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 2024.10.03 07:13:27 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 5 2.77 11 2.77 10 2.77 7 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 1 2.77 3 2.77 8 2.77 4 2.77 15 2.77 11 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 1 2.77 2 2.77 14 2.77 7 2.77 12 2.77 4 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 26 2.78 32 2.78 5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 4 2.77 7 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 13 2.77 1 2.77 6 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 6 2.77 13 2.77 4 2.77 11 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 21 2.78 30 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.78 30 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 8 2.77 10 2.77 5 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 1 2.78 10 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77 29 2.77 1 2.78 5 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.77 16 2.78 5 2.78 10 2.78 35 2.78 21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.78 15 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77 32 2.77 2 2.78 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 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 2.77 3 2.78 14 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 26 2.77 25 2.77 33 2.77 16 2.78 12 2.78 14 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 12 2.78 10 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 33 2.78 15 2.78 14 2.78 13 2.78 32 0.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.78 6 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 49 2.78 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 36 2.77 43 2.77 20 2.77 40 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78 58 2.79 24 2.79 57 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 42 2.78 49 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 41 2.77 46 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 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 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 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 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 2.81 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 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.19 66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64 67 0.251 0.431 0.323- 70 1.00 68 1.59 66 2.18 65 2.19 51 2.71 68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63 69 0.390 0.441 0.338- 66 0.98 65 0.98 70 0.170 0.421 0.314- 68 0.98 67 1.00 71 0.532 0.466 0.404- 72 0.282 0.597 0.431- 73 0.398 0.472 0.411- 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 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666707150 0.666710760 0.999847430 0.416714320 0.916702650 0.999847580 0.416718240 0.666707170 0.999852490 0.166716940 0.916702720 0.999837530 0.916691530 0.416691140 0.999833800 0.916678510 0.166669000 0.999825640 0.666708370 0.416706810 0.999834890 0.166703100 0.166684210 0.999835110 0.916689380 0.916758130 0.999835300 0.916689320 0.666750490 0.999839270 0.666713800 0.916709450 0.999832930 0.166705520 0.666737140 0.999848420 0.666768080 0.166679520 0.999830030 0.416749140 0.416697920 0.999846490 0.416756410 0.166683690 0.999838590 0.166718290 0.416708710 0.999822590 0.750051830 0.749979040 0.078048970 0.750049090 0.500066210 0.078045060 0.500056130 0.750013570 0.078079840 0.000197860 0.499925650 0.078124740 0.500016220 0.000020100 0.078044070 0.249939450 0.250157820 0.078109240 0.250082010 0.000027930 0.078038990 0.000153280 0.250119680 0.078081120 0.500033330 0.500081450 0.078044510 0.250088030 0.750018030 0.078045490 0.249964460 0.499949960 0.078108440 0.000129530 0.749855040 0.078071530 0.750118920 0.249946620 0.078042440 0.750073010 0.000063640 0.078046890 0.499901560 0.250084360 0.078064650 0.000002750 0.000062680 0.078042480 0.332633750 0.333114970 0.156071760 0.084241950 0.582027730 0.156279210 0.084492590 0.333499400 0.156538470 0.833667080 0.582923440 0.155655010 0.584137290 0.082962510 0.155438740 0.584052630 0.832815430 0.155582930 0.333981310 0.082419290 0.155567830 0.834081620 0.832910560 0.155413770 0.583929130 0.582557190 0.155703840 0.584567460 0.332176970 0.155236750 0.333837280 0.583252900 0.155462820 0.834221540 0.332579720 0.155427350 0.333717260 0.832792790 0.155634670 0.083519430 0.083062300 0.155409800 0.083324500 0.833204220 0.155342960 0.833907590 0.082771210 0.155804860 0.420016450 0.415186440 0.233480500 0.419749430 0.163013550 0.234492450 0.167961170 0.414656960 0.236880310 0.668241560 0.165069510 0.235196740 0.167759980 0.667451270 0.234451390 0.917615640 0.915599780 0.234965760 0.915872010 0.667058390 0.234725790 0.667986310 0.915241180 0.234864910 0.167997650 0.163138070 0.234572010 0.915615940 0.415651760 0.234717080 0.917609190 0.165332040 0.234944730 0.668060050 0.415356680 0.235026030 0.418100720 0.914692060 0.234905600 0.417990300 0.665626740 0.235327440 0.167735490 0.915296880 0.234845880 0.667266620 0.665612380 0.234994130 0.474713380 0.352014080 0.331030250 0.395811420 0.509749210 0.318227670 0.251481900 0.430946650 0.323295710 0.086069240 0.510175040 0.320869810 0.389768230 0.440509900 0.337545430 0.169608460 0.421486740 0.313825200 0.531868650 0.466023290 0.403725850 0.282194240 0.596674370 0.431049570 0.398472190 0.472014510 0.410803820 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 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 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) 0.66670715 0.66671076 0.99984743 0.41671432 0.91670265 0.99984758 0.41671824 0.66670717 0.99985249 0.16671694 