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 2024.10.16 07:04:30 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 2.79 18 2.79 19 2.79 2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.79 26 2.79 19 2.79 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 2.79 23 2.79 26 2.79 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.79 24 2.79 20 2.80 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 2.79 32 2.79 24 2.80 7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.79 18 2.79 29 2.79 8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.79 24 2.79 22 2.80 9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79 28 2.80 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 2.79 28 2.79 20 2.80 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.79 30 2.79 17 2.79 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 2.79 28 2.79 27 2.80 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.79 29 2.79 31 2.80 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 2.79 31 2.79 27 2.80 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 2.79 21 2.79 22 2.80 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.79 22 2.79 20 2.79 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.79 1 2.79 11 2.79 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 2.79 1 2.79 7 2.79 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 3 2.79 1 2.79 2 2.79 20 0.000 0.500 0.078- 36 2.76 22 2.76 27 2.77 24 2.77 28 2.77 34 2.77 18 2.77 17 2.77 35 2.77 16 2.79 5 2.80 10 2.80 21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.79 15 2.79 11 2.79 22 0.250 0.250 0.078- 33 2.76 39 2.76 20 2.76 24 2.77 27 2.77 31 2.77 35 2.77 23 2.77 21 2.77 16 2.79 8 2.80 15 2.80 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 2.79 8 2.79 4 2.79 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 2.78 32 2.78 35 2.78 8 2.79 5 2.79 6 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77 27 2.78 3 2.79 14 2.79 7 2.79 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 2.78 3 2.79 12 2.79 4 2.79 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 34 2.77 28 2.77 33 2.77 31 2.77 26 2.78 25 2.78 16 2.79 14 2.80 12 2.80 28 0.000 0.750 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 12 2.79 10 2.79 9 2.80 29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.79 30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.78 9 2.79 13 2.79 11 2.79 31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 33 2.77 25 2.77 30 2.77 29 2.78 15 2.79 14 2.79 13 2.80 32 0.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 9 2.79 6 2.79 4 2.79 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 39 2.77 31 2.77 49 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 53 2.79 55 2.79 51 2.83 35 0.085 0.333 0.157- 33 2.75 34 2.75 22 2.77 36 2.77 39 2.77 20 2.77 44 2.78 46 2.78 24 2.78 58 2.79 57 2.79 51 2.81 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.76 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 2.75 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 2.78 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 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 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.75 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 2.76 19 2.77 43 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 2.75 25 2.76 48 2.77 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.156- 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 23 2.77 43 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 0.084 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 2.80 63 2.81 47 0.083 0.833 0.155- 28 2.75 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 2.80 63 2.81 48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.77 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.234- 66 2.62 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 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 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 2.81 33 2.82 34 2.83 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 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 2.80 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 2.80 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 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 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 43 2.82 45 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 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 1.58 67 2.19 66 0.396 0.511 0.317- 69 0.98 65 1.58 67 2.20 49 2.62 67 0.251 0.431 0.323- 70 1.01 68 1.59 69 1.60 65 2.19 66 2.20 51 2.71 68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.64 69 0.388 0.440 0.335- 65 0.98 66 0.98 67 1.60 70 0.169 0.421 0.314- 68 0.98 67 1.01 71 0.530 0.468 0.404- 72 0.282 0.598 0.431- 73 0.401 0.469 0.415- 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 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666698090 0.666769810 0.999569850 0.416752980 0.916710430 0.999566650 0.416757810 0.666764870 0.999580130 0.166732970 0.916745530 0.999517120 0.916697720 0.416698530 0.999565180 0.916647500 0.166669330 0.999501460 0.666740430 0.416721480 0.999516990 0.166697100 0.166712330 0.999561740 0.916669090 0.916875700 0.999524600 0.916674950 0.666841910 0.999574260 0.666742070 0.916756930 0.999517850 0.166715040 0.666819820 0.999588300 0.666876430 0.166678750 0.999508770 0.416823140 0.416720410 0.999582950 0.416834370 0.166688120 0.999571220 0.166735720 0.416745340 0.999521870 0.750133240 0.749891210 0.078237410 0.750136420 0.500107960 0.078221350 0.500123330 0.749998960 0.078338530 0.000479610 0.499772270 0.078469460 0.500002460 0.000019890 0.078223600 0.249818040 0.250353530 0.078425430 0.250181150 0.000060260 0.078201600 0.000418420 0.250317620 0.078341670 0.500066320 0.500145610 0.078214260 0.250178660 0.750017130 0.078226890 0.249889650 0.499834990 0.078400770 0.000329680 0.749535170 0.078295820 0.750286310 0.249865030 0.078221590 0.750143670 0.000117460 0.078226280 0.499647980 0.250211760 0.078275720 0.000024900 0.000132960 0.078204090 0.332717320 0.333147480 0.156134840 0.084290080 0.582053450 0.156356220 0.084519950 0.333498590 0.156586160 0.833718790 0.582929980 0.155738550 0.584167130 0.083001620 0.155519400 0.584099360 0.832868230 0.155651950 0.334009740 0.082473890 0.155649510 0.834131580 0.832925470 0.155496860 0.583990770 0.582535320 0.155774500 0.584553150 0.332213160 0.155331330 0.333891360 0.583213510 0.155560010 0.834248830 0.332591280 0.155509540 0.333704720 0.832836590 0.155706320 0.083547150 0.083086220 0.155484320 0.083364950 0.833202080 0.155431030 0.833943400 0.082805690 0.155873210 0.420019270 0.415231100 0.233504220 0.419745260 0.163086270 0.234466480 0.168075030 0.414632250 0.236651190 0.668286290 0.165092230 0.235162230 0.167830190 0.667350410 0.234455300 0.917666140 0.915630810 0.234919400 0.915997940 0.666990900 0.234694040 0.668025640 0.915246250 0.234813040 0.168048340 0.163223380 0.234535170 0.915747990 0.415653580 0.234670710 0.917642310 0.165324760 0.234901710 0.668083870 0.415382780 0.234981470 0.418129390 0.914705410 0.234852790 0.418031390 0.665609390 0.235316860 0.167797100 0.915293340 0.234794840 0.667318990 0.665613360 0.234941600 0.474887770 0.351625600 0.331106380 0.395938020 0.510791260 0.317410500 0.250898680 0.430769010 0.323170610 0.085783090 0.509601410 0.320971360 0.387555580 0.439502800 0.334982250 0.168975920 0.420749880 0.313873800 0.529917250 0.468124890 0.404071650 0.282318640 0.598284360 0.430644460 0.400890610 0.469120320 0.414792200 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 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 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) 0.66669809 0.66676981 0.99956985 0.41675298 0.91671043 0.99956665 0.41675781 0.66676487 0.99958013 0.16673297 0.91674553 0.99951712 0.91669772 0.41669853 0.99956518 0.91664750 0.16666933 0.99950146 0.66674043 0.41672148 0.99951699 0.16669710 0.16671233 0.99956174 0.91666909 0.91687570 0.99952460 0.91667495 0.66684191 0.99957426 0.66674207 0.91675693 0.99951785 0.16671504 0.66681982 0.99958830 0.66687643 0.16667875 0.99950877 0.41682314 0.41672041 0.99958295 0.41683437 0.16668812 0.99957122 0.16673572 0.41674534 0.99952187 0.75013324 0.74989121 0.07823741 0.75013642 0.50010796 0.07822135 0.50012333 0.74999896 0.07833853 0.00047961 0.49977227 0.07846946 0.50000246 0.00001989 0.07822360 0.24981804 0.25035353 0.07842543 0.25018115 0.00006026 0.07820160 0.00041842 0.25031762 0.07834167 0.50006632 0.50014561 0.07821426 0.25017866 0.75001713 0.07822689 0.24988965 0.49983499 0.07840077 0.00032968 0.74953517 0.07829582 0.75028631 0.24986503 0.07822159 0.75014367 0.00011746 0.07822628 0.49964798 0.25021176 0.07827572 0.00002490 0.00013296 0.07820409 0.33271732 0.33314748 0.15613484 0.08429008 0.58205345 0.15635622 0.08451995 0.33349859 0.15658616 0.83371879 0.58292998 0.15573855 0.58416713 0.08300162 0.15551940 0.58409936 0.83286823 0.15565195 0.33400974 0.08247389 0.15564951 0.83413158 0.83292547 0.15549686 0.58399077 0.58253532 0.15577450 0.58455315 0.33221316 0.15533133 0.33389136 0.58321351 0.15556001 0.83424883 0.33259128 0.15550954 0.33370472 0.83283659 0.15570632 0.08354715 0.08308622 0.15548432 0.08336495 0.83320208 0.15543103 0.83394340 0.08280569 0.15587321 0.42001927 0.41523110 0.23350422 0.41974526 0.16308627 0.23446648 0.16807503 0.41463225 0.23665119 0.66828629 0.16509223 0.23516223 0.16783019 0.66735041 0.23445530 0.91766614 0.91563081 0.23491940 0.91599794 0.66699090 0.23469404 0.66802564 0.91524625 0.23481304 0.16804834 0.16322338 0.23453517 0.91574799 0.41565358 0.23467071 0.91764231 0.16532476 0.23490171 0.66808387 0.41538278 0.23498147 0.41812939 0.91470541 0.23485279 0.41803139 0.66560939 0.23531686 0.16779710 0.91529334 0.23479484 0.66731899 0.66561336 0.23494160 0.47488777 0.35162560 0.33110638 0.39593802 0.51079126 0.31741050 0.25089868 0.43076901 0.32317061 0.08578309 0.50960141 0.32097136 0.38755558 0.43950280 0.33498225 0.16897592 0.42074988 0.31387380 0.52991725 0.46812489 0.40407165 0.28231864 0.59828436 0.43064446 0.40089061 0.46912032 0.41479220 position of ions in cartesian coordinates (Angst): 11.08782014 6.40201503 29.03991312 9.70223703 8.80182915 29.03982015 8.31672987 6.40196760 29.04021177 6.93048476 8.80216616 29.03838118 12.47328340 4.00094637 29.03977744 11.08670225 1.60028175 29.03792622 9.70215915 4.00116673 29.03837741 2.77231554 1.60069461 29.03967750 15.24567311 8.80341599 29.03859849 13.85968827 6.40270730 29.04004124 12.47409884 8.80227562 29.03840239 5.54483530 6.40249520 29.04044913 8.31756760 1.60037219 29.03813859 6.93134522 4.00115645 29.04029370 5.54542823 1.60046216 29.03995292 4.15878920 4.00139582 29.03851918 12.47363663 7.20010823 2.27298531 11.08901093 4.80180510 2.27251873 9.70239907 7.20114279 2.27592309 2.77577997 4.79858196 2.27972693 5.54358753 0.00019097 2.27258410 4.15752990 2.40377869 2.27844775 2.77406744 0.00057859 2.27194495 1.39226219 2.40343390 2.27601432 8.31671745 4.80216660 2.27231275 6.93138823 7.20131725 2.27267968 5.54131183 4.79918417 2.27773132 4.15866586 7.19668970 2.27468226 9.70346358 2.39908834 2.27252570 8.31741898 0.00112780 2.27266196 6.92658356 2.40241748 2.27409831 0.00101312 0.00127662 2.27201729 5.53559005 3.19872787 4.53609339 4.16109988 5.58860776 4.54252501 2.78579699 3.20209906 4.54920532 12.47480004 5.59702379 4.52458021 6.93671788 0.79694313 4.51821337 11.09281457 7.99681516 4.52206427 4.16032247 0.79187611 4.52199338 13.86521409 7.99736475 4.51755853 9.70390268 5.59323445 4.52562464 8.32248935 3.18975696 4.51274949 6.93483504 5.59974612 4.51939319 11.09293647 3.19338749 4.51792692 8.31653884 7.99651137 4.52364385 1.38686320 0.79775542 4.51719421 5.54307293 8.00002063 4.51564601 9.70487627 0.79506190 4.52849241 6.95852448 3.98685679 6.78386034 5.55773430 1.56587886 6.81181631 4.16192419 3.98110691 6.87528740 8.32440378 1.58513916 6.83202952 5.56014016 6.40758968 6.81149150 15.24982632 8.79146314 6.82497473 13.85300825 6.40413783 6.81842748 12.47995528 8.78777077 6.82188471 2.76795578 1.56719533 6.81381192 12.45696122 3.99091324 6.81774968 11.09027806 1.58737181 6.82446079 9.70963272 3.98831315 6.82677801 9.70638243 8.78257787 6.82303955 8.32444458 6.39087321 6.83652190 6.93423252 8.78822291 6.82135596 11.08829328 6.39091133 6.82561969 7.21425214 3.37614622 9.61943831 7.22127104 4.90438120 9.22153999 5.16963504 4.13604461 9.38888506 3.77601847 4.89295681 9.32499155 6.73315175 4.21990241 9.73204167 4.20582504 4.03984556 9.11879033 8.47016647 4.49471847 11.73925525 6.44659796 5.74444944 12.51125942 7.04517913 4.50427613 12.05071306 -------------------------------------------------------------------------------------------------------- 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 4766 (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) : 0.4217951E+04 (-0.2538332E+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 244, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14400.486776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001004 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65117810 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -400129.06749223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92269505 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00160581 