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 14:13:10 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 2.79 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 2.79 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 2.79 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 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 18 2.77 17 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 2.79 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 2.79 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.78 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.75 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 3 2.78 14 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 2.79 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 20 2.77 43 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 2.75 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 30 2.77 37 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 62 2.77 42 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 0.352 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 0.441 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) 0.666634780 0.666697820 0.999764680 0.416673590 0.916658050 0.999761570 0.416674190 0.666698560 0.999766990 0.166656820 0.916686680 0.999725910 0.916645690 0.416660390 0.999774620 0.916614820 0.166650510 0.999725900 0.666668400 0.416664300 0.999728650 0.166642010 0.166671080 0.999770060 0.916622140 0.916753170 0.999734760 0.916628240 0.666725990 0.999773710 0.666663720 0.916690030 0.999732080 0.166651150 0.666720310 0.999774660 0.666737160 0.166647530 0.999727330 0.416702690 0.416670660 0.999772870 0.416705950 0.166650560 0.999772890 0.166657010 0.416680310 0.999751170 0.750030940 0.749908670 0.078089370 0.750035460 0.500027100 0.078081460 0.500028480 0.749966590 0.078144830 0.000224830 0.499845130 0.078231690 0.499961290 0.999974560 0.078083260 0.249858700 0.250161890 0.078208420 0.250063060 0.000000460 0.078068910 0.000194690 0.250144040 0.078156520 0.500001610 0.500048720 0.078068820 0.250055240 0.749988120 0.078076750 0.249899200 0.499882470 0.078180350 0.000132510 0.749729750 0.078115650 0.750121370 0.249898880 0.078076400 0.750034020 0.000038760 0.078077190 0.499772190 0.250077140 0.078107600 0.999975890 0.000051870 0.078061560 0.332585580 0.333086340 0.156140600 0.084183720 0.582043550 0.156349630 0.084441680 0.333473190 0.156636110 0.833607100 0.582897750 0.155732010 0.584080560 0.082952310 0.155500390 0.584009910 0.832805230 0.155641610 0.333929950 0.082391350 0.155646540 0.834027540 0.832903030 0.155469050 0.583890660 0.582507890 0.155759690 0.584523320 0.332144040 0.155284830 0.333790940 0.583245800 0.155515940 0.834171820 0.332551360 0.155496310 0.333646910 0.832781800 0.155690350 0.083470360 0.083044430 0.155473810 0.083263060 0.833198560 0.155391450 0.833860280 0.082758150 0.155854860 0.419929690 0.415164090 0.233427530 0.419650410 0.163038440 0.234525620 0.167844340 0.414669120 0.236888030 0.668168100 0.165065690 0.235217160 0.167687890 0.667422970 0.234464880 0.917549410 0.915607940 0.234975290 0.915816810 0.667046460 0.234743110 0.667911730 0.915239400 0.234878310 0.167931060 0.163158430 0.234617060 0.915567100 0.415633200 0.234749990 0.917536780 0.165315430 0.234966720 0.667983740 0.415352240 0.235043800 0.418025350 0.914684320 0.234920020 0.417924580 0.665601950 0.235352930 0.167681190 0.915282080 0.234853570 0.667198520 0.665597420 0.235006830 0.475362210 0.352466990 0.330656370 0.396400310 0.510112890 0.318071860 0.251315970 0.431257320 0.323115920 0.085901780 0.511177560 0.320860870 0.389680960 0.440502240 0.337081770 0.169088120 0.422033970 0.313878900 0.533115340 0.466374520 0.404019460 0.283117620 0.596176930 0.430121280 0.399323910 0.470882970 0.411874270 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) 0.66663478 0.66669782 0.99976468 0.41667359 0.91665805 0.99976157 0.41667419 0.66669856 0.99976699 0.16665682 0.91668668 0.99972591 0.91664569 0.41666039 0.99977462 0.91661482 0.16665051 0.99972590 0.66666840 0.41666430 0.99972865 0.16664201 0.16667108 0.99977006 0.91662214 0.91675317 0.99973476 0.91662824 0.66672599 0.99977371 0.66666372 0.91669003 0.99973208 0.16665115 0.66672031 0.99977466 0.66673716 0.16664753 0.99972733 0.41670269 0.41667066 0.99977287 0.41670595 0.16665056 0.99977289 0.16665701 0.41668031 0.99975117 0.75003094 0.74990867 0.07808937 0.75003546 0.50002710 0.07808146 0.50002848 0.74996659 0.07814483 0.00022483 0.49984513 0.07823169 0.49996129 0.99997456 0.07808326 0.24985870 0.25016189 0.07820842 0.25006306 0.00000046 0.07806891 0.00019469 0.25014404 0.07815652 0.50000161 0.50004872 0.07806882 0.25005524 0.74998812 0.07807675 0.24989920 0.49988247 0.07818035 0.00013251 0.74972975 0.07811565 0.75012137 0.24989888 0.07807640 0.75003402 0.00003876 0.07807719 0.49977219 0.25007714 0.07810760 0.99997589 0.00005187 0.07806156 0.33258558 0.33308634 0.15614060 0.08418372 0.58204355 0.15634963 0.08444168 0.33347319 0.15663611 0.83360710 0.58289775 0.15573201 0.58408056 0.08295231 0.15550039 0.58400991 0.83280523 0.15564161 0.33392995 0.08239135 0.15564654 0.83402754 0.83290303 0.15546905 0.58389066 0.58250789 0.15575969 0.58452332 0.33214404 0.15528483 0.33379094 0.58324580 0.15551594 0.83417182 0.33255136 0.15549631 0.33364691 0.83278180 0.15569035 0.08347036 0.08304443 0.15547381 0.08326306 0.83319856 0.15539145 0.83386028 0.08275815 0.15585486 0.41992969 0.41516409 0.23342753 0.41965041 0.16303844 0.23452562 0.16784434 0.41466912 0.23688803 0.66816810 0.16506569 0.23521716 0.16768789 0.66742297 0.23446488 0.91754941 0.91560794 0.23497529 0.91581681 0.66704646 0.23474311 0.66791173 0.91523940 0.23487831 0.16793106 0.16315843 0.23461706 0.91556710 0.41563320 0.23474999 0.91753678 0.16531543 0.23496672 0.66798374 0.41535224 0.23504380 0.41802535 0.91468432 0.23492002 0.41792458 0.66560195 0.23535293 0.16768119 0.91528208 0.23485357 0.66719852 0.66559742 0.23500683 0.47536221 0.35246699 0.33065637 0.39640031 0.51011289 0.31807186 0.25131597 0.43125732 0.32311592 0.08590178 0.51117756 0.32086087 0.38968096 0.44050224 0.33708177 0.16908812 0.42203397 0.31387890 0.53311534 0.46637452 0.40401946 0.28311762 0.59617693 0.43012128 0.39932391 0.47088297 0.41187427 position of ions in cartesian coordinates (Angst): 11.08671917 6.40132382 29.04557339 9.70106649 8.80132623 29.04548303 8.31543521 6.40133093 29.04564050 6.92931427 8.80160112 29.04444702 12.47249514 4.00058017 29.04586217 11.08623562 1.60010105 29.04444673 9.70104360 4.00061771 29.04452663 2.77147610 1.60029855 29.04572969 15.24447336 8.80223953 29.04470414 13.85852782 6.40159430 29.04583573 12.47285934 8.80163329 29.04462628 5.54357534 6.40153976 29.04586333 8.31585047 1.60007243 29.04448828 6.92973402 4.00067878 29.04581133 5.54379624 1.60010153 29.04581191 4.15755607 4.00077143 29.04518089 12.47259925 7.20027588 2.26868439 11.08744337 4.80102873 2.26845459 9.70116805 7.20083200 2.27029564 2.77335915 4.79928153 2.27281913 11.08632980 9.60129279 2.26850688 4.15691835 2.40193866 2.27214308 2.77242669 0.00000442 2.26808998 1.38881949 2.40176727 2.27063526 8.31546293 4.80123631 2.26808737 6.92985908 7.20103872 2.26831775 5.54168092 4.79964006 2.27132758 4.15755851 7.19855797 2.26944789 9.70182256 2.39941336 2.26830758 8.31576704 0.00037216 2.26833054 6.92721442 2.40112493 2.26921402 11.08692023 0.00049803 2.26787645 5.53379054 3.19814083 4.53626073 4.15986580 5.58851271 4.54233355 2.78478842 3.20185519 4.55065649 12.47338309 5.59671434 4.52439020 6.93548474 0.79646968 4.51766109 11.09147362 7.99621027 4.52176387 4.15898029 0.79108360 4.52190710 13.86393623 7.99714930 4.51675058 9.70264072 5.59297109 4.52519438 8.32177548 3.18909331 4.51139855 6.93390070 5.60005616 4.51811285 11.09186139 3.19300420 4.51754255 8.31559420 7.99598531 4.52317988 1.38578018 0.79735417 4.51688887 5.54192378 7.99998684 4.51449612 9.70369120 0.79460544 4.52795929 6.95715985 3.98621339 6.78163231 5.55641757 1.56541962 6.81353447 4.15957095 3.98146092 6.88216817 8.32294631 1.58488434 6.83362537 5.55896473 6.40828637 6.81176982 15.24840539 8.79124356 6.82659846 13.85130809 6.40467130 6.81985308 12.47865441 8.78770501 6.82378096 2.76629547 1.56657171 6.81619102 12.45484274 3.99071757 6.82005296 11.08905635 1.58728223 6.82634949 9.70835330 3.98801992 6.82858885 9.70511205 8.78237539 6.82499274 8.32321916 6.39080178 6.83756982 6.93288503 8.78811480 6.82306221 11.08686929 6.39075829 6.82751478 7.22417642 3.38422486 9.60636443 7.22263590 4.89786781 9.24075409 5.17696842 4.14073314 9.38729619 3.78607169 4.90809028 9.32178155 6.76225598 4.22949858 9.79303779 4.21418729 4.05217480 9.11893849 8.49592030 4.47791223 11.73773900 6.44377374 5.72421488 12.49605978 7.03758046 4.52120028 11.96594016 -------------------------------------------------------------------------------------------------------- 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 4763 (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) : 0.4219753E+04 (-0.2538467E+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] -14401.730139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792861 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -400295.35518596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12153531 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00073526 eigenvalues EBANDS = 2458.74160499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4219.75314843 eV energy without entropy = 4219.75241318 energy(sigma->0) = 4219.75290335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4324767E+04 (-0.3927565E+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] -14401.730139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792861 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -400295.35518596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12153531 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00286156 eigenvalues EBANDS = -1866.02206031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.01411369 eV energy without entropy = -105.01125212 energy(sigma->0) = -105.01315983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3214572E+03 (-0.3009688E+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] -14401.730139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792861 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -400295.35518596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12153531 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01105342 eigenvalues EBANDS = -2187.49318481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.47132321 eV energy without entropy = -426.48237662 energy(sigma->0) = -426.47500768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.8548575E+01 (-0.8418317E+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] -14401.730139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792861 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -400295.35518596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12153531 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01619653 eigenvalues EBANDS = -2196.04690266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.01989795 eV energy without entropy = -435.03609447 energy(sigma->0) = -435.02529679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.2979727E+00 (-0.2972776E+00) number of electron 674.0000014 magnetization 69.8843436 augmentation part 188.3645256 magnetization 53.5951064 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14401.730139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10041E+02 rms(broyden)= 0.10041E+02 rms(prec ) = 0.10115E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792861 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -400295.35518596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12153531 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01584954 eigenvalues EBANDS = -2196.34452841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.31787068 eV energy without entropy = -435.33372022 energy(sigma->0) = -435.32315386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9688 total energy-change (2. order) : 0.4613708E+02 (-0.1068797E+02) number of electron 674.0000015 magnetization 67.2533415 augmentation part 199.6966481 magnetization 50.8596975 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.900219 electrons x Angstroem Tr[quadrupol] -14387.507946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023708 eV added-field ion interaction 18.992461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73990E+01 rms(broyden)= 0.73982E+01 rms(prec ) = 0.79686E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8579 