.50066 0.40545 -0.19763 Local ************************798996.01748 248.76985 -546.42179 -348.69104 n-local 310.51715 310.44662 248.16224 -0.60805 0.78206 -0.87316 augment 3336.09464 3337.40051 3449.35176 1.34769 -0.88303 0.62808 Kinetic 9856.21373 9862.59900 10170.12957 27.14824 -7.56168 11.65933 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.63325 -39.56928 -26.56779 -0.00031 -0.01925 -0.03425 ------------------------------------------------------------------------------------- Total -65.23528 -63.38088 6.42301 -0.17768 0.30903 0.94895 in kB -33.79559 -32.83491 3.32749 -0.09205 0.16010 0.49161 external pressure = -21.10 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 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.461E+00 -.106E+00 0.287E+04 0.466E+00 0.109E+00 -.287E+04 -.119E-01 0.291E-02 -.112E+01 -.545E-03 0.857E-04 -.739E-03 -.146E+00 -.132E+00 0.287E+04 0.143E+00 0.143E+00 -.287E+04 0.111E-02 -.138E-01 -.111E+01 0.975E-04 -.385E-03 -.808E-03 -.417E+00 -.490E+00 0.287E+04 0.411E+00 0.490E+00 -.287E+04 0.108E-01 0.663E-02 -.112E+01 -.181E-03 -.478E-03 -.615E-03 -.167E+00 -.462E+00 0.287E+04 0.162E+00 0.469E+00 -.287E+04 0.209E-02 -.252E-02 -.118E+01 0.238E-03 -.758E-03 -.944E-03 -.449E+00 -.116E+00 0.287E+04 0.444E+00 0.933E-01 -.287E+04 -.168E-02 0.206E-01 -.113E+01 -.165E-03 0.411E-03 -.105E-02 -.106E+01 -.310E+00 0.287E+04 0.994E+00 0.285E+00 -.287E+04 0.496E-01 0.222E-01 -.116E+01 -.445E-03 0.785E-04 -.119E-02 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-.224E+01 -.404E-04 -.177E-03 0.735E-03 ----------------------------------------------------------------------------------------------- -.166E+02 0.562E+01 0.327E+02 -.171E-12 0.341E-12 0.275E-10 0.166E+02 -.562E+01 -.326E+02 -.297E-03 -.383E-03 -.794E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08670 6.40130 29.04588 -0.006720 0.006449 -0.148654 9.70104 8.80132 29.04579 -0.001261 -0.003570 -0.151113 8.31540 6.40131 29.04594 0.004621 0.006789 -0.147412 6.92929 8.80158 29.04479 -0.002345 0.003915 -0.176329 12.47249 4.00057 29.04617 -0.006691 -0.002081 -0.138115 11.08624 1.60010 29.04480 -0.015041 -0.002642 -0.174339 9.70102 4.00061 29.04487 -0.001604 -0.002083 -0.173687 2.77146 1.60029 29.04604 -0.007233 0.001645 -0.142139 15.24445 8.80219 29.04504 -0.002583 0.016480 -0.168868 13.85851 6.40156 29.04614 -0.004326 0.010435 -0.138927 12.47283 8.80161 29.04497 0.000483 0.004414 -0.170749 5.54355 6.40151 29.04616 0.000473 0.009938 -0.139491 8.31580 1.60007 29.04484 0.011997 -0.004000 -0.173929 6.92969 4.00067 29.04611 0.006414 0.000234 -0.140850 5.54376 1.60010 29.04612 0.004603 -0.003440 -0.139964 4.15753 4.00076 29.04551 -0.003491 0.002053 -0.154265 12.47258 7.20030 2.26842 -0.002512 -0.020002 0.105786 11.08740 4.80100 2.26820 0.012328 0.003072 0.100058 9.70114 7.20083 2.26997 0.002834 -0.007600 0.142950 2.77326 4.79934 2.27239 0.033392 -0.031735 0.197376 11.08633 9.60129 2.26826 -0.012559 -0.005643 0.101787 4.15692 2.40186 2.27174 -0.014579 0.030392 0.182247 8.31582 9.60153 2.26785 0.014711 0.000336 0.091826 1.38868 2.40170 2.27030 0.065337 0.030263 0.149151 8.31543 4.80120 2.26785 0.005324 0.007263 0.091875 6.92981 7.20103 2.26807 0.009998 -0.002968 0.098333 5.54174 4.79968 2.27095 -0.036439 -0.024428 0.163022 4.15753 7.19866 2.26915 -0.001086 -0.058082 0.122651 9.70177 2.39945 2.26807 0.017613 -0.019018 0.097587 8.31571 0.00034 2.26808 0.010744 0.006213 0.097424 6.92728 2.40108 2.26893 -0.047264 0.016366 0.116650 11.08690 0.00047 2.26765 0.003010 0.009544 0.086545 5.53377 3.19812 4.53628 0.004266 0.002015 0.035541 4.15984 5.58852 4.54234 0.002860 0.002181 0.042895 2.78476 3.20185 4.55070 -0.002243 -0.001488 0.039498 12.47335 5.59671 4.52439 0.000351 -0.002170 0.047687 6.93546 0.79645 4.51766 -0.000143 0.004721 0.042795 11.09144 7.99619 4.52177 0.005463 0.005808 0.037003 4.15895 0.79106 4.52191 0.000540 0.004897 0.048096 13.86391 7.99714 4.51674 0.001770 0.000994 0.042245 9.70261 5.59297 4.52520 -0.000006 -0.008148 0.036701 8.32175 3.18909 4.51139 -0.004952 -0.000353 0.042389 6.93388 