eigenvalues EBANDS = 2458.17486118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.95142281 eV energy without entropy = 4217.94981700 energy(sigma->0) = 4217.95088754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4323453E+04 (-0.3928586E+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 244, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14400.486776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001004 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65117810 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -400129.06749223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92269505 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00330730 eigenvalues EBANDS = -1865.27335130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.50170278 eV energy without entropy = -105.49839548 energy(sigma->0) = -105.50060035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3214382E+03 (-0.3007776E+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 244, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14400.486776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001004 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65117810 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -400129.06749223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92269505 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01430082 eigenvalues EBANDS = -2186.72914171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.93988507 eV energy without entropy = -426.95418589 energy(sigma->0) = -426.94465201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.8539344E+01 (-0.8438570E+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 244, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14400.486776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001004 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65117810 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -400129.06749223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92269505 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01526102 eigenvalues EBANDS = -2195.26944582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.47922899 eV energy without entropy = -435.49449000 energy(sigma->0) = -435.48431599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.2831058E+00 (-0.2824733E+00) number of electron 674.0000014 magnetization 69.8827567 augmentation part 188.3689487 magnetization 53.6019025 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14400.486776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10012E+02 rms(broyden)= 0.10012E+02 rms(prec ) = 0.10086E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65117810 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -400129.06749223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92269505 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01526564 eigenvalues EBANDS = -2195.55255626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.76233480 eV energy without entropy = -435.77760045 energy(sigma->0) = -435.76742335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9692 total energy-change (2. order) : 0.4762055E+02 (-0.1080312E+02) number of electron 674.0000015 magnetization 67.1047239 augmentation part 199.5790484 magnetization 50.8326772 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.828422 electrons x Angstroem Tr[quadrupol] -14385.882295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020078 eV added-field ion interaction 12.541593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72674E+01 rms(broyden)= 0.72668E+01 rms(prec ) = 0.77712E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8974 0.8974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.17369820 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399272.36523483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.07344213 PAW double counting = 52120.47070282 -50412.61161845 entropy T*S EENTRO = 0.01243059 eigenvalues EBANDS = -2932.31185659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.14178493 eV energy without entropy = -388.15421552 energy(sigma->0) = -388.14592846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11333 total energy-change (2. order) :-0.4032254E+03 (-0.4307707E+02) number of electron 674.0000013 magnetization 65.5646252 augmentation part 181.5829113 magnetization 45.6806115 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.570946 electrons x Angstroem Tr[quadrupol] -14397.008313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.263177 eV added-field ion interaction -354.347553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14615E+02 rms(broyden)= 0.14614E+02 rms(prec ) = 0.19675E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6102 1.0633 0.1570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 998.04145149 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -400199.39403050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.85593749 PAW double counting = 56055.21500564 -54380.19755554 entropy T*S EENTRO = -0.00046382 eigenvalues EBANDS = -1999.30418326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -791.36718729 eV energy without entropy = -791.36672347 energy(sigma->0) = -791.36703269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10061 total energy-change (2. order) : 0.2928909E+03 (-0.1193221E+02) number of electron 674.0000015 magnetization 62.7109234 augmentation part 196.0544494 magnetization 50.3356932 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.513200 electrons x Angstroem Tr[quadrupol] -14404.822568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.184783 eV added-field ion interaction 113.032446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90975E+01 rms(broyden)= 0.90971E+01 rms(prec ) = 0.10345E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6351 1.4093 0.3434 0.1527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1466.49984541 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399885.21564726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.63818403 PAW double counting = 57993.81536086 -56343.26729790 entropy T*S EENTRO = 0.00256234 eigenvalues EBANDS = -2464.36592888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.47627021 eV energy without entropy = -498.47883255 energy(sigma->0) = -498.47712432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) : 0.9475518E+02 (-0.6859492E+01) number of electron 674.0000015 magnetization 60.2937794 augmentation part 200.9729438 magnetization 48.2870669 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.037673 electrons x Angstroem Tr[quadrupol] -14380.915601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 1.244751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52559E+01 rms(broyden)= 0.52557E+01 rms(prec ) = 0.67637E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7118 1.7467 0.5844 0.3949 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.89689172 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399243.08985845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.45342759 PAW double counting = 60802.06124047 -59182.04217428 entropy T*S EENTRO = -0.00165165 eigenvalues EBANDS = -2874.41561363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.72108704 eV energy without entropy = -403.71943539 energy(sigma->0) = -403.72053649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10255 total energy-change (2. order) : 0.6392573E+01 (-0.4448262E+01) number of electron 674.0000015 magnetization 58.7489216 augmentation part 200.2146141 magnetization 43.5717191 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -2.100587 electrons x Angstroem Tr[quadrupol] -14401.760350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.129089 eV added-field ion interaction -69.405401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48362E+01 rms(broyden)= 0.48359E+01 rms(prec ) = 0.67394E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6799 1.9037 0.6390 0.1254 0.3658 0.3658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.11769176 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399754.08766601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44341932 PAW double counting = 61424.66937284 -59798.98798049 entropy T*S EENTRO = -0.02697148 eigenvalues EBANDS = -2293.87303160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.32851447 eV energy without entropy = -397.30154299 energy(sigma->0) = -397.31952398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10199 total energy-change (2. order) : 0.1570168E+02 (-0.2192479E+01) number of electron 674.0000015 magnetization 57.0313793 augmentation part 199.7576073 magnetization 41.2167413 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.749828 electrons x Angstroem Tr[quadrupol] -14414.750404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016449 eV added-field ion interaction -31.486698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40888E+01 rms(broyden)= 0.40886E+01 rms(prec ) = 0.51507E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6688 2.1672 0.7073 0.3978 0.3978 0.1272 0.2152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.14903521 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -400018.22605029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.56223260 PAW double counting = 61907.42226026 -60283.03780008 entropy T*S EENTRO = -0.00556008 eigenvalues EBANDS = -2052.90760761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.62683880 eV energy without entropy = -381.62127872 energy(sigma->0) = -381.62498544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9997 total energy-change (2. order) : 0.7266371E+01 (-0.7683656E+00) number of electron 674.0000015 magnetization 56.0263752 augmentation part 200.6663842 magnetization 40.0210856 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.241911 electrons x Angstroem Tr[quadrupol] -14405.223164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001712 eV added-field ion interaction 10.158294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25257E+01 rms(broyden)= 0.25247E+01 rms(prec ) = 0.31360E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6357 2.0884 0.6173 0.6173 0.3799 0.3799 0.1265 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.80876468 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399794.74655470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.49961617 PAW double counting = 62623.86899652 -61008.27225031 entropy T*S EENTRO = -0.00553974 eigenvalues EBANDS = -2298.93015120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.36046738 eV energy without entropy = -374.35492764 energy(sigma->0) = -374.35862080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) :-0.4058768E+00 (-0.2989024E+00) number of electron 674.0000015 magnetization 55.3711658 augmentation part 200.9282808 magnetization 39.3081210 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.517249 electrons x Angstroem Tr[quadrupol] -14400.389527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007827 eV added-field ion interaction 18.633678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21144E+01 rms(broyden)= 0.21143E+01 rms(prec ) = 0.26457E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5951 2.0840 0.5660 0.5660 0.4053 0.4053 0.3853 0.1267 0.2224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.27803360 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399684.54113497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.69050336 PAW double counting = 62371.66917130 -60754.10450227 entropy T*S EENTRO = -0.00362218 eigenvalues EBANDS = -2419.17144421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.76634418 eV energy without entropy = -374.76272200 energy(sigma->0) = -374.76513679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10108 total energy-change (2. order) : 0.2063728E+00 (-0.1156631E+00) number of electron 674.0000015 magnetization 53.8487022 augmentation part 200.9563394 magnetization 37.8225493 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.589538 electrons x Angstroem Tr[quadrupol] -14397.570311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010168 eV added-field ion interaction 24.755799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13788E+01 rms(broyden)= 0.13787E+01 rms(prec ) = 0.15920E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6352 2.1166 0.8283 0.8283 0.5963 0.3901 0.3901 0.1267 0.2412 0.1992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.39781330 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399625.57292939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.97209283 PAW double counting = 62330.94798985 -60712.99833229 entropy T*S EENTRO = -0.00867637 eigenvalues EBANDS = -2482.71458048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.55997135 eV energy without entropy = -374.55129497 energy(sigma->0) = -374.55707922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10485 total energy-change (2. order) :-0.4465423E+01 (-0.1315680E+00) number of electron 674.0000015 magnetization 51.5512350 augmentation part 201.0920660 magnetization 35.6516218 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.709747 electrons x Angstroem Tr[quadrupol] -14392.571400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014737 eV added-field ion interaction 44.626960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12826E+01 