0.8579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.62093298 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399440.41227973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.29472741 PAW double counting = 52138.93758815 -50431.12509090 entropy T*S EENTRO = 0.01433752 eigenvalues EBANDS = -2939.25561281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.18079085 eV energy without entropy = -389.19512837 energy(sigma->0) = -389.18557002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11437 total energy-change (2. order) :-0.4401197E+03 (-0.4688807E+02) number of electron 674.0000013 magnetization 65.7812755 augmentation part 181.2760332 magnetization 44.5349511 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.973786 electrons x Angstroem Tr[quadrupol] -14410.016653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.422789 eV added-field ion interaction -126.322960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15076E+02 rms(broyden)= 0.15076E+02 rms(prec ) = 0.20380E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5851 1.0217 0.1485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1225.90643148 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -400360.62361799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.26428850 PAW double counting = 55877.05607895 -54200.12503424 entropy T*S EENTRO = 0.00481980 eigenvalues EBANDS = -2272.52805762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -829.30048459 eV energy without entropy = -829.30530439 energy(sigma->0) = -829.30209119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9969 total energy-change (2. order) : 0.3341123E+03 (-0.1141289E+02) number of electron 674.0000015 magnetization 62.7702628 augmentation part 195.1564715 magnetization 51.1314258 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.600076 electrons x Angstroem Tr[quadrupol] -14407.506155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.074900 eV added-field ion interaction 38.531793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90684E+01 rms(broyden)= 0.90681E+01 rms(prec ) = 0.10238E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6256 1.3873 0.3365 0.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.10907239 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -400132.45554863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.70153060 PAW double counting = 57799.75968633 -56147.00811150 entropy T*S EENTRO = -0.00499770 eigenvalues EBANDS = -2308.03444613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.18820811 eV energy without entropy = -495.18321041 energy(sigma->0) = -495.18654221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10179 total energy-change (2. order) : 0.8402789E+02 (-0.7169390E+01) number of electron 674.0000015 magnetization 59.9930711 augmentation part 200.6459181 magnetization 49.5669775 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.504402 electrons x Angstroem Tr[quadrupol] -14384.540680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007443 eV added-field ion interaction -15.156495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56158E+01 rms(broyden)= 0.56156E+01 rms(prec ) = 0.74376E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7178 1.7476 0.6438 0.3588 0.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.48824188 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399435.35422946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.45577049 PAW double counting = 60766.23753939 -59145.83614366 entropy T*S EENTRO = -0.02762312 eigenvalues EBANDS = -2840.86847957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.16031751 eV energy without entropy = -411.13269439 energy(sigma->0) = -411.15110980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10268 total energy-change (2. order) : 0.2736712E+02 (-0.3863224E+01) number of electron 674.0000015 magnetization 58.1464001 augmentation part 200.1882043 magnetization 43.6659097 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -2.151810 electrons x Angstroem Tr[quadrupol] -14408.906376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.135460 eV added-field ion interaction -64.658581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39139E+01 rms(broyden)= 0.39137E+01 rms(prec ) = 0.53956E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7043 1.9107 0.5701 0.5701 0.3461 0.1243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.85813909 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -400031.36740426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.08912190 PAW double counting = 61488.43246667 -59862.86482788 entropy T*S EENTRO = -0.00603529 eigenvalues EBANDS = -2176.67926388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.79319713 eV energy without entropy = -383.78716184 energy(sigma->0) = -383.79118537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10305 total energy-change (2. order) : 0.9676970E+00 (-0.2038849E+01) number of electron 674.0000016 magnetization 56.5680124 augmentation part 200.4354376 magnetization 40.4312448 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.454703 electrons x Angstroem Tr[quadrupol] -14416.763256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006049 eV added-field ion interaction -16.376453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41831E+01 rms(broyden)= 0.41825E+01 rms(prec ) = 0.53434E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6695 2.1568 0.6098 0.4458 0.4458 0.1252 0.2338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.26967873 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -400177.48939539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.86985707 PAW double counting = 62052.05871984 -60429.18062654 entropy T*S EENTRO = -0.01528167 eigenvalues EBANDS = -2076.08305873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82550016 eV energy without entropy = -382.81021849 energy(sigma->0) = -382.82040627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9959 total energy-change (2. order) : 0.9046601E+01 (-0.6313425E+00) number of electron 674.0000015 magnetization 55.6191255 augmentation part 200.5601189 magnetization 40.1410036 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.013300 electrons x Angstroem Tr[quadrupol] -14410.572354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.558385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26635E+01 rms(broyden)= 0.26634E+01 rms(prec ) = 0.32888E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6510 2.0415 0.6262 0.6262 0.4408 0.4408 0.1249 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.21055967 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -400050.57656278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67219905 PAW double counting = 62724.09123339 -61108.94355302 entropy T*S EENTRO = -0.01064517 eigenvalues EBANDS = -2200.96673657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.77889889 eV energy without entropy = -373.76825372 energy(sigma->0) = -373.77535050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) : 0.5655320E+00 (-0.3227124E+00) number of electron 674.0000015 magnetization 54.8096802 augmentation part 200.9536538 magnetization 38.6912292 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.324328 electrons x Angstroem Tr[quadrupol] -14404.775524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003077 eV added-field ion interaction 16.519284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20859E+01 rms(broyden)= 0.20859E+01 rms(prec ) = 0.26380E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6193 2.0577 0.6499 0.6499 0.4354 0.4354 0.1250 0.3577 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.16838703 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399905.82698813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.80540531 PAW double counting = 62367.17238296 -60749.20972211 entropy T*S EENTRO = -0.00263009 eigenvalues EBANDS = -2363.06480836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.21336685 eV energy without entropy = -373.21073676 energy(sigma->0) = -373.21249016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10247 total energy-change (2. order) :-0.8334160E+00 (-0.1537656E+00) number of electron 674.0000015 magnetization 52.9958211 augmentation part 200.9878631 magnetization 37.4619822 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.396677 electrons x Angstroem Tr[quadrupol] -14400.582209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004603 eV added-field ion interaction 19.020761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13029E+01 rms(broyden)= 0.13029E+01 rms(prec ) = 0.14153E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6493 2.1236 0.8679 0.8679 0.5556 0.4141 0.4141 0.1250 0.2654 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.66833777 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399819.33631285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.03522420 PAW double counting = 62366.54282376 -60748.74118334 entropy T*S EENTRO = -0.01158384 eigenvalues EBANDS = -2449.94869512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.04678289 eV energy without entropy = -374.03519905 energy(sigma->0) = -374.04292161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10504 total energy-change (2. order) :-0.6576015E+01 (-0.1607674E+00) number of electron 674.0000015 magnetization 50.5775301 augmentation part 201.0764784 magnetization 35.4649233 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.477651 electrons x Angstroem Tr[quadrupol] -14395.647203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006675 eV added-field ion interaction 31.454224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17215E+01 rms(broyden)= 0.17214E+01 rms(prec ) = 0.21085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6479 2.0233 0.9429 0.9429 0.6121 0.6121 0.3822 0.3822 0.1250 0.2458 0.2111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.09972953 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399721.61046571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.83338793 PAW double counting = 62531.06784867 -60914.90106190 entropy T*S EENTRO = -0.01422832 eigenvalues EBANDS = -2560.84261491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.62279818 eV energy without entropy = -380.60856986 energy(sigma->0) = -380.61805540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10599 total energy-change (2. order) :-0.3453023E+01 (-0.1604865E+00) number of electron 674.0000015 magnetization 48.3404467 augmentation part 200.6028745 magnetization 33.0374834 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.515012 electrons x Angstroem Tr[quadrupol] -14395.950856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007760 eV added-field ion interaction 20.085127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13735E+01 rms(broyden)= 0.13735E+01 rms(prec ) = 0.16855E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6729 1.6644 1.6644 0.9090 0.7248 0.7248 0.3803 0.3803 0.1250 0.3678 0.2654 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.72954754 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399774.66737029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.95315824 PAW double counting = 62476.56012820 -60857.71351837 entropy T*S EENTRO = -0.02061297 eigenvalues EBANDS = -2500.66176010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.07582122 eV energy without entropy = -384.05520825 energy(sigma->0) = -384.06895023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10835 total energy-change (2. order) :-0.4076850E+01 (-0.1610473E+00) number of electron 674.0000015 magnetization 45.9388772 augmentation part 200.2159178 magnetization 30.8354663 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.449286 electrons x Angstroem Tr[quadrupol] -14397.796858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005905 eV added-field ion interaction 14.840842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92579E+00 rms(broyden)= 0.92576E+00 rms(prec ) = 0.10364E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6952 1.9276 1.9276 0.9384 0.6847 0.6847 0.6410 0.3682 0.3682 0.1250 0.2616 0.2278 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.48711703 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399832.70832962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.91153867 PAW double counting = 62361.61816771 -60740.27186075 entropy T*S EENTRO = -0.00165607 eigenvalues EBANDS = -2440.93225425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.15267075 eV energy without entropy = -388.15101468 energy(sigma->0) = -388.15211873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10399 total