0.91670272 0.99983753 0.91669153 0.41669114 0.99983380 0.91667851 0.16666900 0.99982564 0.66670837 0.41670681 0.99983489 0.16670310 0.16668421 0.99983511 0.91668938 0.91675813 0.99983530 0.91668932 0.66675049 0.99983927 0.66671380 0.91670945 0.99983293 0.16670552 0.66673714 0.99984842 0.66676808 0.16667952 0.99983003 0.41674914 0.41669792 0.99984649 0.41675641 0.16668369 0.99983859 0.16671829 0.41670871 0.99982259 0.75005183 0.74997904 0.07804897 0.75004909 0.50006621 0.07804506 0.50005613 0.75001357 0.07807984 0.00019786 0.49992565 0.07812474 0.50001622 0.00002010 0.07804407 0.24993945 0.25015782 0.07810924 0.25008201 0.00002793 0.07803899 0.00015328 0.25011968 0.07808112 0.50003333 0.50008145 0.07804451 0.25008803 0.75001803 0.07804549 0.24996446 0.49994996 0.07810844 0.00012953 0.74985504 0.07807153 0.75011892 0.24994662 0.07804244 0.75007301 0.00006364 0.07804689 0.49990156 0.25008436 0.07806465 0.00000275 0.00006268 0.07804248 0.33263375 0.33311497 0.15607176 0.08424195 0.58202773 0.15627921 0.08449259 0.33349940 0.15653847 0.83366708 0.58292344 0.15565501 0.58413729 0.08296251 0.15543874 0.58405263 0.83281543 0.15558293 0.33398131 0.08241929 0.15556783 0.83408162 0.83291056 0.15541377 0.58392913 0.58255719 0.15570384 0.58456746 0.33217697 0.15523675 0.33383728 0.58325290 0.15546282 0.83422154 0.33257972 0.15542735 0.33371726 0.83279279 0.15563467 0.08351943 0.08306230 0.15540980 0.08332450 0.83320422 0.15534296 0.83390759 0.08277121 0.15580486 0.42001645 0.41518644 0.23348050 0.41974943 0.16301355 0.23449245 0.16796117 0.41465696 0.23688031 0.66824156 0.16506951 0.23519674 0.16775998 0.66745127 0.23445139 0.91761564 0.91559978 0.23496576 0.91587201 0.66705839 0.23472579 0.66798631 0.91524118 0.23486491 0.16799765 0.16313807 0.23457201 0.91561594 0.41565176 0.23471708 0.91760919 0.16533204 0.23494473 0.66806005 0.41535668 0.23502603 0.41810072 0.91469206 0.23490560 0.41799030 0.66562674 0.23532744 0.16773549 0.91529688 0.23484588 0.66726662 0.66561238 0.23499413 0.47471338 0.35201408 0.33103025 0.39581142 0.50974921 0.31822767 0.25148190 0.43094665 0.32329571 0.08606924 0.51017504 0.32086981 0.38976823 0.44050990 0.33754543 0.16960846 0.42148674 0.31382520 0.53186865 0.46602329 0.40372585 0.28219424 0.59667437 0.43104957 0.39847219 0.47201451 0.41080382 position of ions in cartesian coordinates (Angst): 11.08759325 6.40144806 29.04797749 9.70176529 8.80175445 29.04798185 8.31597131 6.40141359 29.04812450 6.93006972 8.80175512 29.04768987 12.47317381 4.00087541 29.04758151 11.08704423 1.60027858 29.04734444 9.70172238 4.00102587 29.04761318 2.77222618 1.60042462 29.04761957 15.24524632 8.80228714 29.04762509 13.85934081 6.40182953 29.04774043 12.47352221 8.80181974 29.04755623 5.54427142 6.40170135 29.04800626 8.31637060 1.60037959 29.04747198 6.93040012 4.00094051 29.04795018 5.54453934 1.60041962 29.04772067 4.15839290 4.00104411 29.04725583 12.47322093 7.20095153 2.26751068 11.08781128 4.80140424 2.26739708 9.70173502 7.20128307 2.26840753 2.77350649 4.80005465 2.26971198 5.54374125 0.00019299 2.26736832 4.15779105 2.40189957 2.26926167 2.77278906 0.00026817 2.26722074 1.38822534 2.40153337 2.26844471 8.31599603 4.80155057 2.26738110 6.93038842 7.20132590 2.26740958 5.54277857 4.80028806 2.26923842 4.15822000 7.19976094 2.26816610 9.70206003 2.39987173 2.26732097 8.31633723 0.00061104 2.26745025 6.92868874 2.40119425 2.26796622 0.00037795 0.00060182 2.26732213 5.53448330 3.19841572 4.53426076 4.16042369 5.58836081 4.54028769 2.78549814 3.20210684 4.54781981 12.47419048 5.59696100 4.52215317 6.93617024 0.79656761 4.51587001 11.09200378 7.99630820 4.52005907 4.15970459 0.79135187 4.51962038 13.86457754 7.99722159 4.51514457 9.70334051 5.59344444 4.52357180 8.32244739 3.18940948 4.51000171 6.93445382 5.60012432 4.51656959 11.09256983 3.19327650 4.51553910 8.31643507 7.99609082 4.52156225 1.38642327 0.79752575 4.51502923 5.54263632 8.00004118 4.51308737 9.70428811 0.79473084 4.52650668 6.95824564 3.98642798 6.78317122 5.55737741 1.56518064 6.81257080 4.16079881 3.98134416 6.88194389 8.32378192 1.58492101 6.83303213 5.55992086 6.40855809 6.81137791 15.24909442 8.79116520 6.82632160 13.85198620 6.40478584 6.81934989 12.47949112 8.78772209 6.82339166 2.76692088 1.56637622 6.81488221 12.45548710 3.99089577 6.81909685 11.08995121 1.58744171 6.82571063 9.70922395 3.98806255 6.82807259 9.70599056 8.78244969 6.82457381 8.32408520 6.39103980 6.83682928 6.93356908 8.78825690 6.82283880 11.08770722 6.39090192 6.82714582 7.21447222 3.37987623 9.61722655 7.21409088 4.89437592 9.24528075 5.17708588 4.13775022 9.39251952 3.78237088 4.89846454 9.32204128 6.76326599 4.22957212 9.80650823 4.21692270 4.04692055 9.11737839 8.48015133 4.47453988 11.72920893 6.43629385 5.72899106 12.52302885 7.03441015 4.53206480 11.93484102 -------------------------------------------------------------------------------------------------------- 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 4767 (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) : 0.4220740E+04 (-0.2538563E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.191648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866250 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -400422.63359402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24617136 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00100271 eigenvalues EBANDS = 2458.70559946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.74045403 eV energy without entropy = 4220.73945132 energy(sigma->0) = 4220.74011980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4325305E+04 (-0.3928949E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.191648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866250 