rms(broyden)= 0.12825E+01 rms(prec ) = 0.14504E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6355 2.0566 0.9884 0.9884 0.4987 0.4987 0.3769 0.3769 0.1267 0.2219 0.2219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.26440472 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399524.78320899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.37933007 PAW double counting = 62383.29754531 -60765.99694428 entropy T*S EENTRO = -0.00446061 eigenvalues EBANDS = -2603.59871164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.02539422 eV energy without entropy = -379.02093361 energy(sigma->0) = -379.02390735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10701 total energy-change (2. order) :-0.5989109E+01 (-0.1400461E+00) number of electron 674.0000015 magnetization 49.3607638 augmentation part 200.9005831 magnetization 34.3497681 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.832631 electrons x Angstroem Tr[quadrupol] -14391.175897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020282 eV added-field ion interaction 62.290668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15126E+01 rms(broyden)= 0.15125E+01 rms(prec ) = 0.18708E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6405 1.5487 1.5487 0.9124 0.7100 0.7100 0.3703 0.3703 0.1267 0.3077 0.2440 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.92256809 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399503.88089279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.17927699 PAW double counting = 62347.33271633 -60728.60113019 entropy T*S EENTRO = -0.02479546 eigenvalues EBANDS = -2646.35889775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.01450357 eV energy without entropy = -384.98970812 energy(sigma->0) = -385.00623842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10738 total energy-change (2. order) :-0.2819185E+01 (-0.1271825E+00) number of electron 674.0000015 magnetization 47.3944026 augmentation part 200.5044297 magnetization 32.2147530 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.843123 electrons x Angstroem Tr[quadrupol] -14392.837000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020796 eV added-field ion interaction 63.075577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96547E+00 rms(broyden)= 0.96544E+00 rms(prec ) = 0.11329E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6601 1.8108 1.8108 0.8308 0.7060 0.7060 0.5398 0.3623 0.3623 0.1267 0.2456 0.2269 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.70696335 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399554.64938150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.17269590 PAW double counting = 62226.30744492 -60604.87608823 entropy T*S EENTRO = -0.00663513 eigenvalues EBANDS = -2599.90533938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.83368887 eV energy without entropy = -387.82705373 energy(sigma->0) = -387.83147716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10455 total energy-change (2. order) :-0.3216672E+01 (-0.6695755E-01) number of electron 674.0000015 magnetization 44.3773074 augmentation part 200.3673020 magnetization 29.7627437 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.893578 electrons x Angstroem Tr[quadrupol] -14393.686024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023360 eV added-field ion interaction 69.516357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65877E+00 rms(broyden)= 0.65875E+00 rms(prec ) = 0.70724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6763 1.9431 1.9431 0.9877 0.6742 0.6742 0.6695 0.3784 0.3784 0.3508 0.1267 0.2470 0.2274 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.14517914 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399573.44373800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.64660126 PAW double counting = 62205.78709254 -60583.73791240 entropy T*S EENTRO = -0.00996957 eigenvalues EBANDS = -2588.85426539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.05036122 eV energy without entropy = -391.04039165 energy(sigma->0) = -391.04703803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11092 total energy-change (2. order) :-0.3794962E+01 (-0.8634692E-01) number of electron 674.0000015 magnetization 40.6361543 augmentation part 200.4322807 magnetization 26.9976182 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.998584 electrons x Angstroem Tr[quadrupol] -14392.748325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029173 eV added-field ion interaction 77.685322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63078E+00 rms(broyden)= 0.63078E+00 rms(prec ) = 0.68398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7191 2.1396 2.1396 0.9586 0.9586 0.7316 0.7316 0.5388 0.3742 0.3742 0.1267 0.3282 0.2417 0.2314 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.30833182 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399547.10750858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.01665037 PAW double counting = 62233.37097313 -60612.12038751 entropy T*S EENTRO = -0.01349746 eigenvalues EBANDS = -2623.71653647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.84532350 eV energy without entropy = -394.83182604 energy(sigma->0) = -394.84082434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11713 total energy-change (2. order) :-0.3486102E+01 (-0.1235808E+00) number of electron 674.0000015 magnetization 36.9869710 augmentation part 200.5139081 magnetization 24.7203803 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.057263 electrons x Angstroem Tr[quadrupol] -14391.650035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032702 eV added-field ion interaction 75.941322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69696E+00 rms(broyden)= 0.69696E+00 rms(prec ) = 0.77646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7492 2.6193 2.1335 1.1454 1.1454 0.7123 0.7123 0.4982 0.3724 0.3724 0.4177 0.1267 0.3226 0.2400 0.2275 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.56080232 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399523.60434082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.78676846 PAW double counting = 62200.80242719 -60579.93661479 entropy T*S EENTRO = -0.01454872 eigenvalues EBANDS = -2646.34257004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.33142518 eV energy without entropy = -398.31687647 energy(sigma->0) = -398.32657561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11774 total energy-change (2. order) :-0.2974738E+01 (-0.1136465E+00) number of electron 674.0000015 magnetization 33.8893868 augmentation part 200.4547360 magnetization 22.9178003 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.036499 electrons x Angstroem Tr[quadrupol] -14391.412978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031430 eV added-field ion interaction 65.172266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67692E+00 rms(broyden)= 0.67691E+00 rms(prec ) = 0.75657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7854 3.3076 2.1213 1.2690 1.2690 0.6889 0.6889 0.5516 0.5516 0.3707 0.3707 0.1267 0.3537 0.1918 0.2374 0.2374 0.2301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.79301828 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399526.29270871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.85445118 PAW double counting = 62136.80468660 -60515.74254313 entropy T*S EENTRO = -0.01272788 eigenvalues EBANDS = -2634.12699066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.30616313 eV energy without entropy = -401.29343525 energy(sigma->0) = -401.30192050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11611 total energy-change (2. order) :-0.2767690E+01 (-0.7891234E-01) number of electron 674.0000015 magnetization 28.1426676 augmentation part 200.3299894 magnetization 18.2357367 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.947916 electrons x Angstroem Tr[quadrupol] -14391.714206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026287 eV added-field ion interaction 51.117683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66112E+00 rms(broyden)= 0.66111E+00 rms(prec ) = 0.76098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8726 4.7515 2.1787 1.3859 1.3859 0.6922 0.6922 0.6507 0.6507 0.3723 0.3723 0.4165 0.1267 0.2978 0.2444 0.2284 0.1914 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.74357801 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399540.53014873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.87344100 PAW double counting = 62072.72000130 -60451.31611137 entropy T*S EENTRO = -0.01664230 eigenvalues EBANDS = -2606.96462231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.07385321 eV energy without entropy = -404.05721091 energy(sigma->0) = -404.06830578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12844 total energy-change (2. order) :-0.4598254E+01 (-0.2008991E+00) number of electron 674.0000015 magnetization 25.0882304 augmentation part 200.1045646 magnetization 17.7381624 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.680671 electrons x Angstroem Tr[quadrupol] -14393.564960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013554 eV added-field ion interaction 32.644410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79978E+00 rms(broyden)= 0.79977E+00 rms(prec ) = 0.98445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8775 5.2665 2.2728 1.4216 1.4216 0.6972 0.6972 0.6566 0.6566 0.4485 0.3716 0.3716 0.1267 0.2777 0.2777 0.2280 0.2280 0.1912 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.28303811 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399580.91915652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.52652397 PAW double counting = 61948.91511439 -60326.89910939 entropy T*S EENTRO = -0.02810744 eigenvalues EBANDS = -2549.96706176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.67210745 eV energy without entropy = -408.64400001 energy(sigma->0) = -408.66273830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11582 total energy-change (2. order) :-0.1139945E+01 (-0.5024863E-01) number of electron 674.0000015 magnetization 24.3010176 augmentation part 200.0122124 magnetization 18.3346243 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.571380 electrons x Angstroem Tr[quadrupol] -14396.266806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009551 eV added-field ion interaction 47.860345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71760E+00 rms(broyden)= 0.71759E+00 rms(prec ) = 0.86978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8328 5.2507 2.2694 1.4204 1.4204 0.6972 0.6972 0.6573 0.6573 0.4503 0.3717 0.3717 0.1267 0.2808 0.2808 0.2298 0.2298 0.1913 0.1852 0.0350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.50297597 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399610.99031179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.64106797 PAW double counting = 61873.48270304 -60251.13715426 entropy T*S EENTRO = -0.02111608 eigenvalues EBANDS = -2535.70686857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.81205252 eV energy without entropy = -409.79093644 energy(sigma->0) = -409.80501383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10552 total energy-change (2. order) :-0.3824832E+00 (-0.5172125E-02) number of electron 674.0000015 magnetization 23.9737812 augmentation part 199.9968065 magnetization 18.3590409 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.563869 electrons x Angstroem Tr[quadrupol] -14397.291750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009302 eV added-field ion interaction 57.325498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67270E+00 rms(broyden)= 0.67270E+00 rms(prec ) = 0.80219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8028 5.2453 2.2699 1.4203 1.4203 0.6977 0.6977 0.6576 0.6576 0.4526 0.3716 0.3716 0.1267 0.2810 0.2810 0.2292 0.2292 0.1912 0.1841 0.1652 0.1058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.96837860 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399619.05317120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.27876293 PAW double counting = 61855.80714178 -60233.40626966 entropy T*S EENTRO = -0.02102066 eigenvalues EBANDS = -2537.18500868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.19453569 eV energy without entropy = -410.17351502 energy(sigma->0) = -410.18752880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10764 total energy-change (2. order) :-0.2605191E+00 (-0.1656530E-02) number of electron 674.0000015 magnetization 23.5947820 augmentation part 199.9913729 magnetization 18.1487315 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.564622 electrons x Angstroem Tr[quadrupol] -14397.613514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009327 eV added-field ion interaction 62.455931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66936E+00 rms(broyden)= 0.66936E+00 rms(prec ) = 0.79527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7926 5.2282 2.2707 1.4197 1.4197 0.6988 0.6988 0.4548 0.6572 0.6572 0.4533 0.3716 0.3716 0.1267 0.2146 0.2146 0.2769 0.2769 0.2284 0.2284 0.1851 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.09878683 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399621.63980176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.02878467 PAW double counting = 