energy-change (2. order) :-0.2998034E+01 (-0.7794690E-01) number of electron 674.0000015 magnetization 43.9391685 augmentation part 200.2084285 magnetization 29.4413393 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.548219 electrons x Angstroem Tr[quadrupol] -14397.103924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008792 eV added-field ion interaction 13.201777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67154E+00 rms(broyden)= 0.67152E+00 rms(prec ) = 0.74597E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6969 2.0291 2.0291 0.9631 0.6740 0.6740 0.6794 0.3940 0.3940 0.4038 0.1250 0.2513 0.2513 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.84516519 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399823.24521499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.74711883 PAW double counting = 62371.79512361 -60750.87293055 entropy T*S EENTRO = -0.00465053 eigenvalues EBANDS = -2449.15992254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.15070445 eV energy without entropy = -391.14605392 energy(sigma->0) = -391.14915428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10795 total energy-change (2. order) :-0.3111599E+01 (-0.6749654E-01) number of electron 674.0000015 magnetization 41.5839598 augmentation part 200.3243056 magnetization 27.8855279 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.679162 electrons x Angstroem Tr[quadrupol] -14396.292932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013494 eV added-field ion interaction 32.565946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66952E+00 rms(broyden)= 0.66951E+00 rms(prec ) = 0.75561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7096 2.1534 2.1534 0.8660 0.8660 0.7211 0.7211 0.5780 0.3855 0.3855 0.1250 0.2972 0.2598 0.2314 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.20463227 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399782.15956466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.44185962 PAW double counting = 62340.79345584 -60720.42289668 entropy T*S EENTRO = -0.00936944 eigenvalues EBANDS = -2509.85502672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.26230324 eV energy without entropy = -394.25293380 energy(sigma->0) = -394.25918009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.2811097E+01 (-0.7378696E-01) number of electron 674.0000015 magnetization 38.8332680 augmentation part 200.4542405 magnetization 26.2082539 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.801939 electrons x Angstroem Tr[quadrupol] -14395.010693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018814 eV added-field ion interaction 40.845813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68950E+00 rms(broyden)= 0.68949E+00 rms(prec ) = 0.77066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7138 2.2389 2.2389 1.0085 1.0085 0.7333 0.7333 0.4761 0.4761 0.3762 0.3762 0.1250 0.2636 0.2449 0.2183 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.47917895 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399740.44632257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.51462227 PAW double counting = 62256.82271330 -60636.42499880 entropy T*S EENTRO = -0.01503870 eigenvalues EBANDS = -2560.74816085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.07339987 eV energy without entropy = -397.05836118 energy(sigma->0) = -397.06838697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11572 total energy-change (2. order) :-0.2652853E+01 (-0.8201544E-01) number of electron 674.0000015 magnetization 35.4045814 augmentation part 200.5089581 magnetization 23.9063601 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.916392 electrons x Angstroem Tr[quadrupol] -14394.051297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024568 eV added-field ion interaction 49.409533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69505E+00 rms(broyden)= 0.69504E+00 rms(prec ) = 0.77645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7527 2.3678 2.3678 1.2774 1.2774 0.6869 0.6869 0.6303 0.6303 0.3768 0.3768 0.1250 0.3491 0.2519 0.2456 0.1909 0.2023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.03714563 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399707.89515268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.79927720 PAW double counting = 62176.15157639 -60555.57121430 entropy T*S EENTRO = -0.01543674 eigenvalues EBANDS = -2602.97705464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.72625261 eV energy without entropy = -399.71081587 energy(sigma->0) = -399.72110703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11818 total energy-change (2. order) :-0.3037911E+01 (-0.9588314E-01) number of electron 674.0000015 magnetization 29.8660298 augmentation part 200.4164140 magnetization 19.5228626 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.969348 electrons x Angstroem Tr[quadrupol] -14393.200527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027489 eV added-field ion interaction 46.480416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70437E+00 rms(broyden)= 0.70437E+00 rms(prec ) = 0.81156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8582 4.0541 2.2346 1.4682 1.4682 0.6947 0.6947 0.6869 0.6869 0.5227 0.3787 0.3787 0.1250 0.3091 0.2566 0.2397 0.1906 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.10510680 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399694.22199720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.69132881 PAW double counting = 62117.43935138 -60496.59343038 entropy T*S EENTRO = -0.01611132 eigenvalues EBANDS = -2614.91301776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.76416314 eV energy without entropy = -402.74805183 energy(sigma->0) = -402.75879271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12823 total energy-change (2. order) :-0.4300020E+01 (-0.1868086E+00) number of electron 674.0000015 magnetization 25.2902645 augmentation part 200.2250870 magnetization 17.4355806 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.918288 electrons x Angstroem Tr[quadrupol] -14393.245519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024670 eV added-field ion interaction 41.292268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83572E+00 rms(broyden)= 0.83571E+00 rms(prec ) = 0.98394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8903 4.9484 2.3685 1.5271 1.5271 0.7039 0.7039 0.6980 0.6980 0.5578 0.3769 0.3769 0.1250 0.3205 0.2564 0.2379 0.2145 0.1900 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.91977912 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399694.96687339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.60175853 PAW double counting = 62024.14612079 -60402.86739113 entropy T*S EENTRO = -0.03109730 eigenvalues EBANDS = -2610.61108661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.06418346 eV energy without entropy = -407.03308616 energy(sigma->0) = -407.05381769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12185 total energy-change (2. order) :-0.2153815E+01 (-0.1030794E+00) number of electron 674.0000015 magnetization 24.6323617 augmentation part 200.1048931 magnetization 18.8701257 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.842484 electrons x Angstroem Tr[quadrupol] -14395.913406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020765 eV added-field ion interaction 70.561154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73283E+00 rms(broyden)= 0.73282E+00 rms(prec ) = 0.83286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8434 4.9171 2.3594 1.5221 1.5221 0.7035 0.7035 0.6972 0.6972 0.5620 0.3769 0.3769 0.1250 0.3211 0.2563 0.2377 0.2213 0.1903 0.1962 0.0395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.19256968 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399708.05986753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.91731398 PAW double counting = 61917.68884700 -60295.82658272 entropy T*S EENTRO = -0.02427783 eigenvalues EBANDS = -2627.85060731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.21799820 eV energy without entropy = -409.19372036 energy(sigma->0) = -409.20990559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10583 total energy-change (2. order) :-0.3287432E+00 (-0.4659775E-02) number of electron 674.0000015 magnetization 25.3998995 augmentation part 200.0871760 magnetization 19.9465113 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.846494 electrons x Angstroem Tr[quadrupol] -14396.971792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020963 eV added-field ion interaction 86.050738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69059E+00 rms(broyden)= 0.69059E+00 rms(prec ) = 0.77480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8267 4.9020 2.3510 1.5107 1.5107 0.7041 0.7041 0.6953 0.6953 0.3974 0.5748 0.3763 0.3763 0.1250 0.3244 0.2568 0.2389 0.2389 0.1901 0.1962 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1439.68195540 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399710.80677351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.62122387 PAW double counting = 61902.37204728 -60280.42780845 entropy T*S EENTRO = -0.02329739 eigenvalues EBANDS = -2640.70869516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.54674142 eV energy without entropy = -409.52344403 energy(sigma->0) = -409.53897562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10199 total energy-change (2. order) : 0.3121068E+00 (-0.1957275E-02) number of electron 674.0000015 magnetization 26.1539594 augmentation part 200.1006493 magnetization 20.2885327 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.890168 electrons x Angstroem Tr[quadrupol] -14397.145148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023182 eV added-field ion interaction 98.458219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66900E+00 rms(broyden)= 0.66900E+00 rms(prec ) = 0.74208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8344 4.8288 2.3421 1.4997 1.4997 1.1239 0.7061 0.7061 0.6968 0.6968 0.5569 0.3743 0.3743 0.1250 0.3084 0.3084 0.3130 0.2566 0.2385 0.2010 0.1907 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1452.08721753 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399707.56773190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.86122520 PAW double counting = 61914.61334557 -60292.70843466 entropy T*S EENTRO = -0.02713389 eigenvalues EBANDS = -2656.23772898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.23463459 eV energy without entropy = -409.20750071 energy(sigma->0) = -409.22558997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10361 total energy-change (2. order) : 0.1759803E+00 (-0.1471876E-02) number of electron 674.0000015 magnetization 29.1345514 augmentation part 200.1126808 magnetization 22.8381244 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.881286 electrons x Angstroem Tr[quadrupol] -14395.492373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022721 eV added-field ion interaction 68.552107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66583E+00 rms(broyden)= 0.66583E+00 rms(prec ) = 0.74367E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8967 4.7829 2.8035 2.2732 1.4757 1.4757 0.7120 0.7120 0.7125 0.7125 0.5357 0.5357 0.4832 0.3783 0.3783 0.1250 0.3188 0.2562 0.2562 0.2400 0.1906 0.1995 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.18156612 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399703.91654612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.01737057 PAW double counting = 61921.47006177 -60299.55362329 entropy T*S EENTRO = -0.02907748 eigenvalues EBANDS = -2629.97301237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.05865427 eV energy without entropy = -409.02957679 energy(sigma->0) = -409.04896177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12999 total energy-change (2. order) : 0.8892155E+00 (-0.1127443E-01) number of electron 674.0000015 magnetization 32.0758951 augmentation part 200.1420033 magnetization 24.0836840 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.979273 electrons x Angstroem Tr[quadrupol] -14393.878628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028055 eV added-field ion interaction 58.643489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60461E+00 rms(broyden)= 0.60460E+00 rms(prec ) = 0.65447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9571 4.9272 4.3509 2.2766 1.4526 1.4526 0.7176 0.7176 0.6754 0.6754 0.7083 0.7083 0.5518 0.3767 0.3767 0.1250 0.3360 0.2869 0.2581 0.2403 0.2403 0.1906 0.1998 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.26761369 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399693.66471884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.89058767 