5.60006 4.51810 -0.001706 -0.005384 0.045083 11.09184 3.19300 4.51754 -0.002019 -0.001942 0.046013 8.31558 7.99597 4.52318 -0.007206 0.004786 0.037391 1.38576 0.79734 4.51689 -0.001083 0.001933 0.041194 5.54190 7.99998 4.51448 -0.002344 -0.000491 0.042575 9.70366 0.79459 4.52796 0.001829 0.003327 0.034424 6.95714 3.98618 6.78153 -0.008707 0.006255 0.004578 5.55639 1.56540 6.81354 -0.005974 0.012852 0.003665 4.15953 3.98146 6.88237 0.002034 -0.002642 -0.095686 8.32291 1.58488 6.83365 -0.000095 0.003070 -0.006338 5.55894 6.40832 6.81174 -0.006278 -0.017870 0.009812 15.24837 8.79123 6.82663 0.002595 0.005673 -0.014030 13.85127 6.40469 6.81987 0.006061 -0.009716 -0.003975 12.47863 8.78770 6.82382 -0.002979 0.000346 -0.015164 2.76626 1.56655 6.81622 0.007108 0.013238 0.002655 12.45479 3.99072 6.82009 0.012788 -0.001681 -0.004660 11.08904 1.58728 6.82638 -0.005944 -0.003118 -0.008456 9.70833 3.98801 6.82862 -0.005250 0.002804 -0.011001 9.70509 8.78237 6.82503 -0.004400 0.000919 -0.014210 8.32320 6.39081 6.83757 -0.005193 -0.005363 0.004553 6.93286 8.78811 6.82310 0.001154 -0.002086 -0.016188 11.08684 6.39075 6.82755 -0.001621 -0.000974 -0.014691 7.22432 3.38463 9.60608 0.123107 -0.063207 -0.066787 7.22277 4.89775 9.24116 0.215684 0.239240 -0.372422 5.17784 4.14091 9.38750 -0.098256 0.012079 -0.101535 3.78638 4.90838 9.32168 -0.034516 0.002863 0.031877 6.76330 4.22930 9.79559 -0.515946 -0.129473 -1.171146 4.21386 4.05243 9.11877 -0.206012 -0.018477 0.040498 8.49238 4.47668 11.73798 -0.721883 0.385296 0.370385 6.44501 5.71964 12.49492 -0.203263 1.064262 -0.067865 7.03950 4.52672 11.96331 1.422260 -1.483483 1.388159 ----------------------------------------------------------------------------------- total drift: 0.000403 0.000397 0.000702 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1642985960 eV energy without entropy= -455.1664754254 energy(sigma->0) = -455.16502421 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.796 2 0.376 0.216 7.203 7.796 3 0.376 0.217 7.203 7.796 4 0.376 0.216 7.204 7.796 5 0.376 0.216 7.203 7.795 6 0.376 0.216 7.205 7.797 7 0.376 0.216 7.204 7.796 8 0.376 0.216 7.204 7.796 9 0.376 0.216 7.205 7.797 10 0.376 0.216 7.204 7.796 11 0.376 0.216 7.204 7.796 12 0.376 0.216 7.203 7.796 13 0.376 0.216 7.205 7.797 14 0.376 0.216 7.203 7.796 15 0.376 0.216 7.204 7.796 16 0.377 0.216 7.204 7.796 17 0.367 0.276 7.198 7.841 18 0.367 0.276 7.199 7.841 19 0.367 0.276 7.198 7.840 20 0.366 0.275 7.198 7.839 21 0.367 0.276 7.198 7.841 22 0.366 0.275 7.198 7.839 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.842 25 0.367 0.276 7.198 7.841 26 0.367 0.276 7.198 7.842 27 0.366 0.275 7.198 7.839 28 0.366 0.275 7.202 7.842 29 0.367 0.277 7.196 7.840 30 0.367 0.276 7.197 7.840 31 0.366 0.275 7.202 7.843 32 0.367 0.276 7.197 7.840 33 0.366 0.274 7.197 7.837 34 0.365 0.273 7.197 7.834 35 0.366 0.273 7.194 7.833 36 0.365 0.273 7.198 7.837 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.367 0.274 7.198 7.839 43 0.366 0.274 7.199 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.198 7.837 47 0.366 0.274 7.199 7.838 48 0.366 0.273 7.199 7.838 49 0.378 0.224 7.215 7.817 50 0.375 0.214 7.210 7.799 51 0.354 0.239 7.168 7.761 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.801 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.795 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.217 7.203 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.151 0.615 0.351 2.117 66 1.148 0.633 0.350 2.131 67 1.138 0.720 0.336 2.194 68 1.168 0.623 0.349 2.139 69 0.148 0.644 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.155 0.623 0.000 0.777 72 0.155 0.625 0.000 0.780 73 0.525 0.692 0.114 1.330 -------------------------------------------------- tot 29.45 21.52 462.35 513.33 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): 6089.183 User time (sec): 4768.555 System time (sec): 1320.628 Elapsed time (sec): 6100.444 Maximum memory used (kb): 219564. Average memory used (kb): N/A Minor page faults: 263053 Major page faults: 9 Voluntary context switches: 4003