61850.67629149 -60228.27967399 entropy T*S EENTRO = -0.02043765 eigenvalues EBANDS = -2539.73565557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.45505479 eV energy without entropy = -410.43461714 energy(sigma->0) = -410.44824224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10661 total energy-change (2. order) :-0.1681929E+00 (-0.6979938E-03) number of electron 674.0000015 magnetization 24.1094386 augmentation part 199.9878318 magnetization 18.8534127 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.549119 electrons x Angstroem Tr[quadrupol] -14397.801907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008821 eV added-field ion interaction 62.379412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68538E+00 rms(broyden)= 0.68538E+00 rms(prec ) = 0.81980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8157 5.1333 2.2600 1.2755 1.4146 1.4146 0.7025 0.7025 0.6553 0.6553 0.4293 0.4293 0.4355 0.3720 0.3720 0.1267 0.2890 0.2689 0.2318 0.2318 0.1915 0.1871 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.02277300 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399623.53888247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.88795210 PAW double counting = 61845.35743267 -60222.97118272 entropy T*S EENTRO = -0.01875374 eigenvalues EBANDS = -2537.77923773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62324768 eV energy without entropy = -410.60449395 energy(sigma->0) = -410.61699644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10361 total energy-change (2. order) : 0.2404092E+00 (-0.4484934E-03) number of electron 674.0000015 magnetization 25.4490214 augmentation part 199.9907981 magnetization 19.9266058 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.582817 electrons x Angstroem Tr[quadrupol] -14397.823166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009937 eV added-field ion interaction 67.946391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65886E+00 rms(broyden)= 0.65886E+00 rms(prec ) = 0.77933E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8529 5.1053 2.2315 2.2639 1.4079 1.4079 0.6956 0.6956 0.6268 0.6268 0.6649 0.6649 0.4599 0.3715 0.3715 0.1267 0.3135 0.3135 0.2449 0.2449 0.2284 0.1921 0.1886 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.58863607 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399621.40522874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.09969388 PAW double counting = 61852.79099229 -60230.40454002 entropy T*S EENTRO = -0.02097641 eigenvalues EBANDS = -2545.44806674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.38283847 eV energy without entropy = -410.36186206 energy(sigma->0) = -410.37584633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12591 total energy-change (2. order) : 0.1986444E+00 (-0.2949433E-02) number of electron 674.0000015 magnetization 29.3419847 augmentation part 200.0103550 magnetization 23.0870439 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.626248 electrons x Angstroem Tr[quadrupol] -14397.209411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011474 eV added-field ion interaction 73.009779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69038E+00 rms(broyden)= 0.69038E+00 rms(prec ) = 0.83623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0231 5.6465 5.3856 2.3395 1.4269 1.4269 0.9460 0.9460 0.7052 0.7052 0.6634 0.6634 0.5136 0.3713 0.3713 0.3748 0.3748 0.1267 0.3017 0.2481 0.2397 0.2292 0.1919 0.1879 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.65048793 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399611.18118585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36241086 PAW double counting = 61864.67582240 -60242.30285052 entropy T*S EENTRO = -0.02197559 eigenvalues EBANDS = -2560.78355446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.18419402 eV energy without entropy = -410.16221843 energy(sigma->0) = -410.17686882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16509 total energy-change (2. order) : 0.5329905E+00 (-0.1946945E-01) number of electron 674.0000015 magnetization 33.5402375 augmentation part 200.0436918 magnetization 25.1787309 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.705486 electrons x Angstroem Tr[quadrupol] -14395.593176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014561 eV added-field ion interaction 82.247502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81641E+00 rms(broyden)= 0.81640E+00 rms(prec ) = 0.10209E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1350 8.3890 5.9162 2.3775 1.4544 1.4544 1.0243 1.0243 0.7052 0.7052 0.6603 0.6603 0.4704 0.4704 0.3714 0.3714 0.3980 0.1267 0.3043 0.2530 0.2363 0.2314 0.2238 0.1919 0.1879 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1435.88512326 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399589.85401043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.44398496 PAW double counting = 61872.99373425 -60250.59228300 entropy T*S EENTRO = -0.02140286 eigenvalues EBANDS = -2591.92300087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.65120349 eV energy without entropy = -409.62980063 energy(sigma->0) = -409.64406920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16259 total energy-change (2. order) : 0.9690268E+00 (-0.1481982E-01) number of electron 674.0000015 magnetization 31.6284821 augmentation part 200.0255157 magnetization 21.7597011 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.813565 electrons x Angstroem Tr[quadrupol] -14394.462059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019364 eV added-field ion interaction 94.847710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84823E+00 rms(broyden)= 0.84822E+00 rms(prec ) = 0.10347E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0743 7.8235 6.0014 2.3706 1.4530 1.4530 1.0142 1.0142 0.7052 0.7052 0.6577 0.6577 0.4739 0.4739 0.3714 0.3714 0.3964 0.1267 0.3045 0.2523 0.2374 0.2306 0.2228 0.1919 0.1879 0.1679 0.0657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1448.48052895 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399575.51571872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.82789550 PAW double counting = 61901.77507650 -60279.36899782 entropy T*S EENTRO = -0.01066107 eigenvalues EBANDS = -2619.28695123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.68217672 eV energy without entropy = -408.67151564 energy(sigma->0) = -408.67862302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12346 total energy-change (2. order) :-0.6970009E+00 (-0.2180559E-02) number of electron 674.0000015 magnetization 20.7233131 augmentation part 200.0279880 magnetization 11.3955822 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.751188 electrons x Angstroem Tr[quadrupol] -14395.030939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016508 eV added-field ion interaction 87.575564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82156E+00 rms(broyden)= 0.82156E+00 rms(prec ) = 0.10164E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0350 8.5365 2.4938 2.4938 2.2389 1.5342 1.5342 0.9565 0.9565 0.7053 0.7053 0.6383 0.6383 0.5974 0.5974 0.3714 0.3714 0.3761 0.1267 0.3177 0.3014 0.2435 0.2435 0.2290 0.1679 0.1919 0.1871 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1441.21123777 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399585.29722287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.01710844 PAW double counting = 61882.58357160 -60260.15215945 entropy T*S EENTRO = -0.01424848 eigenvalues EBANDS = -2602.14411578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.37917757 eV energy without entropy = -409.36492909 energy(sigma->0) = -409.37442807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17674 total energy-change (2. order) :-0.2720356E+01 (-0.9712528E-01) number of electron 674.0000015 magnetization 11.2163648 augmentation part 199.9173564 magnetization 6.4769774 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.156844 electrons x Angstroem Tr[quadrupol] -14399.233590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000720 eV added-field ion interaction 9.393980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78608E+00 rms(broyden)= 0.78605E+00 rms(prec ) = 0.93742E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 11.0611 3.1101 3.1101 2.2056 1.5987 1.5987 1.0290 1.0290 0.7054 0.7054 0.5964 0.5964 0.6327 0.6327 0.3715 0.3715 0.4085 0.1267 0.3448 0.3094 0.2788 0.2456 0.2415 0.2290 0.1678 0.1919 0.1882 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.04544264 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399678.55797766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.06125698 PAW double counting = 61801.56544524 -60179.17405044 entropy T*S EENTRO = -0.01313360 eigenvalues EBANDS = -2430.44316807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.09953372 eV energy without entropy = -412.08640013 energy(sigma->0) = -412.09515586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17514 total energy-change (2. order) :-0.1995628E+01 (-0.5470635E-01) number of electron 674.0000015 magnetization 4.0558979 augmentation part 199.8046721 magnetization 2.3100777 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.212269 electrons x Angstroem Tr[quadrupol] -14405.446402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001318 eV added-field ion interaction -8.280254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50298E+00 rms(broyden)= 0.50294E+00 rms(prec ) = 0.51809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1821 12.6681 3.1703 3.1703 2.2156 1.6136 1.6136 1.0295 1.0295 0.7062 0.7062 0.6421 0.6421 0.5692 0.5692 0.3714 0.3714 0.4184 0.1267 0.3295 0.3295 0.3001 0.2293 0.2468 0.2394 0.2394 0.1678 0.1919 0.1884 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.37061017 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399769.34090506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91608224 PAW double counting = 61746.38882993 -60123.84804839 entropy T*S EENTRO = 0.01715880 eigenvalues EBANDS = -2322.01554021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09516132 eV energy without entropy = -414.11232012 energy(sigma->0) = -414.10088092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16525 total energy-change (2. order) :-0.1939533E+01 (-0.2269718E-01) number of electron 674.0000015 magnetization 3.5205874 augmentation part 199.8077568 magnetization 2.8798548 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.413497 electrons x Angstroem Tr[quadrupol] -14409.185467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005002 eV added-field ion interaction -28.467026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46988E+00 rms(broyden)= 0.46986E+00 rms(prec ) = 0.55833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1538 12.9122 3.1339 3.1339 2.1999 1.6229 1.6229 1.0055 1.0055 0.7065 0.7065 0.6414 0.6414 0.5600 0.5600 0.3713 0.3713 0.4143 0.1267 0.2475 0.2475 0.3214 0.3214 0.2901 0.2459 0.2411 0.2290 0.1678 0.1919 0.1881 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.18015474 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399819.79326412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03237693 PAW double counting = 61696.60290019 -60073.96352953 entropy T*S EENTRO = 0.00503710 eigenvalues EBANDS = -2251.51502117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03469466 eV energy without entropy = -416.03973176 energy(sigma->0) = -416.03637369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11695 total energy-change (2. order) : 0.4825564E+00 (-0.9034933E-03) number of electron 674.0000015 magnetization 4.1702214 augmentation part 199.8155418 magnetization 3.6841758 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.486693 electrons x Angstroem Tr[quadrupol] -14409.725354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006930 eV added-field ion interaction -21.889264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39849E+00 rms(broyden)= 0.39849E+00 rms(prec ) = 0.45830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1529 13.2155 3.1385 3.1385 2.1636 1.6388 1.6388 0.9301 0.9301 0.7066 0.7066 0.5532 0.5532 0.6282 0.6282 0.6282 0.6282 0.3714 0.3714 0.4252 0.3494 0.1267 0.3129 0.2902 0.2455 0.2407 0.2292 0.2178 0.1678 0.1919 0.1882 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.75598831 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399820.49863068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44423231 PAW double counting = 61702.66834036 -60080.13419251 entropy T*S EENTRO = 0.00476639 eigenvalues EBANDS = -2257.20929363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55213826 eV energy without entropy = -415.55690465 energy(sigma->0) = -415.55372706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11732 total energy-change (2. order) :-0.1792264E+00 (-0.1210368E-02) number of electron 674.0000015 magnetization 3.3274743 augmentation part 199.8365022 magnetization 2.7691439 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.467497 electrons x Angstroem Tr[quadrupol] -14409.484651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006394 eV added-field ion interaction -15.446565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35619E+00 rms(broyden)= 0.35618E+00 rms(prec ) = 0.41089E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2487 15.9212 3.0897 3.0897 1.8985 