PAW double counting = 61962.09271644 -60340.29959117 entropy T*S EENTRO = -0.02670456 eigenvalues EBANDS = -2630.17394849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.16943874 eV energy without entropy = -408.14273418 energy(sigma->0) = -408.16053722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13588 total energy-change (2. order) : 0.6747083E-01 (-0.9540675E-02) number of electron 674.0000015 magnetization 36.9579835 augmentation part 200.1595469 magnetization 27.5349817 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.053700 electrons x Angstroem Tr[quadrupol] -14392.879669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032482 eV added-field ion interaction 53.668968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59798E+00 rms(broyden)= 0.59798E+00 rms(prec ) = 0.63062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0130 6.1189 4.9570 2.3510 1.4353 1.4353 0.8069 0.8069 0.7101 0.7101 0.6895 0.6895 0.5785 0.3764 0.3764 0.3501 0.1250 0.3075 0.2601 0.2464 0.2414 0.2000 0.1906 0.1744 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.28866678 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399685.29431704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.17286768 PAW double counting = 61992.15765198 -60370.43119812 entropy T*S EENTRO = -0.01252161 eigenvalues EBANDS = -2633.72772410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.10196790 eV energy without entropy = -408.08944629 energy(sigma->0) = -408.09779403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14568 total energy-change (2. order) : 0.3980205E+00 (-0.1786820E-01) number of electron 674.0000015 magnetization 29.9560101 augmentation part 200.1554529 magnetization 19.5136227 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.160803 electrons x Angstroem Tr[quadrupol] -14391.401034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039420 eV added-field ion interaction 55.660735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72236E+00 rms(broyden)= 0.72236E+00 rms(prec ) = 0.73146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9056 5.9373 2.2429 1.7796 1.7796 1.4024 1.4024 0.7109 0.7109 0.8179 0.8179 0.6568 0.6568 0.6654 0.3765 0.3765 0.3707 0.1250 0.3100 0.2591 0.2499 0.2406 0.1999 0.1900 0.1900 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.27349501 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399666.04964587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.06881196 PAW double counting = 62007.68824903 -60385.84189087 entropy T*S EENTRO = 0.00131317 eigenvalues EBANDS = -2655.58888636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.70394740 eV energy without entropy = -407.70526056 energy(sigma->0) = -407.70438512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14615 total energy-change (2. order) :-0.2661761E+01 (-0.3213388E-01) number of electron 674.0000015 magnetization 22.0245176 augmentation part 200.1093675 magnetization 13.2220217 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.937510 electrons x Angstroem Tr[quadrupol] -14393.471483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025713 eV added-field ion interaction 36.562255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49813E+00 rms(broyden)= 0.49812E+00 rms(prec ) = 0.50745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0221 8.3951 2.0854 2.0854 2.2309 1.4040 1.4040 1.0486 1.0486 0.7079 0.7079 0.6442 0.6442 0.5626 0.5626 0.3767 0.3767 0.3573 0.1250 0.3065 0.2559 0.2559 0.2396 0.1998 0.1904 0.1888 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.18872233 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399704.78983110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.13460154 PAW double counting = 61952.25156717 -60330.31090595 entropy T*S EENTRO = -0.01602955 eigenvalues EBANDS = -2597.56843958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.36570861 eV energy without entropy = -410.34967906 energy(sigma->0) = -410.36036543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16234 total energy-change (2. order) :-0.2779806E+01 (-0.9492799E-01) number of electron 674.0000015 magnetization 16.0342599 augmentation part 200.0186028 magnetization 10.5419050 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.598954 electrons x Angstroem Tr[quadrupol] -14397.199997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010495 eV added-field ion interaction 21.571741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55668E+00 rms(broyden)= 0.55666E+00 rms(prec ) = 0.57758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0876 10.2241 2.2939 2.2939 2.1619 1.4559 1.4559 1.1298 1.1298 0.7080 0.7080 0.6750 0.6750 0.5471 0.5471 0.3767 0.3767 0.1250 0.3681 0.3303 0.2871 0.2587 0.2493 0.2406 0.1998 0.1905 0.1882 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.21342654 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399756.44036164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.62236317 PAW double counting = 61866.70067544 -60244.44218847 entropy T*S EENTRO = -0.03000093 eigenvalues EBANDS = -2531.51403564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.14551500 eV energy without entropy = -413.11551407 energy(sigma->0) = -413.13551469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15040 total energy-change (2. order) :-0.8564848E+00 (-0.2931860E-01) number of electron 674.0000015 magnetization 9.7335548 augmentation part 199.9557480 magnetization 6.6778831 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.306165 electrons x Angstroem Tr[quadrupol] -14400.012163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002742 eV added-field ion interaction 5.545859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56664E+00 rms(broyden)= 0.56662E+00 rms(prec ) = 0.58771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1537 12.7498 2.2464 2.2464 2.1001 1.5315 1.5315 1.1559 1.1559 0.7084 0.7084 0.6784 0.6784 0.5493 0.5493 0.3766 0.3766 0.4506 0.3565 0.1250 0.2988 0.2594 0.2452 0.2452 0.2340 0.1998 0.1699 0.1905 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.19529668 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399796.95815193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.72526265 PAW double counting = 61849.71165689 -60227.58329943 entropy T*S EENTRO = -0.01048800 eigenvalues EBANDS = -2474.82688325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00199985 eV energy without entropy = -413.99151184 energy(sigma->0) = -413.99850384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14693 total energy-change (2. order) :-0.8986392E+00 (-0.2135422E-01) number of electron 674.0000015 magnetization 5.2947794 augmentation part 199.9482321 magnetization 3.6800948 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.141159 electrons x Angstroem Tr[quadrupol] -14403.437883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000583 eV added-field ion interaction 8.032116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44919E+00 rms(broyden)= 0.44918E+00 rms(prec ) = 0.50764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1674 14.1730 2.1436 2.1436 2.0794 1.5987 1.5987 1.1457 1.1457 0.7092 0.7092 0.6848 0.6848 0.5525 0.5525 0.3762 0.3762 0.4036 0.1250 0.3264 0.3264 0.3262 0.2568 0.2568 0.2388 0.1998 0.1905 0.1868 0.1696 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.68371286 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399833.67321116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81571705 PAW double counting = 61825.54962601 -60203.58356960 entropy T*S EENTRO = 0.01292880 eigenvalues EBANDS = -2440.45044953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90063903 eV energy without entropy = -414.91356783 energy(sigma->0) = -414.90494863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13009 total energy-change (2. order) :-0.3861460E+00 (-0.9422289E-02) number of electron 674.0000015 magnetization 4.5898825 augmentation part 199.9576625 magnetization 3.6703455 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.006215 electrons x Angstroem Tr[quadrupol] -14405.164559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.446346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36602E+00 rms(broyden)= 0.36602E+00 rms(prec ) = 0.44037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1586 14.5693 2.1355 2.1355 2.0474 1.6244 1.6244 1.1434 1.1434 0.7096 0.7096 0.6779 0.6779 0.5698 0.5698 0.4496 0.4496 0.3768 0.3768 0.3707 0.1250 0.3148 0.2827 0.2580 0.2471 0.2415 0.1998 0.1904 0.1896 0.1700 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.20583296 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399856.86873249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.39466679 PAW double counting = 61806.43646326 -60184.58510402 entropy T*S EENTRO = 0.00968337 eigenvalues EBANDS = -2408.62420142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28678503 eV energy without entropy = -415.29646840 energy(sigma->0) = -415.29001282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10771 total energy-change (2. order) :-0.1517992E+00 (-0.1358847E-02) number of electron 674.0000015 magnetization 4.5263814 augmentation part 199.9693241 magnetization 3.7576771 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.038851 electrons x Angstroem Tr[quadrupol] -14405.311733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction -3.138007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32742E+00 rms(broyden)= 0.32742E+00 rms(prec ) = 0.39002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2061 15.7709 2.1535 2.1535 1.8803 1.8803 1.7342 1.1337 1.1337 0.8212 0.8212 0.7053 0.7053 0.6948 0.6948 0.5988 0.5988 0.3766 0.3766 0.4239 0.3660 0.1250 0.3046 0.2733 0.2559 0.2516 0.2397 0.1998 0.1905 0.1877 0.1699 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.51412909 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399856.29169478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19230461 PAW double counting = 61815.36357827 -60193.66051466 entropy T*S EENTRO = 0.00822755 eigenvalues EBANDS = -2406.30922085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.43858424 eV energy without entropy = -415.44681179 energy(sigma->0) = -415.44132675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11778 total energy-change (2. order) :-0.4214568E+00 (-0.3309754E-02) number of electron 674.0000015 magnetization 2.2842939 augmentation part 199.9981785 magnetization 1.5802701 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.090410 electrons x Angstroem Tr[quadrupol] -14405.039131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000239 eV added-field ion interaction -7.572185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22102E+00 rms(broyden)= 0.22102E+00 rms(prec ) = 0.24404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 19.7927 2.4524 2.4524 1.8873 1.8873 1.4068 1.4068 1.3936 0.8031 0.8031 0.7084 0.7084 0.7123 0.7123 0.5901 0.5901 0.5481 0.3766 0.3766 0.3768 0.1250 0.3372 0.3059 0.2583 0.2561 0.2399 0.2444 0.1998 0.1905 0.1876 0.1698 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.07975635 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399844.37684769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.57277958 PAW double counting = 61870.72614371 -60249.56672564 entropy T*S EENTRO = 0.00582510 eigenvalues EBANDS = -2413.04557897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86004103 eV energy without entropy = -415.86586613 energy(sigma->0) = -415.86198273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12034 total energy-change (2. order) :-0.3084299E+00 (-0.3543690E-02) number of electron 674.0000015 magnetization 1.0870445 augmentation part 200.0446121 magnetization 0.8527387 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.209143 electrons x Angstroem Tr[quadrupol] -14405.908906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001280 eV added-field ion interaction -10.028443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16209E+00 rms(broyden)= 0.16209E+00 rms(prec ) = 0.17663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 21.6413 2.5782 2.5782 1.8213 1.8213 1.4333 1.4333 1.4173 0.8068 0.8068 0.7834 0.7834 0.7103 0.7103 0.5791 0.5791 0.5271 0.5271 0.3767 0.3767 0.3663 0.1250 0.3176 0.2987 0.2574 0.2537 0.2391 0.2427 0.1998 0.1905 0.1876 0.1698 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.62245717 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399841.42315482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03432053 PAW double counting = 61884.50464170 -60263.72738691 entropy T*S EENTRO = 0.00488479 eigenvalues EBANDS = -2412.92883995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16847095 eV energy without entropy = -416.17335574 energy(sigma->0) = -416.17009921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10781 total energy-change (2. order) :-0.1445337E+00 (-0.1269938E-02) number of electron 674.0000015 magnetization 0.9437532 augmentation part 200.0681402 magnetization 0.9523253 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.194467 electrons x Angstroem Tr[quadrupol] -14406.068135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001106 eV added-field ion interaction -12.225826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18121E+00 rms(broyden)= 0.18121E+00 rms(prec ) = 0.21692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 22.0705 2.6773 2.6773 1.8218 1.8218 1.4596 1.4596 1.4774 0.8432 0.8432 0.7110 0.7110 0.7974 0.7974 0.5948 0.5948 0.5714 0.5714 0.3767 0.3767 0.1250 0.3496 0.3431 0.2998 0.2998 0.2561 0.2546 0.2400 0.2409 0.1998 0.1905 0.1876 0.1698 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.42524783 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399839.16328474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.81591937 PAW double counting = 61875.43220987 -60254.68898275 entropy T*S EENTRO = 0.00426312 eigenvalues EBANDS = -2412.88298393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31300469 eV energy without entropy = -416.31726781 energy(sigma->0) = -416.31442573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10414 total energy-change (2. order) :-0.6207699E-01 (-0.6152946E-03) number of electron 674.0000015 magnetization 0.9645418 augmentation part 200.0767154 magnetization 0.9985593 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.158208 electrons x Angstroem Tr[quadrupol] -14405.629100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000732 eV added-field ion interaction -10.890320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16284E+00 rms(broyden)= 0.16284E+00 rms(prec ) = 0.20014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3614 22.2741 2.7271 2.7271 1.8310 1.8310 1.5330 1.4652 1.4652 0.8859 0.8859 0.7118 0.7118 0.8210 0.8210 0.6221 0.6221 0.5588 0.5588 0.5191 0.3766 0.3766 0.3722 0.1250 0.3422 0.3075 0.2736 0.2563 0.2520 0.2404 0.2381 0.1998 0.1905 0.1876 0.1698 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.76112824 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399826.99528106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68386266 PAW double counting = 61880.19100556 -60259.49480830 entropy T*S EENTRO = 0.00381203 eigenvalues EBANDS = -2426.26940736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37508168 eV energy without entropy = -416.37889371 energy(sigma->0) = -416.37635235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10564 total energy-change (2. order) :-0.1064441E+00 (-0.4510463E-03) number of electron 674.0000015 magnetization 0.9034506 augmentation part 200.0873927 magnetization 0.9264489 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.135362 electrons x Angstroem Tr[quadrupol] -14405.176301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000536 eV added-field ion interaction -9.317716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13660E+00 rms(broyden)= 0.13660E+00 rms(prec ) = 0.16360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3600 22.6248 2.7622 2.7622 1.8419 1.8419 1.7352 1.4569 1.4569 1.0383 1.0383 0.7109 0.7109 0.7676 0.7676 0.6983 0.6983 0.6013 0.6013 0.5626 0.3766 0.3766 0.1250 0.3575 0.3575 0.3081 0.2845 0.2561 0.2541 0.2409 0.2396 0.1998 0.1698 0.1682 0.1876 0.1905 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.33392793 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399814.43374184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51804529 PAW double counting = 61882.71588593 -60262.04674739 entropy T*S EENTRO = 0.00346463 eigenvalues EBANDS = -2440.31696691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48152582 eV energy without entropy = -416.48499045 energy(sigma->0) = -416.48268070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11387 total energy-change (2. order) :-0.1812955E+00 (-0.6764956E-03) number of electron 674.0000015 magnetization 0.8192266 augmentation part 200.1056824 magnetization 0.8430495 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.101863 electrons x Angstroem Tr[quadrupol] -14404.438390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000304 eV added-field ion interaction -6.707892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97628E-01 rms(broyden)= 0.97626E-01 rms(prec ) = 0.10938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3460 22.8122 2.7542 2.7542 1.8494 1.8494 1.9584 1.4736 1.4736 1.0714 1.0714 0.7101 0.7101 0.7725 0.7725 0.7080 0.7080 0.6035 0.6035 0.5556 0.3766 0.3766 0.3690 0.3690 0.1250 0.3213 0.2994 0.2761 0.2572 0.2517 0.2412 0.2388 0.1998 0.1905 0.1876 0.1683 0.1698 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.94398468 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399793.42675522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24846178 PAW double counting = 61882.45628718 -60261.80234169 entropy T*S EENTRO = 0.00280163 eigenvalues EBANDS = -2463.82986623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66282133 eV energy without entropy = -416.66562296 energy(sigma->0) = -416.66375521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.1732699E+00 (-0.4410394E-03) number of electron 674.0000015 magnetization 0.8161420 augmentation part 200.1197977 magnetization 0.8398749 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.061652 electrons x Angstroem Tr[quadrupol] -14403.752963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction -3.875958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72901E-01 rms(broyden)= 0.72899E-01 rms(prec ) = 0.79930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3465 22.9140 2.7707 2.7707 2.2173 1.8547 1.8547 1.5530 1.5530 1.1374 1.1374 0.7102 0.7102 0.8045 0.8045 0.7227 0.7227 0.6164 0.6164 0.5716 0.5716 0.3766 0.3766 0.3665 0.3665 0.1250 0.3057 0.3057 0.2629 0.2559 0.2513 0.2408 0.2390 0.1998 0.1905 0.1876 0.1698 0.1682 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.77611109 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399774.50350141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00718539 PAW double counting = 61880.58673534 -60259.92141043 entropy T*S EENTRO = 0.00262906 eigenvalues EBANDS = -2485.52844677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83609120 eV energy without entropy = -416.83872025 energy(sigma->0) = -416.83696755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11608 total energy-change (2. order) :-0.1506346E+00 (-0.5847761E-03) number of electron 674.0000015 magnetization 1.0698691 augmentation part 200.1367473 magnetization 1.0668471 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.009408 electrons x Angstroem Tr[quadrupol] -14402.780461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.535352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64168E-01 rms(broyden)= 0.64167E-01 rms(prec ) = 0.74888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 22.8270 2.9751 2.9751 2.1870 1.8473 1.8473 1.5667 1.5667 1.3210 1.3210 0.8298 0.8298 0.7108 0.7108 0.7214 0.7214 0.6578 0.6578 0.6065 0.6065 0.4729 0.3766 0.3766 0.1250 0.3595 0.3474 0.3088 0.2921 0.2574 0.2546 0.2467 0.2408 0.2384 0.1998 0.1905 0.1876 0.1698 0.1682 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18752944 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399749.70855325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78470744 PAW double counting = 61882.04806568 -60261.39022588 entropy T*S EENTRO = 0.00267249 eigenvalues EBANDS = -2514.65552828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98672583 eV energy without entropy = -416.98939832 energy(sigma->0) = -416.98761666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12450 total energy-change (2. order) :-0.1083340E+00 (-0.1006061E-02) number of electron 674.0000015 magnetization 1.1451352 augmentation part 200.1640024 magnetization 1.0470145 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.117649 electrons x Angstroem Tr[quadrupol] -14401.184843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction 5.290295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52128E-01 rms(broyden)= 0.52124E-01 rms(prec ) = 0.64833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3435 22.7447 3.2644 3.2644 1.8463 1.8463 2.0066 2.0066 1.3726 1.3726 1.3246 0.8784 0.8784 0.7108 0.7108 0.7252 0.7252 0.7016 0.7016 0.6128 0.6128 0.5702 0.3766 0.3766 0.3724 0.3724 0.1250 0.3334 0.3071 0.2861 0.2566 0.2546 0.2434 0.2415 0.2384 0.1998 0.1905 0.1876 0.1698 0.1682 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.94207068 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399713.79651954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58391741 PAW double counting = 61889.27938862 -60268.68576631 entropy T*S EENTRO = 0.00235773 eigenvalues EBANDS = -2555.16511498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09505985 eV energy without entropy = -417.09741758 energy(sigma->0) = -417.09584576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12236 total energy-change (2. order) :-0.7938137E-01 (-0.8755310E-03) number of electron 674.0000015 magnetization 0.8317611 augmentation part 200.1842786 magnetization 0.6691013 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.204340 electrons x Angstroem Tr[quadrupol] -14399.521386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001222 eV added-field ion interaction 4.920759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39738E-01 rms(broyden)= 0.39735E-01 rms(prec ) = 0.43227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 22.7821 5.1965 2.7800 2.5390 2.5390 1.8465 1.8465 1.4017 1.4017 1.2520 0.9751 0.7106 0.7106 0.8115 0.7216 0.7216 0.7599 0.7599 0.6354 0.6354 0.5856 0.5856 0.3766 0.3766 0.3648 0.3648 0.1250 0.3180 0.3071 0.2871 0.2567 0.2541 0.2436 0.2408 0.2383 0.1998 0.1905 0.1876 0.1698 0.1682 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.57171725 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399682.31965284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43144878 PAW double counting = 61897.52368183 -60277.01841126 entropy T*S EENTRO = 0.00235052 eigenvalues EBANDS = -2586.11018204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17444122 eV energy without entropy = -417.17679174 energy(sigma->0) = -417.17522472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12600 total energy-change (2. order) :-0.4239535E-01 (-0.1131548E-02) number of electron 674.0000015 magnetization 0.5547954 augmentation part 200.1962385 magnetization 0.3953309 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.263483 electrons x Angstroem Tr[quadrupol] -14398.540139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002031 eV added-field ion interaction 18.136984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51024E-01 rms(broyden)= 0.51021E-01 rms(prec ) = 0.57707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4253 22.8929 7.5016 2.7553 2.7553 2.2933 1.8463 1.8463 1.4299 1.4299 1.2843 0.8720 0.8720 0.7107 0.7107 0.7895 0.7895 0.7171 0.7171 0.6815 0.6815 0.5610 0.5610 0.3766 0.3766 0.3951 0.1250 0.3614 0.3338 0.3076 0.2871 0.2871 0.2556 0.2556 0.2419 0.2419 0.2380 0.1998 0.1905 0.1876 0.1698 0.1682 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.78713317 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399650.04339215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33131498 PAW double counting = 61902.80856422 -60282.34782186 entropy T*S EENTRO = 0.00235906 eigenvalues EBANDS = -2631.49960053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21683657 eV energy without entropy = -417.21919563 energy(sigma->0) = -417.21762292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11539 total energy-change (2. order) :-0.5751765E-01 (-0.5066094E-03) number of electron 674.0000015 magnetization 0.4126901 augmentation part 200.1983130 magnetization 0.2799269 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.292740 electrons x Angstroem Tr[quadrupol] -14398.028643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002507 eV added-field ion interaction 25.391481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46662E-01 rms(broyden)= 0.46661E-01 rms(prec ) = 0.54226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 23.0077 8.1744 2.7537 2.7537 2.2147 1.8462 1.8462 1.4507 1.4507 1.1347 1.1347 0.7108 0.7108 0.8527 0.8527 0.7202 0.7202 0.7711 0.6808 0.6808 0.5562 0.5562 0.5584 0.3766 0.3766 0.3679 0.3679 0.1250 