1.8232 1.8232 1.2935 1.2935 0.8798 0.8798 0.7078 0.7078 0.5684 0.5684 0.6013 0.6013 0.4547 0.3714 0.3714 0.3702 0.1267 0.3292 0.3057 0.2613 0.2455 0.2413 0.2290 0.1919 0.1883 0.1854 0.1679 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.19922360 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399811.26949630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19866789 PAW double counting = 61729.64168577 -60107.34961040 entropy T*S EENTRO = 0.00440090 eigenvalues EBANDS = -2272.57288735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73136470 eV energy without entropy = -415.73576560 energy(sigma->0) = -415.73283167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15559 total energy-change (2. order) :-0.4033594E+00 (-0.9157175E-02) number of electron 674.0000015 magnetization 1.8306057 augmentation part 199.9359611 magnetization 1.5520187 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.495529 electrons x Angstroem Tr[quadrupol] -14409.892203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007184 eV added-field ion interaction -29.679040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40445E+00 rms(broyden)= 0.40444E+00 rms(prec ) = 0.53422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3004 18.2051 2.9735 2.9735 2.2008 2.2008 1.4986 1.3040 1.3040 0.9591 0.9591 0.7067 0.7067 0.5672 0.5672 0.5622 0.5622 0.5165 0.3715 0.3715 0.4397 0.1267 0.3485 0.3189 0.2948 0.2290 0.2414 0.2524 0.2474 0.1919 0.1883 0.1854 0.1679 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.96595856 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399799.41816350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.62890825 PAW double counting = 61799.61869084 -60178.17423872 entropy T*S EENTRO = 0.00407366 eigenvalues EBANDS = -2269.17660442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13472413 eV energy without entropy = -416.13879780 energy(sigma->0) = -416.13608202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14074 total energy-change (2. order) : 0.2260832E+00 (-0.3624188E-02) number of electron 674.0000015 magnetization 1.3703743 augmentation part 199.9922080 magnetization 1.4071122 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.530108 electrons x Angstroem Tr[quadrupol] -14409.843361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008221 eV added-field ion interaction -39.658401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35474E+00 rms(broyden)= 0.35474E+00 rms(prec ) = 0.47768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 19.7647 2.9422 2.9422 2.3787 2.3787 1.3791 1.2430 1.2430 1.0831 1.0831 0.7072 0.7072 0.6483 0.6483 0.5456 0.5456 0.5976 0.3715 0.3715 0.4158 0.4158 0.3568 0.1267 0.3175 0.2927 0.2290 0.2420 0.2468 0.2468 0.1919 0.1883 0.1854 0.1680 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.98556012 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399792.96858744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.65387767 PAW double counting = 61813.61867938 -60192.56534210 entropy T*S EENTRO = 0.00423943 eigenvalues EBANDS = -2265.05371919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90864093 eV energy without entropy = -415.91288036 energy(sigma->0) = -415.91005407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12713 total energy-change (2. order) :-0.1784394E+00 (-0.1844084E-02) number of electron 674.0000015 magnetization 1.2910203 augmentation part 200.0273288 magnetization 1.3665824 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.545302 electrons x Angstroem Tr[quadrupol] -14409.263944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008699 eV added-field ion interaction -40.795054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22419E+00 rms(broyden)= 0.22419E+00 rms(prec ) = 0.28584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 20.8834 2.8914 2.8914 2.4563 2.4563 1.4240 1.2348 1.2348 1.2112 1.2112 0.7084 0.7084 0.6811 0.6811 0.6239 0.5505 0.5505 0.4533 0.4533 0.3715 0.3715 0.3657 0.1267 0.3332 0.3062 0.2797 0.2290 0.2437 0.2437 0.2416 0.1919 0.1883 0.1854 0.1680 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.84842884 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399776.05813749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.26628940 PAW double counting = 61817.76321173 -60196.90464478 entropy T*S EENTRO = 0.00377234 eigenvalues EBANDS = -2280.42265161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08708037 eV energy without entropy = -416.09085271 energy(sigma->0) = -416.08833781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11953 total energy-change (2. order) :-0.4685042E+00 (-0.1009551E-02) number of electron 674.0000015 magnetization 1.1750448 augmentation part 200.0495849 magnetization 1.2232765 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.507897 electrons x Angstroem Tr[quadrupol] -14408.391042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007547 eV added-field ion interaction -39.512120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16434E+00 rms(broyden)= 0.16434E+00 rms(prec ) = 0.19971E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3358 21.2700 2.8535 2.8535 2.4657 2.4657 1.4770 1.3127 1.3127 1.1600 1.1600 0.7086 0.7086 0.7009 0.7009 0.5548 0.5548 0.5924 0.4401 0.4401 0.3714 0.3714 0.4022 0.1267 0.3289 0.3289 0.2925 0.2822 0.2289 0.2438 0.2419 0.2373 0.1919 0.1883 0.1854 0.1680 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.13251572 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399753.70965223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67501109 PAW double counting = 61816.19885124 -60195.35462564 entropy T*S EENTRO = 0.00316366 eigenvalues EBANDS = -2303.91749963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55558459 eV energy without entropy = -416.55874825 energy(sigma->0) = -416.55663915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10545 total energy-change (2. order) :-0.2025505E+00 (-0.2578005E-03) number of electron 674.0000015 magnetization 1.0428024 augmentation part 200.0576383 magnetization 1.1015920 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.486636 electrons x Angstroem Tr[quadrupol] -14408.120201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006928 eV added-field ion interaction -37.858065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15736E+00 rms(broyden)= 0.15736E+00 rms(prec ) = 0.19394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 21.7012 2.8060 2.8060 2.4902 2.4902 1.5882 1.3655 1.3655 1.1338 1.1338 0.7077 0.7077 0.7439 0.7439 0.5963 0.5963 0.5397 0.5397 0.5583 0.4478 0.3715 0.3715 0.3475 0.3475 0.1267 0.3073 0.2850 0.2290 0.2442 0.2442 0.2416 0.1680 0.1686 0.1919 0.1854 0.1881 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.78718904 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399745.31080730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44044503 PAW double counting = 61812.42261410 -60191.54730317 entropy T*S EENTRO = 0.00309009 eigenvalues EBANDS = -2313.97001411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75813513 eV energy without entropy = -416.76122522 energy(sigma->0) = -416.75916516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10838 total energy-change (2. order) :-0.7371745E-01 (-0.3310092E-03) number of electron 674.0000015 magnetization 1.1926882 augmentation part 200.0715795 magnetization 1.2568680 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.445922 electrons x Angstroem Tr[quadrupol] -14407.591967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005817 eV added-field ion interaction -34.690692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14797E+00 rms(broyden)= 0.14797E+00 rms(prec ) = 0.18433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3359 22.0023 2.7752 2.7752 2.6102 2.6102 1.8304 1.3668 1.3668 1.1381 1.1381 0.8936 0.8936 0.7066 0.7066 0.6619 0.6619 0.5444 0.5444 0.5331 0.4707 0.3715 0.3715 0.3837 0.3580 0.1267 0.3213 0.2975 0.2771 0.2290 0.2430 0.2430 0.2420 0.1919 0.1883 0.1854 0.1680 0.1689 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.95567329 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399730.41165656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31418481 PAW double counting = 61808.04489651 -60187.14064177 entropy T*S EENTRO = 0.00321600 eigenvalues EBANDS = -2332.01417605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83185258 eV energy without entropy = -416.83506858 energy(sigma->0) = -416.83292458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12485 total energy-change (2. order) :-0.1285889E+00 (-0.1030644E-02) number of electron 674.0000015 magnetization 1.5044550 augmentation part 200.1010718 magnetization 1.4806994 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.343475 electrons x Angstroem Tr[quadrupol] -14406.193403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003451 eV added-field ion interaction -25.695985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10740E+00 rms(broyden)= 0.10739E+00 rms(prec ) = 0.13185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 21.9151 2.7614 2.7614 2.8215 2.8215 1.9703 1.4244 1.4244 1.1105 1.1105 1.0753 1.0753 0.7072 0.7072 0.6505 0.6505 0.5467 0.5467 0.5224 0.5224 0.4913 0.3715 0.3715 0.3527 0.3527 0.1267 0.3088 0.2895 0.2730 0.2290 0.2428 0.2419 0.2419 0.1919 0.1883 0.1854 0.1683 0.1683 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.95274594 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399693.96011202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06478532 PAW double counting = 61807.40811964 -60186.50949630 entropy T*S EENTRO = 0.00263635 eigenvalues EBANDS = -2377.33577162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96044151 eV energy without entropy = -416.96307786 energy(sigma->0) = -416.96132029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12332 total energy-change (2. order) :-0.1567440E+00 (-0.8273529E-03) number of electron 674.0000015 magnetization 1.5891311 augmentation part 200.1207468 magnetization 1.4516649 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.239397 electrons x Angstroem Tr[quadrupol] -14404.821638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001677 eV added-field ion interaction -17.195450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86076E-01 rms(broyden)= 0.86074E-01 rms(prec ) = 0.10512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 21.8610 3.0034 3.0034 2.7566 2.7566 2.1092 1.4221 1.4221 1.1371 1.1371 1.2320 1.2320 0.7073 0.7073 0.6493 0.6493 0.5465 0.5465 0.5908 0.5908 0.4916 0.3715 0.3715 0.3949 0.1267 0.3503 0.3278 0.3065 0.2888 0.2613 0.2290 0.2434 0.2413 0.2413 0.1919 0.1883 0.1854 0.1686 0.1680 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.45505566 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399660.04019059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81631324 PAW double counting = 61814.25387350 -60193.39382698 entropy T*S EENTRO = 0.00250543 eigenvalues EBANDS = -2419.62756697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11718552 eV energy without entropy = -417.11969095 energy(sigma->0) = -417.11802066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12980 total energy-change (2. order) :-0.1332486E+00 (-0.1221563E-02) number of electron 674.0000015 magnetization 1.3591351 augmentation part 200.1498244 magnetization 1.1421602 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.091168 electrons x Angstroem Tr[quadrupol] -14402.930482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction -5.460399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86871E-01 rms(broyden)= 0.86867E-01 rms(prec ) = 0.11429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 21.9444 3.6207 2.7657 2.7657 2.7526 2.7526 1.9269 1.1598 1.1598 1.2212 1.2212 1.1942 0.7073 0.7073 0.7076 0.7076 0.6592 0.6592 0.5477 0.5477 0.4976 0.4976 0.3715 0.3715 0.3592 0.3592 0.1267 0.3146 0.2991 0.2876 0.2566 0.2290 0.2441 0.2410 0.2410 0.1919 0.1883 0.1854 0.1686 0.1680 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.19154007 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399612.59614793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56637228 PAW double counting = 61825.41327206 -60204.61975575 entropy T*S EENTRO = 0.00223554 eigenvalues EBANDS = -2478.62460162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25043415 eV energy without entropy = -417.25266969 energy(sigma->0) = -417.25117933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12942 total energy-change (2. order) :-0.4813900E-01 (-0.1280479E-02) number of electron 674.0000015 magnetization 0.9447622 augmentation part 200.1772730 magnetization 0.7273939 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.035262 electrons x Angstroem Tr[quadrupol] -14401.015031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 1.270291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68264E-01 rms(broyden)= 0.68261E-01 rms(prec ) = 0.89448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 22.1704 5.4938 2.7742 2.7742 2.7076 2.7076 2.0572 1.2770 1.2279 1.2279 1.1647 1.1647 0.7073 0.7073 0.8119 0.7401 0.6437 0.6437 0.5486 0.5486 0.5194 0.5194 0.3715 0.3715 0.3940 0.1267 0.3447 0.3447 0.3078 0.2945 0.2857 0.2290 0.2520 0.2434 0.2419 0.2403 0.1919 0.1883 0.1854 0.1686 0.1680 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92243681 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399568.59827198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40827607 PAW double counting = 61834.78681619 -60214.07429084 entropy T*S EENTRO = 0.00233811 eigenvalues EBANDS = -2529.16252871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29857315 eV energy without entropy = -417.30091126 energy(sigma->0) = -417.29935252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12755 total energy-change (2. order) :-0.7652821E-01 (-0.1176976E-02) number of electron 674.0000015 magnetization 0.6620384 augmentation part 200.2006413 magnetization 0.4954791 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.112286 electrons x Angstroem Tr[quadrupol] -14399.258301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000369 eV added-field ion interaction 3.375007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37841E-01 rms(broyden)= 0.37835E-01 rms(prec ) = 0.39832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 22.2931 6.2646 2.7767 2.7767 2.7447 2.7447 2.1288 1.4016 1.2510 1.2510 1.1696 1.1696 0.7073 0.7073 0.7363 0.7363 0.6902 0.6902 0.5479 0.5479 0.5828 0.4995 0.4995 0.3715 0.3715 0.3616 0.3616 0.1267 0.3187 0.3062 0.2817 0.2772 0.2290 0.2456 0.2456 0.2405 0.2400 0.1919 0.1883 0.1854 0.1686 0.1680 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.02682074 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399531.38094204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24235480 PAW double counting = 61844.81860923 -60224.19973421 entropy T*S EENTRO = 0.00189277 eigenvalues EBANDS = -2568.30075385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37510136 eV energy without entropy = -417.37699413 energy(sigma->0) = -417.37573228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11269 total energy-change (2. order) :-0.4271191E-01 (-0.3189593E-03) number of electron 674.0000015 magnetization 0.4476062 augmentation part 200.2029847 magnetization 0.3313984 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.135671 electrons x Angstroem Tr[quadrupol] -14398.702536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000538 eV added-field ion interaction 9.744982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47532E-01 rms(broyden)= 0.47530E-01 rms(prec ) = 0.57129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3896 22.3353 6.6582 2.7798 2.7798 2.7648 2.7648 2.1676 1.3758 1.2852 1.2852 1.1664 1.1664 0.7073 0.7073 0.7775 0.7775 0.7733 0.5487 0.5487 0.6008 0.6008 0.5231 0.5231 0.4812 0.3715 0.3715 0.1267 0.3696 0.3546 0.3173 0.3035 0.2882 0.2698 0.2290 0.2449 0.2449 0.2404 0.2404 0.1919 0.1883 0.1854 0.1686 0.1680 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.39662579 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399517.09885685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17877017 PAW double counting = 61850.91333656 -60230.32966665 entropy T*S EENTRO = 0.00155689 eigenvalues EBANDS = -2588.89623037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41781327 eV energy without entropy = -417.41937016 energy(sigma->0) = -417.41833223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10683 total energy-change (2. order) :-0.1247393E-01 (-0.1263574E-03) number of electron 674.0000015 magnetization -0.1444694 augmentation part 200.2005097 magnetization -0.2124520 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.132480 electrons x Angstroem Tr[quadrupol] -14398.571172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000513 eV added-field ion interaction 12.282740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42550E-01 rms(broyden)= 0.42549E-01 rms(prec ) = 0.52217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4156 22.9084 6.1115 2.6197 2.6197 2.5420 2.5420 1.5850 1.5850 1.0502 1.0502 0.9658 0.9658 0.5552 0.5552 0.6260 0.6260 0.6748 0.6748 0.5663 0.5663 0.5069 0.1206 0.3767 0.3755 0.3399 0.3144 0.3144 0.3041 0.1697 0.1684 0.1677 0.1852 0.1944 0.1887 0.2775 0.2665 0.2338 0.2442 0.2442 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.93440848 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399512.45378485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16503808 PAW double counting = 61853.67177004 -60233.09186209 entropy T*S EENTRO = 0.00147956 eigenvalues EBANDS = -2596.07398762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43028720 eV energy without entropy = -417.43176676 energy(sigma->0) = -417.43078039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12346 total energy-change (2. order) :-0.6041027E-01 (-0.4529361E-03) number of electron 674.0000015 magnetization -0.0419515 augmentation part 200.1863398 magnetization 0.0372438 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.089257 electrons x Angstroem Tr[quadrupol] -14399.084030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction 9.340614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34246E-01 rms(broyden)= 0.34243E-01 rms(prec ) = 0.41287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4081 22.6869 6.8046 2.6132 2.6132 2.5180 2.5180 1.6636 1.6636 1.0488 1.0488 0.9973 0.9973 0.7362 0.7362 0.5603 0.5603 0.6286 0.6286 0.5700 0.5700 0.5049 0.1108 0.3844 0.3756 0.3756 0.3204 0.3204 0.1692 0.1684 0.1677 0.1852 0.1887 0.1938 0.3046 0.2923 0.2810 0.2641 0.2338 0.2398 0.2442 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.99256330 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399525.64575667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14280986 PAW double counting = 61848.86121058 -60228.24066801 entropy T*S EENTRO = 0.00193267 eigenvalues EBANDS = -2580.01944039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49069747 eV energy without entropy = -417.49263014 energy(sigma->0) = -417.49134169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10955 total energy-change (2. order) :-0.5821479E-01 (-0.1145136E-03) number of electron 674.0000015 magnetization 0.1299113 augmentation part 200.1816936 magnetization 0.1900658 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.096707 electrons x Angstroem Tr[quadrupol] -14398.847220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000274 eV added-field ion interaction 10.697257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27088E-01 rms(broyden)= 0.27087E-01 rms(prec ) = 0.34820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 22.3395 7.8188 2.5784 2.5784 2.6667 2.0148 2.0148 1.4516 1.4516 1.0480 1.0480 0.9672 0.9672 0.7925 0.5789 0.5789 0.6468 0.6468 0.5329 0.5329 0.5365 0.5365 0.1143 0.3988 0.3826 0.3534 0.3159 0.3159 0.3062 0.1695 0.1684 0.1677 0.1852 0.1887 0.1939 0.2847 0.2699 0.2616 0.2337 0.2442 0.2442 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.34916533 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399521.58028364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09344473 PAW double counting = 61851.16123350 -60230.53054307 entropy T*S EENTRO = 0.00190315 eigenvalues EBANDS = -2585.46048346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54891226 eV energy without entropy = -417.55081541 energy(sigma->0) = -417.54954664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11586 total energy-change (2. order) :-0.3390733E-01 (-0.1849150E-03) number of electron 674.0000015 magnetization 0.0525451 augmentation part 200.1728686 magnetization 0.0712337 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.103145 electrons x Angstroem Tr[quadrupol] -14398.442617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000311 eV added-field ion interaction 7.408749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17377E-01 rms(broyden)= 0.17377E-01 rms(prec ) = 0.20200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4193 22.4056 8.5511 2.5744 2.5744 2.7114 2.1919 2.1919 1.4397 1.4397 1.0421 1.0421 1.0065 1.0065 0.5667 0.5667 0.7382 0.6588 0.6588 0.5938 0.5511 0.5511 0.5158 0.4680 0.1213 0.3814 0.3814 0.3422 0.3107 0.3107 0.1696 0.1684 0.1677 0.1852 0.1887 0.1942 0.3025 0.2805 0.2677 0.2337 0.2496 0.2440 0.2440 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.06062029 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399519.73923615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07254181 PAW double counting = 61850.44638143 -60229.77956651 entropy T*S EENTRO = 0.00181253 eigenvalues EBANDS = -2584.06202419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58281959 eV energy without entropy = -417.58463213 energy(sigma->0) = -417.58342377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10894 total energy-change (2. order) :-0.2127215E-01 (-0.6277231E-04) number of electron 674.0000015 magnetization -0.0493902 augmentation part 200.1716832 magnetization -0.0243153 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.089165 electrons x Angstroem Tr[quadrupol] -14398.298207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction 4.808343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14089E-01 rms(broyden)= 0.14088E-01 rms(prec ) = 0.18111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4242 22.4524 9.1890 2.5634 2.5634 2.7259 2.2720 2.2720 1.4807 1.4807 1.0330 1.0330 1.1070 0.8498 0.8498 0.7844 0.5727 0.5727 0.6205 0.6205 0.5710 0.5710 0.5443 0.5443 0.4556 0.1217 0.3763 0.3569 0.3387 0.3061 0.3061 0.3017 0.1699 0.1683 0.1677 0.1851 0.1890 0.1938 0.2804 0.2662 0.2337 0.2440 0.2440 0.2446 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.46029295 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399519.00730357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04894088 PAW double counting = 61847.44107448 -60226.75632634 entropy T*S EENTRO = 0.00175162 eigenvalues EBANDS = -2582.20917297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60409175 eV energy without entropy = -417.60584336 energy(sigma->0) = -417.60467562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10828 total energy-change (2. order) :-0.2430629E-01 (-0.3992203E-04) number of electron 674.0000015 magnetization -0.0955840 augmentation part 200.1734156 magnetization -0.0604550 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.076343 electrons x Angstroem Tr[quadrupol] -14398.249939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction 3.433543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18751E-01 rms(broyden)= 0.18751E-01 rms(prec ) = 0.26276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 18.6577 8.1486 2.4655 2.4655 2.3969 2.2956 2.2956 1.2684 1.2684 0.9126 0.9126 1.0089 1.0089 0.6989 0.6989 0.6234 0.6234 0.6380 0.5376 0.4873 0.4873 0.0937 0.4137 0.3707 0.3607 0.3244 0.1679 0.1686 0.1695 0.1853 0.1884 0.2071 0.3085 0.2907 0.2907 0.2673 0.2388 0.2439 0.2439 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.08555479 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399518.78393429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01919725 PAW double counting = 61844.51565533 -60223.82624720 entropy T*S EENTRO = 0.00175278 eigenvalues EBANDS = -2581.05702789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62839804 eV energy without entropy = -417.63015082 energy(sigma->0) = -417.62898230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11148 total energy-change (2. order) :-0.4065410E-01 (-0.4068879E-04) number of electron 674.0000015 magnetization -0.0354069 augmentation part 200.1746630 magnetization 0.0013706 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.071333 electrons x Angstroem Tr[quadrupol] -14398.380974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction 5.549417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10477E-01 rms(broyden)= 0.10477E-01 rms(prec ) = 0.11373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 18.4915 8.8774 2.4674 2.4674 2.4094 2.4094 2.1274 1.7735 1.1947 1.1947 0.9208 0.9208 0.9313 0.7190 0.7190 0.6283 0.6283 0.6470 0.5342 0.4844 0.4844 0.0861 0.4408 0.4029 0.3620 0.3496 0.1679 0.1688 0.1688 0.1851 0.1885 0.2050 0.3233 0.3041 0.2906 0.2906 0.2668 0.2388 0.2444 0.2444 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.20145018 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399519.85104260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97731132 PAW double counting = 61843.60745955 -60222.92663017 entropy T*S EENTRO = 0.00188836 eigenvalues EBANDS = -2582.09613996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66905214 eV energy without entropy = -417.67094049 energy(sigma->0) = -417.66968159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11026 total energy-change (2. order) :-0.3304856E-01 (-0.2585266E-04) number of electron 674.0000015 magnetization -0.0326389 augmentation part 200.1748228 magnetization -0.0127397 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.061535 electrons x Angstroem Tr[quadrupol] -14398.336617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction 3.869173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61969E-02 rms(broyden)= 0.61965E-02 rms(prec ) = 0.67518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 18.8378 9.1130 2.4526 2.4526 2.4974 2.4341 2.4341 1.8986 1.2413 1.2413 0.9207 0.9207 0.8280 0.8280 0.6383 0.6383 0.6684 0.6684 0.6435 0.5501 0.4905 0.4905 0.4251 0.0854 0.3607 0.3607 0.3248 0.3248 0.1679 0.1688 0.1688 0.1946 0.1851 0.1879 0.2990 0.2837 0.2786 0.2687 0.2388 0.2448 0.2448 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.52124423 