0.3304 0.3073 0.2952 0.2683 0.2574 0.2530 0.2433 0.2406 0.2385 0.1998 0.1905 0.1876 0.1698 0.1682 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.04115444 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399633.01957576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25128233 PAW double counting = 61905.23849926 -60284.77815924 entropy T*S EENTRO = 0.00210433 eigenvalues EBANDS = -2655.75426612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27435422 eV energy without entropy = -417.27645855 energy(sigma->0) = -417.27505567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10605 total energy-change (2. order) :-0.3643571E-01 (-0.9414078E-04) number of electron 674.0000015 magnetization 0.2686489 augmentation part 200.1952273 magnetization 0.1749378 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.281343 electrons x Angstroem Tr[quadrupol] -14398.167211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002316 eV added-field ion interaction 26.921154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37106E-01 rms(broyden)= 0.37106E-01 rms(prec ) = 0.42557E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4291 23.0917 8.7537 2.7396 2.7396 2.2202 1.8462 1.8462 1.4839 1.4839 1.2584 1.2584 0.9174 0.9174 0.7108 0.7108 0.7254 0.7254 0.7046 0.7046 0.6621 0.6138 0.6138 0.5683 0.4904 0.3766 0.3766 0.1250 0.3628 0.3628 0.3231 0.3061 0.2880 0.2598 0.2550 0.2550 0.2418 0.2418 0.2382 0.1998 0.1905 0.1876 0.1698 0.1682 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.57101849 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399633.64839437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21819824 PAW double counting = 61907.20043882 -60286.74807488 entropy T*S EENTRO = 0.00205935 eigenvalues EBANDS = -2656.65064211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31078993 eV energy without entropy = -417.31284928 energy(sigma->0) = -417.31147638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11245 total energy-change (2. order) :-0.4734029E-01 (-0.1563208E-03) number of electron 674.0000015 magnetization -0.0561320 augmentation part 200.1903907 magnetization -0.1032771 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.268348 electrons x Angstroem Tr[quadrupol] -14398.244658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002107 eV added-field ion interaction 26.478429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25037E-01 rms(broyden)= 0.25037E-01 rms(prec ) = 0.27472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 23.6078 6.8803 2.9555 1.7541 1.7541 2.2932 1.6961 1.6961 1.0196 1.0196 0.7199 0.7199 0.8844 0.8844 0.6970 0.6970 0.6247 0.6247 0.6075 0.6075 0.5457 0.3692 0.3692 0.1331 0.3365 0.3180 0.1654 0.1682 0.1706 0.2042 0.1877 0.1941 0.2999 0.2873 0.2634 0.2571 0.2468 0.2382 0.2400 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.12850254 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399635.88097744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17741432 PAW double counting = 61910.12354896 -60289.68604300 entropy T*S EENTRO = 0.00189696 eigenvalues EBANDS = -2653.96707909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35813023 eV energy without entropy = -417.36002719 energy(sigma->0) = -417.35876255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12570 total energy-change (2. order) : 0.1137026E-02 (-0.3283165E-03) number of electron 674.0000015 magnetization 0.0748174 augmentation part 200.1746830 magnetization 0.1097872 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.239116 electrons x Angstroem Tr[quadrupol] -14398.228587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001673 eV added-field ion interaction 15.032804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26964E-01 rms(broyden)= 0.26962E-01 rms(prec ) = 0.35368E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 23.3541 7.4280 2.9519 1.8020 1.8020 2.2215 1.8927 1.8927 1.0819 1.0819 0.8807 0.8807 0.7099 0.7099 0.7313 0.7313 0.6221 0.6221 0.6510 0.6510 0.5491 0.4121 0.3697 0.3697 0.1397 0.3276 0.3170 0.1654 0.1681 0.1712 0.2047 0.1942 0.1877 0.2930 0.2786 0.2629 0.2569 0.2382 0.2396 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.68331182 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399649.59772185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22680817 PAW double counting = 61903.63747415 -60283.13230894 entropy T*S EENTRO = 0.00211597 eigenvalues EBANDS = -2628.92127904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35699320 eV energy without entropy = -417.35910917 energy(sigma->0) = -417.35769852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11296 total energy-change (2. order) :-0.3084920E-01 (-0.1097035E-03) number of electron 674.0000015 magnetization 0.1771762 augmentation part 200.1676929 magnetization 0.1857648 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.223354 electrons x Angstroem Tr[quadrupol] -14398.388767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001459 eV added-field ion interaction 19.373154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13315E-01 rms(broyden)= 0.13312E-01 rms(prec ) = 0.15540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4499 23.1287 8.9085 2.9410 1.7959 1.7959 2.2198 2.2198 2.0323 1.2698 1.2698 0.8817 0.8817 0.7152 0.7152 0.7164 0.7164 0.6810 0.6810 0.6035 0.6035 0.5536 0.5536 0.3743 0.3743 0.1370 0.3521 0.3187 0.3187 0.1654 0.1681 0.1703 0.1937 0.2043 0.1878 0.2925 0.2758 0.2588 0.2570 0.2379 0.2438 0.2397 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.02387501 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399649.71341148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20582962 PAW double counting = 61904.10998551 -60283.58471641 entropy T*S EENTRO = 0.00203574 eigenvalues EBANDS = -2633.17604692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38784240 eV energy without entropy = -417.38987814 energy(sigma->0) = -417.38852098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11409 total energy-change (2. order) :-0.3647185E-01 (-0.1050224E-03) number of electron 674.0000015 magnetization 0.1203273 augmentation part 200.1626400 magnetization 0.1013585 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.215225 electrons x Angstroem Tr[quadrupol] -14398.395997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001355 eV added-field ion interaction 20.594475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17165E-01 rms(broyden)= 0.17165E-01 rms(prec ) = 0.22542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 23.2728 9.7552 2.9109 2.2940 2.2940 1.8296 1.8296 1.7920 1.3459 1.3459 0.8881 0.8881 0.7171 0.7171 0.6979 0.6979 0.7114 0.7114 0.6114 0.6114 0.5221 0.5221 0.5118 0.3741 0.3741 0.1383 0.3460 0.3198 0.3198 0.1654 0.1681 0.1710 0.1876 0.1943 0.2039 0.2921 0.2764 0.2622 0.2578 0.2380 0.2387 0.2430 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.24530030 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399649.87282810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18043845 PAW double counting = 61903.07432929 -60282.52433170 entropy T*S EENTRO = 0.00194714 eigenvalues EBANDS = -2634.27377616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42431425 eV energy without entropy = -417.42626139 energy(sigma->0) = -417.42496330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10249 total energy-change (2. order) :-0.2677724E-01 (-0.2147581E-04) number of electron 674.0000015 magnetization 0.0049734 augmentation part 200.1635265 magnetization -0.0093747 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.212951 electrons x Angstroem Tr[quadrupol] -14398.395911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001327 eV added-field ion interaction 21.012255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12725E-01 rms(broyden)= 0.12725E-01 rms(prec ) = 0.17162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4674 23.4461 10.5806 2.9183 2.3708 2.3708 1.8324 1.8324 1.4635 1.4635 1.3721 1.0993 0.8856 0.8856 0.7119 0.7119 0.7102 0.7102 0.7415 0.6268 0.6268 0.6555 0.6555 0.5087 0.3923 0.3687 0.3687 0.1380 0.3428 0.3203 0.3128 0.1654 0.1681 0.1709 0.1876 0.1944 0.2038 0.2917 0.2768 0.2637 0.2558 0.2385 0.2385 0.2425 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.66310815 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399649.40473818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15295126 PAW double counting = 61901.61012269 -60281.05673083 entropy T*S EENTRO = 0.00199619 eigenvalues EBANDS = -2635.16240730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45109149 eV energy without entropy = -417.45308768 energy(sigma->0) = -417.45175689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11097 total energy-change (2. order) :-0.3748368E-01 (-0.3207721E-04) number of electron 674.0000015 magnetization 0.0310460 augmentation part 200.1660436 magnetization 0.0336641 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.204476 electrons x Angstroem Tr[quadrupol] -14398.396168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001223 eV added-field ion interaction 20.176007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89531E-02 rms(broyden)= 0.89529E-02 rms(prec ) = 0.12329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3985 19.7998 9.3233 2.6976 2.2448 2.2448 1.8048 1.8048 1.3390 1.3390 1.0152 0.7480 0.7480 0.7971 0.7971 0.8097 0.6611 0.6611 0.6173 0.6173 0.5079 0.5079 0.4397 0.0967 0.3660 0.3660 0.1653 0.1678 0.1678 0.1877 0.1998 0.2106 0.3251 0.3095 0.2895 0.3068 0.2769 0.2541 0.2391 0.2441 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.82696361 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399649.65833261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11165250 PAW double counting = 61899.14559655 -60278.59250580 entropy T*S EENTRO = 0.00208355 eigenvalues EBANDS = -2634.06863950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48857517 eV energy without entropy = -417.49065872 energy(sigma->0) = -417.48926969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10712 total energy-change (2. order) :-0.1435917E-01 (-0.1881196E-04) number of electron 674.0000015 magnetization 0.0608444 augmentation part 200.1662437 magnetization 0.0596866 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.195219 electrons x Angstroem Tr[quadrupol] -14398.424842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001115 eV added-field ion interaction 19.262567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84693E-02 rms(broyden)= 0.84691E-02 rms(prec ) = 0.12095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4013 19.5230 9.8547 2.6952 2.2961 2.2961 1.8135 1.8135 1.8020 1.2977 1.2977 0.7418 0.7418 0.7727 0.7727 0.8001 0.6981 0.6202 0.6202 0.6199 0.6199 0.4943 0.4943 0.0929 0.3703 0.3703 0.3598 0.1688 0.1675 0.1653 0.1877 0.1998 0.2109 0.3224 0.3087 0.3002 0.2900 0.2766 0.2527 0.2440 0.2392 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.91363208 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399651.14125784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10002674 PAW double counting = 61898.78406287 -60278.23390876 entropy T*S EENTRO = 0.00215866 eigenvalues EBANDS = -2631.67225463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50293435 eV energy without entropy = -417.50509300 energy(sigma->0) = -417.50365390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9496 total energy-change (2. order) :-0.7675248E-02 (-0.1135441E-04) number of electron 674.0000015 magnetization 0.0421971 augmentation part 200.1657817 magnetization 0.0334561 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.190390 electrons x Angstroem Tr[quadrupol] -14398.142560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001060 eV added-field ion interaction 12.537550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54275E-02 rms(broyden)= 0.54272E-02 rms(prec ) = 0.69350E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4000 19.5532 9.9976 2.6838 2.4167 2.4167 1.8377 1.8377 2.0388 1.3708 1.3708 0.7578 0.7578 0.8012 0.8012 0.7683 0.7683 0.6281 0.6031 0.6031 0.5902 0.5902 0.0931 0.4342 0.4342 0.3704 0.3704 0.1688 0.1675 0.1654 0.1877 0.1998 0.2108 0.3391 0.3147 0.3091 0.2969 0.2900 0.2766 0.2526 0.2392 0.2440 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.18867007 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399652.36791820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09432707 PAW double counting = 61898.25273426 -60277.70046912 entropy T*S EENTRO = 0.00212343 eigenvalues EBANDS = -2623.72468364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51060959 eV energy without entropy = -417.51273303 