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399520.39236142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94732472 PAW double counting = 61843.47346897 -60222.79418010 entropy T*S EENTRO = 0.00183523 eigenvalues EBANDS = -2579.87608351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70210069 eV energy without entropy = -417.70393592 energy(sigma->0) = -417.70271243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10104 total energy-change (2. order) :-0.2379561E-01 (-0.1783331E-04) number of electron 674.0000015 magnetization 0.0046227 augmentation part 200.1751875 magnetization 0.0201166 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.050632 electrons x Angstroem Tr[quadrupol] -14398.367407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction 2.881472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44401E-02 rms(broyden)= 0.44397E-02 rms(prec ) = 0.49277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 18.7151 9.9469 2.4314 2.4314 2.5856 2.5856 2.5180 2.0136 1.2156 1.2156 1.0298 1.0298 0.9005 0.9005 0.7221 0.7221 0.6185 0.6185 0.5897 0.5897 0.0699 0.5318 0.4793 0.4793 0.4205 0.3602 0.3602 0.1684 0.1684 0.1680 0.1848 0.1921 0.1881 0.3228 0.3181 0.2991 0.2844 0.2691 0.2691 0.2387 0.2421 0.2445 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.53357970 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399521.64979231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92566821 PAW double counting = 61842.70662935 -60222.02615496 entropy T*S EENTRO = 0.00190833 eigenvalues EBANDS = -2577.63438581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72589630 eV energy without entropy = -417.72780463 energy(sigma->0) = -417.72653241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9784 total energy-change (2. order) :-0.8525667E-02 (-0.1244326E-04) number of electron 674.0000015 magnetization 0.0365373 augmentation part 200.1750187 magnetization 0.0412180 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.042998 electrons x Angstroem Tr[quadrupol] -14398.417207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 2.447045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33470E-02 rms(broyden)= 0.33467E-02 rms(prec ) = 0.37258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4114 18.5980 11.1315 2.4231 2.4231 2.7535 2.7535 2.5412 2.0069 1.2355 1.2355 1.3046 0.9072 0.9072 1.0453 0.7310 0.7310 0.6274 0.6274 0.6218 0.6218 0.0681 0.5801 0.4874 0.4874 0.4166 0.3640 0.3640 0.1684 0.1684 0.1680 0.1843 0.1870 0.1913 0.3337 0.3250 0.3058 0.2978 0.2872 0.2652 0.2579 0.2401 0.2401 0.2447 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.09917297 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399522.97611801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91977624 PAW double counting = 61842.21796162 -60221.53475887 entropy T*S EENTRO = 0.00185873 eigenvalues EBANDS = -2575.87896582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73442196 eV energy without entropy = -417.73628069 energy(sigma->0) = -417.73504154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9009 total energy-change (2. order) :-0.3410441E-02 (-0.8303227E-05) number of electron 674.0000015 magnetization 0.0320745 augmentation part 200.1742992 magnetization 0.0277560 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.037941 electrons x Angstroem Tr[quadrupol] -14398.467387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 2.385617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26924E-02 rms(broyden)= 0.26921E-02 rms(prec ) = 0.28971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2201 11.4771 9.7020 2.9575 2.9575 1.7519 1.7519 1.7874 1.7874 1.4436 0.8373 0.8373 0.9193 0.9193 0.6563 0.6563 0.7956 0.7498 0.6039 0.0498 0.5292 0.5292 0.4443 0.4140 0.3615 0.3561 0.1684 0.1684 0.1679 0.1894 0.1851 0.3197 0.2196 0.2982 0.2830 0.2830 0.2661 0.2393 0.2455 0.2455 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.03775740 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399524.05129513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91866172 PAW double counting = 61842.09685591 -60221.41082299 entropy T*S EENTRO = 0.00186717 eigenvalues EBANDS = -2574.74750768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73783241 eV energy without entropy = -417.73969957 energy(sigma->0) = -417.73845480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7862 total energy-change (2. order) :-0.1449930E-02 (-0.3394065E-05) number of electron 674.0000015 magnetization -0.0004223 augmentation part 200.1739076 magnetization -0.0046990 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.036538 electrons x Angstroem Tr[quadrupol] -14398.500839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 2.624431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27401E-02 rms(broyden)= 0.27399E-02 rms(prec ) = 0.32105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2260 12.1178 9.2659 3.2257 2.9978 1.8430 1.8430 1.8525 1.8525 1.4551 0.9024 0.9024 0.9583 0.9583 0.6567 0.6567 0.7599 0.6812 0.6812 0.5558 0.5129 0.5129 0.0535 0.4054 0.4054 0.3696 0.3493 0.3186 0.1683 0.1683 0.1679 0.1890 0.1849 0.2986 0.2881 0.2123 0.2668 0.2393 0.2510 0.2452 0.2452 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.27657448 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399524.51032326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91892697 PAW double counting = 61842.29986885 -60221.61239743 entropy T*S EENTRO = 0.00187592 eigenvalues EBANDS = -2574.53045907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73928234 eV energy without entropy = -417.74115826 energy(sigma->0) = -417.73990764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7125 total energy-change (2. order) :-0.7890212E-03 (-0.1897741E-05) number of electron 674.0000015 magnetization -0.0002734 augmentation part 200.1742216 magnetization 0.0011183 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.033074 electrons x Angstroem Tr[quadrupol] -14398.550781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction 2.671698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12277E-02 rms(broyden)= 0.12273E-02 rms(prec ) = 0.13890E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2267 12.1801 9.2699 3.6992 2.7341 1.8271 1.8271 1.8866 1.8866 1.7524 0.9133 0.9133 0.9456 0.9456 0.9239 0.6458 0.6458 0.7003 0.7003 0.6187 0.0605 0.5146 0.4744 0.4744 0.4223 0.3653 0.3653 0.3452 0.1682 0.1682 0.1679 0.1889 0.1846 0.3182 0.2105 0.2983 0.2881 0.2668 0.2391 0.2486 0.2466 0.2466 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.32384804 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399525.22473841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91841249 PAW double counting = 61842.08676231 -60221.39969528 entropy T*S EENTRO = 0.00187001 eigenvalues EBANDS = -2573.86318172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74007136 eV energy without entropy = -417.74194137 energy(sigma->0) = -417.74069469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6641 total energy-change (2. order) :-0.3130713E-03 (-0.9062666E-06) number of electron 674.0000015 magnetization 0.0001433 augmentation part 200.1741520 magnetization 0.0005820 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.030487 electrons x Angstroem Tr[quadrupol] -14398.581793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 2.553695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15151E-02 rms(broyden)= 0.15147E-02 rms(prec ) = 0.20771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2284 12.2777 9.2696 4.0195 2.5522 1.8353 1.8353 2.0741 1.8975 1.8975 1.1281 0.9080 0.9080 0.9337 0.9337 0.6463 0.6463 0.7327 0.7004 0.7004 0.5368 0.4953 0.4953 0.0600 0.4173 0.3941 0.3632 0.3549 0.3313 0.3189 0.1682 0.1682 0.1679 0.1889 0.1846 0.2042 0.2986 0.2883 0.2672 0.2392 0.2466 0.2466 0.2464 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.20584976 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399525.86757749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91942492 PAW double counting = 61842.01912062 -60221.33158600 entropy T*S EENTRO = 0.00186885 eigenvalues EBANDS = -2573.10413631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74038443 eV energy without entropy = -417.74225328 energy(sigma->0) = -417.74100738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5833 total energy-change (2. order) :-0.3093283E-03 (-0.5549665E-06) number of electron 674.0000015 magnetization -0.0056294 augmentation part 200.1740145 magnetization -0.0056509 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.028183 electrons x Angstroem Tr[quadrupol] -14398.571104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 1.687998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16856E-02 rms(broyden)= 0.16854E-02 rms(prec ) = 0.24456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2393 12.5006 9.7099 4.2596 2.5702 1.7827 1.7827 2.2206 1.8208 1.8208 1.4213 0.9113 0.9113 0.9316 0.9316 0.8009 0.8009 0.6277 0.6277 0.6385 0.6385 0.0575 0.4938 0.4938 0.4753 0.4179 0.3734 0.3734 0.3474 0.1682 0.1682 0.1679 0.1847 0.1889 0.2055 0.3188 0.3090 0.2987 0.2887 0.2670 0.2391 0.2460 0.2460 0.2465 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.34015734 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399526.46532637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92048669 PAW double counting = 61842.13642724 -60221.44948473 entropy T*S EENTRO = 0.00186322 eigenvalues EBANDS = -2571.64146834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74069376 eV energy without entropy = -417.74255698 energy(sigma->0) = -417.74131483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4577 total energy-change (2. order) :-0.1561866E-03 (-0.2111034E-06) number of electron 674.0000015 magnetization -0.0033615 augmentation part 200.1740160 magnetization -0.0021567 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.027264 electrons x Angstroem Tr[quadrupol] -14398.580495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 1.388919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77419E-03 rms(broyden)= 0.77376E-03 rms(prec ) = 0.10705E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1637 8.5922 8.5922 4.4814 2.3810 2.1149 2.1149 1.8006 1.3765 1.3765 1.3359 0.9426 0.9426 0.6247 0.6247 0.7480 0.7107 0.6270 0.6270 0.5664 0.5148 0.5148 0.0552 0.4212 0.3810 0.3810 0.1742 0.1675 0.1690 0.1861 0.3501 0.3212 0.2075 0.3047 0.2959 0.2833 0.2661 0.2506 0.2439 0.2449 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.04107946 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399526.89223417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92087158 PAW double counting = 61842.17331153 -60221.48734405 entropy T*S EENTRO = 0.00186723 eigenvalues EBANDS = -2570.91505271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74084994 eV energy without entropy = -417.74271717 energy(sigma->0) = -417.74147235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4605 total energy-change (2. order) :-0.9506822E-04 (-0.1658674E-06) number of electron 674.0000015 magnetization 0.0012980 augmentation part 200.1740187 magnetization 0.0020398 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.026541 electrons x Angstroem Tr[quadrupol] -14398.595028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.272862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36550E-03 rms(broyden)= 0.36461E-03 rms(prec ) = 0.43277E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1711 8.5999 8.5999 4.8132 2.6539 2.1214 2.1214 1.3824 1.3824 1.6245 1.6245 1.0393 1.0393 0.6270 0.6270 0.7799 0.6691 0.6691 0.0534 0.6471 0.5252 0.5252 0.5814 0.4856 0.3910 0.3910 0.1740 0.1675 0.1689 0.1861 0.3611 0.3466 0.2043 0.3178 0.2973 0.2973 0.2808 0.2658 0.2484 0.2440 0.2444 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92502380 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399527.27113102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92144781 PAW double counting = 61842.20363259 -60221.51830076 entropy T*S EENTRO = 0.00186757 eigenvalues EBANDS = -2570.42013620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74094501 eV energy without entropy = -417.74281258 energy(sigma->0) = -417.74156754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4364 total energy-change (2. order) :-0.8559751E-04 (-0.1668841E-06) number of electron 674.0000015 magnetization 0.0038167 augmentation part 200.1739764 magnetization 0.0036496 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.025759 electrons x Angstroem Tr[quadrupol] -14398.613630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.312222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45203E-03 rms(broyden)= 0.45135E-03 rms(prec ) = 0.61175E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1866 8.6309 8.6309 5.3615 2.8892 2.1153 2.1153 1.7671 1.7671 1.3462 1.3462 1.2984 0.8872 0.8872 0.6281 0.6281 0.7684 0.0533 0.6894 0.6067 0.6067 0.5803 0.5173 0.5173 0.4374 0.3813 0.3813 0.1741 0.1675 0.1688 0.1861 0.3520 0.2030 0.3177 0.3241 0.2934 0.2934 0.2775 0.2665 0.2484 0.2441 0.2441 0.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.96438456 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399527.58063572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92202707 PAW double counting = 61842.22660353 -60221.54149774 entropy T*S EENTRO = 0.00186535 eigenvalues EBANDS = -2570.15042886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74103061 eV energy without entropy = -417.74289596 energy(sigma->0) = -417.74165239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4080 total energy-change (2. order) :-0.7184693E-04 (-0.1651024E-06) number of electron 674.0000015 magnetization 0.0022641 augmentation part 200.1739272 magnetization 0.0015987 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.025286 electrons x Angstroem Tr[quadrupol] -14398.627226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.363601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58729E-03 rms(broyden)= 0.58678E-03 rms(prec ) = 0.81133E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1773 8.9453 7.6031 5.9649 2.9509 2.0585 2.0585 1.9545 1.9545 1.3657 1.3657 1.2795 0.9432 0.9432 0.7797 0.6198 0.6198 0.6831 0.6259 0.6259 0.5276 0.5276 0.5953 0.0512 0.4691 0.4142 0.3761 0.3657 0.3488 0.1741 0.1674 0.1688 0.1861 0.2033 0.3172 0.3055 0.2939 0.2890 0.2672 0.2644 0.2334 0.2483 0.2433 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.01576452 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399527.78626967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92242511 PAW double counting = 61842.18845783 -60221.50296101 entropy T*S EENTRO = 0.00186715 eigenvalues EBANDS = -2569.99703758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74110246 eV energy without entropy = -417.74296961 energy(sigma->0) = -417.74172484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3099 total energy-change (2. order) :-0.2621228E-04 (-0.5304888E-07) number of electron 674.0000015 magnetization 0.0014018 augmentation part 200.1739585 magnetization 0.0010116 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.025080 electrons x Angstroem Tr[quadrupol] -14398.636888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 1.427285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31987E-03 rms(broyden)= 0.31892E-03 rms(prec ) = 0.43204E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1837 9.2288 6.8899 6.8899 3.0739 2.1980 2.0980 2.0980 1.7838 1.3884 1.3884 1.3671 0.9984 0.9984 0.6199 0.6199 0.7829 0.6673 0.6673 0.6502 0.5456 0.5456 0.5994 0.0554 0.4880 0.4546 0.3826 0.3826 0.3511 0.1734 0.1674 0.1686 0.1861 0.2055 0.2027 0.3277 0.3149 0.2961 0.2861 0.2930 0.2669 0.2396 0.2501 0.2468 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.07944911 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399527.88227975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92248196 PAW double counting = 61842.12873390 -60221.44304900 entropy T*S EENTRO = 0.00186780 eigenvalues EBANDS = -2569.96498389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74112867 eV energy without entropy = -417.74299646 energy(sigma->0) = -417.74175127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3153 total energy-change (2. order) :-0.1378142E-04 (-0.4166004E-07) number of electron 674.0000015 magnetization -0.0003443 augmentation part 200.1739633 magnetization -0.0006281 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.024941 electrons x Angstroem Tr[quadrupol] -14398.645076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 1.493820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14377E-03 rms(broyden)= 0.14166E-03 rms(prec ) = 0.18004E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1588 9.9056 6.2788 4.7287 2.9891 2.2336 2.2336 1.7358 1.7358 1.3093 0.8313 0.8313 0.9264 0.8655 0.0488 0.7196 0.6742 0.6742 0.6088 0.6088 0.5988 0.4603 0.4603 0.3941 0.3941 0.1662 0.1688 0.1744 0.2015 0.2065 0.3562 0.3449 0.3212 0.3177 0.3059 0.2864 0.2726 0.2438 0.2438 0.2483 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.14598406 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399527.95808915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92257251 PAW double counting = 61842.08241616 -60221.39648455 entropy T*S EENTRO = 0.00186855 eigenvalues EBANDS = -2569.95606122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74114245 eV energy without entropy = -417.74301100 energy(sigma->0) = -417.74176530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2940 total energy-change (2. order) :-0.6452428E-05 (-0.3148897E-07) number of electron 674.0000015 magnetization -0.0003443 augmentation part 200.1739633 magnetization -0.0006281 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.024783 electrons x Angstroem Tr[quadrupol] -14398.652128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 1.558291 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.21045555 Ewald energy TEWEN = 349647.46601788 -Hartree energ DENC = -399528.00872113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92255253 PAW double counting = 61842.04937782 -60221.36348090 entropy T*S EENTRO = 0.00186940 eigenvalues EBANDS = -2569.96985336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74114890 eV energy without entropy = -417.74301830 energy(sigma->0) = -417.74177204 -------------------------------------------------------------------------------------------------------- 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 -73.9028 2 -73.9019 3 -73.9044 4 -73.8981 5 -73.8953 6 -73.8805 7 -73.8984 8 -73.8950 9 -73.8826 10 -73.8958 11 -73.8985 12 -73.8979 13 -73.8818 14 -73.8954 15 -73.8956 16 -73.8766 17 -74.4199 18 -74.4127 19 -74.4234 20 -74.4105 21 -74.4183 22 -74.4110 23 -74.4144 24 -74.3868 25 -74.4177 26 -74.4216 27 -74.4099 28 -74.3917 29 -74.4321 30 -74.4265 31 -74.3872 32 -74.4275 33 -74.4064 34 -74.3990 35 -74.4185 36 -74.4065 37 -74.4024 38 -74.4086 39 -74.4086 40 -74.4020 41 -74.4024 42 -74.4123 43 -74.4084 44 -74.4072 45 -74.4045 46 -74.4116 47 -74.4062 48 -74.3987 49 -73.9455 50 -73.8748 51 -74.2143 52 -73.8828 53 -73.8758 54 -73.8991 55 -73.8726 56 -73.9143 57 -73.8778 58 -73.8788 59 -73.8947 60 -73.9078 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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) -37.65232 E6 (eV) : -19.8934 E8 (eV) : -17.7589 % E8 : 47.17 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 385262.45162384525.35220************ -189.93812 306.76946 134.64866 Hartree395449.42780394868.61205************ -71.61630 213.01446 174.20759 E(xc) -2990.97338 -2991.68584 -3010.61549 -0.48268 0.33603 -0.23703 Local ************************798749.82759 235.17980 -513.57495 -318.19044 n-local 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-.152E+01 -.218E-04 -.242E-03 0.984E-03 ----------------------------------------------------------------------------------------------- -.144E+02 0.808E+01 0.230E+02 -.384E-12 0.171E-12 -.127E-10 0.144E+02 -.808E+01 -.228E+02 -.212E-03 -.516E-03 -.121E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08782 6.40202 29.03991 -0.006394 0.006426 -0.070797 9.70224 8.80183 29.03982 -0.000871 -0.004316 -0.074190 8.31673 6.40197 29.04021 0.004957 0.007590 -0.070324 6.93048 8.80217 29.03838 -0.003213 0.004301 -0.094785 12.47328 4.00095 29.03978 0.000614 0.000326 -0.052470 11.08670 1.60028 29.03793 -0.002214 0.005024 -0.085836 9.70216 4.00117 29.03838 -0.000103 -0.003620 -0.090607 2.77232 1.60069 29.03968 -0.002729 0.006719 -0.058496 15.24567 8.80342 29.03860 -0.002464 0.005206 -0.083586 13.85969 6.40271 29.04004 -0.003502 0.000817 -0.052201 12.47410 8.80228 29.03840 0.001423 0.003995 -0.086206 5.54484 6.40250 29.04045 -0.000798 0.003636 -0.056255 8.31757 1.60037 29.03814 0.002848 0.001669 -0.087372 6.93135 4.00116 29.04029 -0.000431 0.002169 -0.058945 5.54543 1.60046 29.03995 -0.002756 0.001444 -0.055239 4.15879 4.00140 29.03852 -0.005415 0.001522 -0.063351 12.47364 7.20011 2.27299 0.004188 -0.010842 -0.004516 11.08901 4.80181 2.27252 0.008986 -0.006119 -0.009948 9.70240 7.20114 2.27592 0.003404 -0.004769 0.018680 2.77578 4.79858 2.27973 0.009994 -0.010632 0.041016 5.54359 0.00019 2.27258 -0.003527 -0.003339 -0.007512 4.15753 2.40378 2.27845 -0.002885 0.002654 0.033636 2.77407 0.00058 2.27194 0.007056 0.001291 -0.015290 1.39226 2.40343 2.27601 0.032263 0.012763 0.014663 8.31672 4.80217 2.27231 0.001227 -0.005609 -0.013085 6.93139 7.20132 2.27268 0.000683 -0.003684 -0.004023 5.54131 4.79918 2.27773 -0.006584 -0.009414 0.019744 4.15867 7.19669 2.27468 0.000389 -0.028750 0.002906 9.70346 2.39909 2.27253 0.010039 -0.000032 -0.006141 8.31742 0.00113 2.27266 -0.000346 -0.002798 -0.011550 6.92658 2.40242 2.27410 -0.022359 0.007679 -0.002816 0.00101 0.00128 2.27202 0.012389 0.000344 -0.019951 5.53559 3.19873 4.53609 0.010900 -0.002573 0.076418 4.16110 5.58861 4.54253 0.005020 0.011913 0.081899 2.78580 3.20210 4.54921 -0.008401 -0.007989 0.080377 12.47480 5.59702 4.52458 -0.005443 0.001041 0.077353 6.93672 0.79694 4.51821 0.002295 0.001768 0.060405 11.09281 7.99682 4.52206 0.004676 0.005059 0.059249 4.16032 0.79188 4.52199 -0.000341 -0.003065 0.074151 13.86521 7.99736 4.51756 0.002148 0.003133 0.058081 9.70390 5.59323 4.52562 -0.001750 -0.007280 0.060673 8.32249 3.18976 4.51275 -0.006228 0.001511 0.059856 6.93484 5.59975 4.51939 0.005743 0.000060 0.069889 11.09294 3.19339 4.51793 -0.005111 -0.001930 0.064800 8.31654 7.99651 4.52364 -0.007767 0.002430 0.058765 1.38686 0.79776 4.51719 -0.001521 -0.002669 0.060501 5.54307 8.00002 4.51565 -0.000340 0.000310 0.055217 9.70488 0.79506 4.52849 0.001737 0.001032 0.051163 6.95852 3.98686 6.78386 -0.006940 -0.008694 -0.057572 5.55773 1.56588 6.81182 -0.003062 0.005198 0.008670 4.16192 3.98111 6.87529 -0.011219 0.002408 -0.019544 8.32440 1.58514 6.83203 -0.002017 -0.001145 0.004293 5.56014 6.40759 6.81149 -0.010599 -0.005275 0.011466 15.24983 8.79146 6.82497 0.001446 0.002506 -0.001156 13.85301 6.40414 6.81843 0.004976 -0.004919 0.006155 12.47996 8.78777 6.82188 -0.001837 0.001434 -0.001469 2.76796 1.56720 6.81381 0.004250 0.008826 0.011922 12.45696 3.99091 6.81775 0.006441 -0.001947 0.004236 11.09028 1.58737 6.82446 -0.003256 -0.001149 0.004420 9.70963 3.98831 6.82678 0.001738 0.002849 0.002266 9.70638 8.78258 6.82304 -0.004396 0.000745 -0.003348 8.32444 6.39087 6.83652 -0.000831 0.000416 0.012825 6.93423 8.78822 6.82136 0.001025 -0.001747 -0.003885 11.08829 6.39091 6.82562 -0.001045 -0.001446 -0.003661 7.21425 3.37615 9.61944 0.187832 0.012258 -0.205294 7.22127 4.90438 9.22154 0.202847 0.025779 -0.257483 5.16964 4.13604 9.38889 -0.010997 -0.012505 -0.152808 3.77602 4.89296 9.32499 -0.076678 0.020162 0.017104 6.73315 4.21990 9.73204 -0.426361 -0.047075 -0.316717 4.20583 4.03985 9.11879 -0.284194 -0.010946 0.021857 8.47017 4.49472 11.73926 -0.196466 0.114902 0.358239 6.44660 5.74445 12.51126 0.055179 0.006664 -0.253703 7.04518 4.50428 12.05071 0.544679 -0.091704 0.869240 ----------------------------------------------------------------------------------- total drift: -0.000166 0.000296 0.003291 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3934661060 eV energy without entropy= -455.3953355060 energy(sigma->0) = -455.39408924 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.215 7.203 7.793 2 0.376 0.215 7.203 7.793 3 0.376 0.215 7.202 7.793 4 0.375 0.215 7.203 7.794 5 0.375 0.215 7.203 7.793 6 0.376 0.214 7.205 7.795 7 0.375 0.215 7.203 7.793 8 0.375 0.215 7.203 7.793 9 0.375 0.215 7.205 7.795 10 0.375 0.215 7.203 7.793 11 0.375 0.215 7.203 7.794 12 0.375 0.215 7.203 7.793 13 0.375 0.215 7.205 7.795 14 0.375 0.215 7.203 7.793 15 0.375 0.215 7.203 7.793 16 0.376 0.214 7.203 7.794 17 0.366 0.275 7.198 7.839 18 0.366 0.275 7.199 7.840 19 0.366 0.275 7.198 7.839 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.839 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.199 7.840 24 0.365 0.274 7.202 7.841 25 0.366 0.275 7.198 7.840 26 0.367 0.275 7.198 7.840 27 0.366 0.275 7.198 7.839 28 0.365 0.274 7.201 7.841 29 0.367 0.276 7.196 7.838 30 0.366 0.275 7.197 7.838 31 0.365 0.274 7.202 7.841 32 0.366 0.275 7.197 7.838 33 0.366 0.275 7.197 7.839 34 0.366 0.274 7.197 7.837 35 0.366 0.275 7.194 7.835 36 0.366 0.274 7.198 7.838 37 0.366 0.274 7.199 7.839 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.198 7.838 40 0.366 0.274 7.199 7.839 41 0.365 0.273 7.199 7.837 42 0.367 0.275 7.198 7.840 43 0.366 0.274 7.199 7.839 44 0.366 0.274 7.199 7.839 45 0.365 0.273 7.199 7.837 46 0.366 0.274 7.198 7.838 47 0.366 0.274 7.199 7.840 48 0.366 0.274 7.200 7.839 49 0.377 0.223 7.215 7.816 50 0.375 0.214 7.210 7.799 51 0.355 0.239 7.168 7.761 52 0.376 0.216 7.204 7.796 53 0.376 0.215 7.212 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.215 7.210 7.801 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.209 7.795 58 0.375 0.213 7.209 7.797 59 0.376 0.215 7.202 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.201 7.793 62 0.377 0.217 7.204 7.797 63 0.376 0.216 7.200 7.793 64 0.376 0.216 7.200 7.793 65 1.157 0.618 0.352 2.127 66 1.146 0.629 0.347 2.122 67 1.139 0.738 0.339 2.216 68 1.170 0.624 0.350 2.144 69 0.147 0.645 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.155 0.624 0.000 0.778 72 0.155 0.623 0.000 0.778 73 0.523 0.693 0.110 1.327 -------------------------------------------------- tot 29.45 21.53 462.35 513.33 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): 6381.127 User time (sec): 4952.385 System time (sec): 1428.742 Elapsed time (sec): 6384.930 Maximum memory used (kb): 214240. Average memory used (kb): N/A Minor page faults: 332685 Major page faults: 7 Voluntary context switches: 3295