energy(sigma->0) = -417.51131741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8463 total energy-change (2. order) :-0.2347029E-02 (-0.5181057E-05) number of electron 674.0000015 magnetization 0.0079729 augmentation part 200.1657005 magnetization 0.0018515 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.181556 electrons x Angstroem Tr[quadrupol] -14398.080314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000964 eV added-field ion interaction 9.247339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41306E-02 rms(broyden)= 0.41304E-02 rms(prec ) = 0.54827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4090 19.9508 9.9762 2.7588 2.7588 1.8753 1.8753 2.4428 2.1828 1.3816 1.3816 0.8907 0.8907 0.7159 0.7159 0.7819 0.7819 0.6787 0.6207 0.6207 0.6254 0.6254 0.4835 0.4835 0.0905 0.3959 0.3647 0.3647 0.1687 0.1675 0.1653 0.1877 0.1997 0.2096 0.3266 0.3122 0.3092 0.2911 0.2793 0.2766 0.2522 0.2392 0.2441 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.89855513 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399654.09419251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09402468 PAW double counting = 61897.66858165 -60277.11785473 entropy T*S EENTRO = 0.00214468 eigenvalues EBANDS = -2618.70882206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51295662 eV energy without entropy = -417.51510130 energy(sigma->0) = -417.51367152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7772 total energy-change (2. order) :-0.8728488E-03 (-0.3072516E-05) number of electron 674.0000015 magnetization -0.0034444 augmentation part 200.1657435 magnetization -0.0033763 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.174340 electrons x Angstroem Tr[quadrupol] -14398.079187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000889 eV added-field ion interaction 7.319290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27213E-02 rms(broyden)= 0.27210E-02 rms(prec ) = 0.38968E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4086 19.9464 10.2699 3.3154 2.7393 1.8996 1.8996 2.2654 2.2654 1.3875 1.3875 0.9228 0.9228 0.6979 0.6979 0.8044 0.8044 0.7330 0.6360 0.6360 0.6452 0.6452 0.4980 0.4980 0.0797 0.4316 0.3680 0.3680 0.3602 0.1689 0.1653 0.1675 0.1875 0.1996 0.2091 0.3248 0.3098 0.3039 0.2899 0.2767 0.2714 0.2518 0.2392 0.2441 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.97058095 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399655.70098847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09536035 PAW double counting = 61897.25306147 -60276.70455077 entropy T*S EENTRO = 0.00216404 eigenvalues EBANDS = -2615.17406359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51382947 eV energy without entropy = -417.51599352 energy(sigma->0) = -417.51455082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7114 total energy-change (2. order) :-0.6556286E-03 (-0.1795547E-05) number of electron 674.0000015 magnetization -0.0052485 augmentation part 200.1657938 magnetization -0.0034835 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.170855 electrons x Angstroem Tr[quadrupol] -14398.096502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000854 eV added-field ion interaction 6.663235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17188E-02 rms(broyden)= 0.17185E-02 rms(prec ) = 0.23754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 14.1339 9.4665 3.3103 2.5736 1.6897 1.6897 2.1217 1.9714 1.2908 0.7363 0.7363 0.7590 0.7590 0.9004 0.8303 0.8303 0.5879 0.5879 0.6170 0.6170 0.0617 0.4644 0.3896 0.1874 0.1710 0.1676 0.1653 0.3683 0.3504 0.2215 0.3268 0.3239 0.2990 0.2908 0.2751 0.2649 0.2569 0.2444 0.2383 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.31456154 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399656.60752859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09649074 PAW double counting = 61897.12808508 -60276.58028447 entropy T*S EENTRO = 0.00214890 eigenvalues EBANDS = -2613.61256484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51448510 eV energy without entropy = -417.51663400 energy(sigma->0) = -417.51520140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6979 total energy-change (2. order) :-0.6463319E-03 (-0.1455303E-05) number of electron 674.0000015 magnetization -0.0073783 augmentation part 200.1659073 magnetization -0.0052059 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.169336 electrons x Angstroem Tr[quadrupol] -14398.318080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000839 eV added-field ion interaction 10.645881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11942E-02 rms(broyden)= 0.11939E-02 rms(prec ) = 0.14373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 14.1388 9.7665 3.5352 2.5925 1.7090 1.7090 2.0777 2.0087 1.4157 0.9909 0.7361 0.7361 0.7552 0.7552 0.8575 0.8575 0.6007 0.6007 0.6143 0.6143 0.0679 0.4598 0.4232 0.3845 0.3532 0.3532 0.1709 0.1676 0.1653 0.1875 0.3256 0.2185 0.3085 0.2924 0.2814 0.2759 0.2567 0.2515 0.2381 0.2406 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.29722255 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399656.97656805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09664213 PAW double counting = 61897.10926102 -60276.56118541 entropy T*S EENTRO = 0.00217310 eigenvalues EBANDS = -2617.22728331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51513143 eV energy without entropy = -417.51730454 energy(sigma->0) = -417.51585580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6517 total energy-change (2. order) :-0.3564699E-03 (-0.7975421E-06) number of electron 674.0000015 magnetization -0.0042933 augmentation part 200.1659019 magnetization -0.0018840 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.167927 electrons x Angstroem Tr[quadrupol] -14398.408558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000825 eV added-field ion interaction 12.060370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65851E-03 rms(broyden)= 0.65804E-03 rms(prec ) = 0.77122E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2914 14.2687 9.7031 3.7410 2.5844 1.7083 1.7083 2.0802 2.0802 1.9211 1.0649 0.7398 0.7398 0.7527 0.7527 0.8657 0.8657 0.6614 0.6614 0.6029 0.6029 0.5011 0.5011 0.0692 0.4009 0.3693 0.3457 0.3457 0.1707 0.1676 0.1653 0.1873 0.3243 0.2140 0.3047 0.2925 0.2753 0.2753 0.2567 0.2369 0.2405 0.2467 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.71172480 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399657.32385513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09714437 PAW double counting = 61897.19751402 -60276.64995153 entropy T*S EENTRO = 0.00215509 eigenvalues EBANDS = -2618.29482606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51548790 eV energy without entropy = -417.51764300 energy(sigma->0) = -417.51620627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5951 total energy-change (2. order) :-0.2788627E-03 (-0.6336705E-06) number of electron 674.0000015 magnetization -0.0011979 augmentation part 200.1659612 magnetization 0.0000850 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.166824 electrons x Angstroem Tr[quadrupol] -14398.396490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000814 eV added-field ion interaction 11.483405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57208E-03 rms(broyden)= 0.57157E-03 rms(prec ) = 0.67718E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2964 14.2970 9.8729 3.9985 2.5912 1.7094 1.7094 2.2220 2.2220 1.9180 1.2327 0.7524 0.7524 0.7489 0.7489 0.8914 0.8358 0.8358 0.5984 0.5984 0.6172 0.6172 0.0694 0.4740 0.4100 0.3942 0.3628 0.1705 0.1673 0.1653 0.1871 0.3466 0.2109 0.3345 0.3207 0.3003 0.2936 0.2722 0.2754 0.2568 0.2349 0.2402 0.2441 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.13477081 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399657.64269128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09774726 PAW double counting = 61897.19924088 -60276.65109336 entropy T*S EENTRO = 0.00215709 eigenvalues EBANDS = -2617.40050470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51576677 eV energy without entropy = -417.51792385 energy(sigma->0) = -417.51648580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4733 total energy-change (2. order) :-0.1608637E-03 (-0.3039444E-06) number of electron 674.0000015 magnetization 0.0017185 augmentation part 200.1658512 magnetization 0.0019561 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.165754 electrons x Angstroem Tr[quadrupol] -14398.384840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000804 eV added-field ion interaction 10.915230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45958E-03 rms(broyden)= 0.45897E-03 rms(prec ) = 0.55551E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2974 14.3098 10.2583 4.0922 2.5795 2.2959 2.2959 1.6930 1.6930 1.9033 1.3350 1.0083 0.7441 0.7441 0.7623 0.7623 0.8525 0.8525 0.0672 0.6002 0.6002 0.6262 0.5674 0.5674 0.4852 0.4006 0.1653 0.1673 0.1705 0.1870 0.3712 0.3577 0.2112 0.3449 0.3332 0.3196 0.2992 0.2936 0.2735 0.2735 0.2568 0.2347 0.2403 0.2460 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.56660657 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399657.97326017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09845710 PAW double counting = 61897.26725229 -60276.71908465 entropy T*S EENTRO = 0.00215302 eigenvalues EBANDS = -2616.50265831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51592763 eV energy without entropy = -417.51808065 energy(sigma->0) = -417.51664530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3986 total energy-change (2. order) :-0.1097076E-03 (-0.1814022E-06) number of electron 674.0000015 magnetization 0.0030806 augmentation part 200.1658025 magnetization 0.0027140 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.165075 electrons x Angstroem Tr[quadrupol] -14398.366421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000797 eV added-field ion interaction 10.378005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37045E-03 rms(broyden)= 0.36970E-03 rms(prec ) = 0.49212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1552 11.1835 6.7211 4.0693 2.3287 2.3287 1.7705 1.5600 1.4625 1.0755 1.0755 1.0996 0.7095 0.7095 0.7206 0.7206 0.7396 0.7396 0.6396 0.6396 0.0521 0.4502 0.4502 0.4036 0.1675 0.1653 0.1866 0.3547 0.3547 0.3521 0.3366 0.2283 0.2283 0.3146 0.3000 0.2896 0.2769 0.2704 0.2403 0.2438 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.02938803 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399658.14349779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09871430 PAW double counting = 61897.27906052 -60276.73085193 entropy T*S EENTRO = 0.00215677 eigenvalues EBANDS = -2615.79561376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51603734 eV energy without entropy = -417.51819411 energy(sigma->0) = -417.51675626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3900 total energy-change (2. order) :-0.6461020E-04 (-0.1226480E-06) number of electron 674.0000015 magnetization 0.0076657 augmentation part 200.1658479 magnetization 0.0069732 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.164465 electrons x Angstroem Tr[quadrupol] -14398.349972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000791 eV added-field ion interaction 9.848909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34381E-03 rms(broyden)= 0.34301E-03 rms(prec ) = 0.45220E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1705 11.2007 7.5362 3.9986 2.3515 2.3515 1.7795 1.6370 1.6370 1.0942 1.0942 1.0849 0.7216 0.7216 0.8235 0.8235 0.7644 0.7644 0.6473 0.6473 0.0541 0.4459 0.4459 0.4381 0.4038 0.1675 0.1653 0.1866 0.3616 0.3616 0.3419 0.2271 0.2271 0.3211 0.2388 0.2437 0.2463 0.2704 0.2769 0.2921 0.2946 0.2991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.50029820 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399658.32987025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09886328 PAW double counting = 61897.23579262 -60276.68770189 entropy T*S EENTRO = 0.00215464 eigenvalues EBANDS = -2615.08024509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51610195 eV energy without entropy = -417.51825659 energy(sigma->0) = -417.51682016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3727 total energy-change (2. order) :-0.3060118E-04 (-0.9815361E-07) number of electron 674.0000015 magnetization 0.0047536 augmentation part 200.1658209 magnetization 0.0030221 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.164174 electrons x Angstroem Tr[quadrupol] -14398.355025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000789 eV added-field ion interaction 9.831528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40251E-03 rms(broyden)= 0.40182E-03 rms(prec ) = 0.46296E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1735 11.2816 7.5858 4.1580 2.5399 2.2436 1.9880 1.8176 1.5367 1.0846 1.0846 1.0990 1.0990 0.7239 0.7239 0.7547 0.7547 0.7524 0.6700 0.6207 0.0571 0.5131 0.5131 0.4298 0.4068 0.1676 0.1653 0.3768 0.1866 0.3582 0.3466 0.3345 0.3211 0.2249 0.2249 0.2995 0.2921 0.2859 0.2745 0.2627 0.2387 0.2462 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.48291969 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399658.44921192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09911245 PAW double counting = 61897.21813409 -60276.66978777 entropy T*S EENTRO = 0.00216011 eigenvalues EBANDS = -2614.94406573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51613255 eV energy without entropy = -417.51829266 energy(sigma->0) = -417.51685259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3163 total energy-change (2. order) :-0.2168529E-04 (-0.4898580E-07) number of electron 674.0000015 magnetization 0.0035138 augmentation part 200.1658687 magnetization 0.0022829 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.163912 electrons x Angstroem Tr[quadrupol] -14398.360323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000786 eV added-field ion interaction 9.815825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21710E-03 rms(broyden)= 0.21582E-03 rms(prec ) = 0.23256E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 11.3414 7.7944 4.1374 2.8948 2.1820 2.1820 1.8199 1.5939 1.1062 1.1062 1.3038 1.1016 0.7307 0.7307 0.7485 0.7485 0.7105 0.6579 0.6579 0.6286 0.0551 0.4904 0.4639 0.4639 0.4028 0.1676 0.1653 0.1845 0.1916 0.3618 0.3618 0.3397 0.2236 0.2368 0.2533 0.2436 0.2464 0.3210 0.3092 0.2737 0.2737 0.2919 0.2981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.46721923 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399658.54531522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09911521 PAW double counting = 61897.16403802 -60276.61580607 entropy T*S EENTRO = 0.00215667 eigenvalues EBANDS = -2614.83216860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51615423 eV energy without entropy = -417.51831091 energy(sigma->0) = -417.51687312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2943 total energy-change (2. order) :-0.1632166E-04 (-0.3340747E-07) number of electron 674.0000015 magnetization 0.0016975 augmentation part 200.1658873 magnetization 0.0008034 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.163725 electrons x Angstroem Tr[quadrupol] -14398.387683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000784 eV added-field ion interaction 10.293092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14530E-03 rms(broyden)= 0.14340E-03 rms(prec ) = 0.15823E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1731 11.4737 7.6155 4.1853 2.9511 2.2266 2.2266 1.8134 1.6370 1.1482 1.1482 1.3449 1.1036 0.7203 0.7203 0.7696 0.7464 0.7464 0.7037 0.7037 0.0548 0.5925 0.5303 0.5303 0.4614 0.4038 0.1678 0.1653 0.1859 0.1953 0.3662 0.3561 0.3385 0.3229 0.3229 0.3055 0.2987 0.2920 0.2762 0.2714 0.2298 0.2298 0.2416 0.2442 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.94448807 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399658.59406900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09911049 PAW double counting = 61897.14018919 -60276.59197429 entropy T*S EENTRO = 0.00215963 eigenvalues EBANDS = -2615.26068118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51617056 eV energy without entropy = -417.51833018 energy(sigma->0) = -417.51689043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2714 total energy-change (2. order) :-0.9892399E-05 (-0.2109149E-07) number of electron 674.0000015 magnetization 0.0016975 augmentation part 200.1658873 magnetization 0.0008034 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.163660 electrons x Angstroem Tr[quadrupol] -14398.388864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000784 eV added-field ion interaction 10.289010 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.94040633 Ewald energy TEWEN = 349814.79397322 -Hartree energ DENC = -399658.61284624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09906855 PAW double counting = 61897.12941816 -60276.58123745 entropy T*S EENTRO = 0.00215812 eigenvalues EBANDS = -2615.23775444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51618045 eV energy without entropy = -417.51833857 energy(sigma->0) = -417.51689982 -------------------------------------------------------------------------------------------------------- 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 -73.9854 2 -73.9842 3 -73.9865 4 -73.9813 5 -73.9797 6 -73.9639 7 -73.9816 8 -73.9795 9 -73.9652 10 -73.9799 11 -73.9818 12 -73.9812 13 -73.9646 14 -73.9791 15 -73.9793 16 -73.9627 17 -74.4946 18 -74.4873 19 -74.4965 20 -74.4813 21 -74.4929 22 -74.4822 23 -74.4887 24 -74.4597 25 -74.4934 26 -74.4965 27 -74.4823 28 -74.4658 29 -74.5079 30 -74.5022 31 -74.4615 32 -74.5032 33 -74.4691 34 -74.4609 35 -74.4821 36 -74.4712 37 -74.4679 38 -74.4739 39 -74.4744 40 -74.4678 41 -74.4685 42 -74.4778 43 -74.4748 44 -74.4736 45 -74.4717 46 -74.4775 47 -74.4735 48 -74.4654 49 -74.0117 50 -73.9425 51 -74.2804 52 -73.9504 53 -73.9448 54 -73.9656 55 -73.9398 56 -73.9808 57 -73.9442 58 -73.9455 59 -73.9613 60 -73.9750 61 -73.9748 62 -73.9583 63 -73.9820 64 -73.9742 65 -41.3861 66 -41.1894 67 -40.0437 68 -40.7736 69 -78.0213 70 -77.2929 71 -75.7369 72 -76.1305 73 -94.3071 E-fermi : -0.3034 XC(G=0): -5.1720 alpha+bet : -5.3685 Fermi energy: -0.3033659934 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9627 1.00000 2 -22.4329 1.00000 3 -21.6424 1.00000 4 -20.2517 1.00000 5 -10.3954 1.00000 6 -10.0922 1.00000 7 -9.9263 1.00000 8 -9.6796 1.00000 9 -8.5691 1.00000 10 -8.0959 1.00000 11 -8.0903 1.00000 12 -8.0902 1.00000 13 -8.0873 1.00000 14 -8.0803 1.00000 15 -8.0800 1.00000 16 -7.6553 1.00000 17 -7.4376 1.00000 18 -7.3948 1.00000 19 -7.1779 1.00000 20 -7.1561 1.00000 21 -7.1520 1.00000 22 -7.0822 1.00000 23 -7.0137 1.00000 24 -7.0099 1.00000 25 -7.0090 1.00000 26 -6.9990 1.00000 27 -6.9971 1.00000 28 -6.9956 1.00000 29 -6.9939 1.00000 30 -6.9926 1.00000 31 -6.8057 1.00000 32 -6.5514 1.00000 33 -6.5480 1.00000 34 -6.5395 1.00000 35 -6.2569 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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) -37.66226 E6 (eV) : -19.8990 E8 (eV) : -17.7632 % 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 385415.62948384664.26390************ -197.60242 329.75052 154.12485 Hartree395573.32985394979.37021************ -75.22974 220.89831 184.46910 E(xc) -2991.19146 -2991.92467 -3010.67629 -0.49692 0.40247 -0.19818 Local ************************798981.88669 245.62551 -543.24362 -348.62564 n-local 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-.213E+01 -.131E-03 -.230E-03 0.334E-03 ----------------------------------------------------------------------------------------------- -.165E+02 0.554E+01 0.320E+02 0.568E-12 -.142E-12 0.637E-11 0.165E+02 -.554E+01 -.320E+02 -.941E-03 -.505E-03 0.709E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08672 6.40132 29.04557 -0.006684 0.006413 -0.144443 9.70107 8.80133 29.04548 -0.001249 -0.003578 -0.146907 8.31544 6.40133 29.04564 0.004603 0.006777 -0.143275 6.92931 8.80160 29.04445 -0.002396 0.003958 -0.171847 12.47250 4.00058 29.04586 -0.006319 -0.002023 -0.133393 11.08624 1.60010 29.04445 -0.014365 -0.002282 -0.169568 9.70104 4.00062 29.04453 -0.001549 -0.002156 -0.169101 2.77148 1.60030 29.04573 -0.007071 0.001897 -0.137567 15.24447 8.80224 29.04470 -0.002562 0.015908 -0.164214 13.85853 6.40159 29.04584 -0.004223 0.009967 -0.134226 12.47286 8.80163 29.04463 0.000540 0.004406 -0.166120 5.54358 6.40154 29.04586 0.000377 0.009616 -0.134974 8.31585 1.60007 29.04449 0.011516 -0.003706 -0.169240 6.92973 4.00068 29.04581 0.006076 0.000291 -0.136325 5.54380 1.60010 29.04581 0.004305 -0.003157 -0.135367 4.15756 4.00077 29.04518 -0.003548 0.002042 -0.149386 12.47260 7.20028 2.26868 -0.002074 -0.019543 0.099497 11.08744 4.80103 2.26845 0.012213 0.002512 0.093809 9.70117 7.20083 2.27030 0.002846 -0.007413 0.135987 2.77336 4.79928 2.27282 0.032159 -0.030670 0.188756 11.08633 9.60129 2.26851 -0.012110 -0.005463 0.095573 4.15692 2.40194 2.27214 -0.014135 0.028903 0.173863 2.77243 0.00000 2.26809 0.014251 0.000450 0.085734 1.38882 2.40177 2.27064 0.063809 0.029482 0.141791 8.31546 4.80124 2.26809 0.005125 0.006570 0.085852 6.92986 7.20104 2.26832 0.009427 -0.002831 0.092256 5.54168 4.79964 2.27133 -0.034946 -0.023634 0.155092 4.15756 7.19856 2.26945 -0.001012 -0.056712 0.115979 9.70182 2.39941 2.26831 0.017416 -0.018114 0.091424 8.31577 0.00037 2.26833 0.010202 0.005725 0.091285 6.92721 2.40112 2.26921 -0.046114 0.015983 0.109960 11.08692 0.00050 2.26788 0.003511 0.009065 0.080532 5.53379 3.19814 4.53626 0.004989 0.001694 0.038382 4.15987 5.58851 4.54233 0.002919 0.002747 0.045714 2.78479 3.20186 4.55066 -0.002625 -0.001768 0.042579 12.47338 5.59671 4.52439 0.000067 -0.002011 0.050150 6.93548 0.79647 4.51766 -0.000116 0.004666 0.044681 11.09147 7.99621 4.52176 0.005479 0.005780 0.039157 4.15898 0.79108 4.52191 0.000515 0.004555 0.050448 13.86394 7.99715 4.51675 0.001763 0.001042 0.044039 9.70264 5.59297 4.52519 -0.000072 -0.008180 0.038902 8.32178 3.18909 4.51140 -0.005150 -0.000164 0.044511 6.93390 5.60006 4.51811 -0.001406 -0.005317 0.047574 11.09186 3.19300 4.51754 -0.002088 -0.001869 0.047966 8.31559 7.99599 4.52318 -0.007235 0.004749 0.039511 1.38578 0.79735 4.51689 -0.001031 0.001746 0.043185 5.54192 7.99999 4.51450 -0.002271 -0.000516 0.044295 9.70369 0.79461 4.52796 0.001798 0.003194 0.036288 6.95716 3.98621 6.78163 -0.008590 0.005526 0.001380 5.55642 1.56542 6.81353 -0.005877 0.012693 0.003393 4.15957 3.98146 6.88217 0.002016 -0.002858 -0.094241 8.32295 1.58488 6.83363 -0.000214 0.003085 -0.006351 5.55896 6.40829 6.81177 -0.006357 -0.017322 0.009174 15.24841 8.79124 6.82660 0.002558 0.005504 -0.014000 13.85131 6.40467 6.81985 0.006053 -0.009627 -0.003961 12.47865 8.78771 6.82378 -0.002913 0.000443 -0.015104 2.76630 1.56657 6.81619 0.006992 0.013103 0.002532 12.45484 3.99072 6.82005 0.012609 -0.001684 -0.004697 11.08906 1.58728 6.82635 -0.005811 -0.003016 -0.008445 9.70835 3.98802 6.82859 -0.005136 0.002729 -0.011066 9.70511 8.78238 6.82499 -0.004408 0.000922 -0.014222 8.32322 6.39080 6.83757 -0.005003 -0.005076 0.003959 6.93289 8.78811 6.82306 0.001142 -0.002078 -0.016194 11.08687 6.39076 6.82751 -0.001609 -0.001024 -0.014733 7.22418 3.38422 9.60636 0.115202 -0.039406 -0.070106 7.22264 4.89787 9.24075 0.235592 0.261087 -0.383692 5.17697 4.14073 9.38730 -0.057454 0.017663 -0.092620 3.78607 4.90809 9.32178 -0.028898 -0.007500 0.030170 6.76226 4.22950 9.79304 -0.518499 -0.179965 -1.104923 4.21419 4.05217 9.11894 -0.258744 -0.012664 0.029998 8.49592 4.47791 11.73774 -0.988145 0.340161 0.408112 6.44377 5.72421 12.49606 -0.058937 0.666003 -0.219326 7.03758 4.52120 11.96594 1.540873 -1.035731 1.456143 ----------------------------------------------------------------------------------- total drift: 0.000286 0.000375 0.000670 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1784383652 eV energy without entropy= -455.1805964857 energy(sigma->0) = -455.17915774 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.216 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 7.795 9 0.376 0.216 7.205 7.797 10 0.376 0.216 7.204 7.795 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 7.795 16 0.377 0.216 7.204 7.796 17 0.367 0.276 7.198 7.841 18 0.366 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 7.841 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 7.841 27 0.366 0.275 7.198 7.839 28 0.366 0.275 7.201 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 7.835 35 0.366 0.274 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 7.199 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 0.274 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 0.223 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 1.150 0.614 0.350 2.115 66 1.149 0.634 0.350 2.134 67 1.140 0.722 0.337 2.199 68 1.167 0.622 0.349 2.138 69 0.148 0.644 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.155 0.622 0.000 0.777 72 0.155 0.624 0.000 0.779 73 0.525 0.690 0.111 1.326 -------------------------------------------------- tot 29.46 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): 6124.351 User time (sec): 4854.057 System time (sec): 1270.293 Elapsed time (sec): 6136.497 Maximum memory used (kb): 220804. Average memory used (kb): N/A Minor page faults: 480776 Major page faults: 6 Voluntary context switches: 3791