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -400422.63359402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24617136 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00167605 eigenvalues EBANDS = -1866.59634326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.56416745 eV energy without entropy = -104.56249140 energy(sigma->0) = -104.56360877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3217431E+03 (-0.3011959E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.191648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866250 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -400422.63359402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24617136 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00941185 eigenvalues EBANDS = -2188.35049253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.30722882 eV energy without entropy = -426.31664067 energy(sigma->0) = -426.31036610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.8547256E+01 (-0.8398685E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.191648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866250 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -400422.63359402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24617136 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01640510 eigenvalues EBANDS = -2196.90474153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.85448457 eV energy without entropy = -434.87088967 energy(sigma->0) = -434.85995293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.2889641E+00 (-0.2882850E+00) number of electron 674.0000014 magnetization 69.8855418 augmentation part 188.3645961 magnetization 53.5896197 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.191648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10058E+02 rms(broyden)= 0.10058E+02 rms(prec ) = 0.10132E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866250 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -400422.63359402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24617136 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01633341 eigenvalues EBANDS = -2197.19363395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.14344868 eV energy without entropy = -435.15978209 energy(sigma->0) = -435.14889315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9691 total energy-change (2. order) : 0.4554680E+02 (-0.1067543E+02) number of electron 674.0000015 magnetization 67.2741692 augmentation part 199.7047738 magnetization 51.0166597 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.927574 electrons x Angstroem Tr[quadrupol] -14387.835786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025171 eV added-field ion interaction 16.812018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74360E+01 rms(broyden)= 0.74352E+01 rms(prec ) = 0.80276E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8503 0.8503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.43902931 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399567.91971382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.46413098 PAW double counting = 52149.78537312 -50442.01644140 entropy T*S EENTRO = 0.01129361 eigenvalues EBANDS = -2938.28101262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.59665250 eV energy without entropy = -389.60794612 energy(sigma->0) = -389.60041704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11506 total energy-change (2. order) :-0.4526464E+03 (-0.4815383E+02) number of electron 674.0000013 magnetization 65.7981786 augmentation part 181.1300440 magnetization 44.6529833 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -7.076209 electrons x Angstroem Tr[quadrupol] -14411.121400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.464871 eV added-field ion interaction -107.141607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15259E+02 rms(broyden)= 0.15258E+02 rms(prec ) = 0.20644E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5778 1.0108 0.1448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1245.04570468 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -400477.84440006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.56223174 PAW double counting = 55838.99492570 -54161.72152714 entropy T*S EENTRO = 0.00188197 eigenvalues EBANDS = -2316.20257967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.24307446 eV energy without entropy = -842.24495642 energy(sigma->0) = -842.24370178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9938 total energy-change (2. order) : 0.3471997E+03 (-0.1136349E+02) number of electron 674.0000015 magnetization 62.7558355 augmentation part 194.9764244 magnetization 51.3029655 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.424681 electrons x Angstroem Tr[quadrupol] -14408.102904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.059379 eV added-field ion interaction 34.323312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91073E+01 rms(broyden)= 0.91069E+01 rms(prec ) = 0.10262E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6215 1.3770 0.3337 0.1537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.91611537 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -400266.88080602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.99083327 PAW double counting = 57765.27487064 -56112.23430083 entropy T*S EENTRO = 0.00369609 eigenvalues EBANDS = -2298.03449176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.04339491 eV energy without entropy = -495.04709100 energy(sigma->0) = -495.04462694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) : 0.8016367E+02 (-0.7211645E+01) number of electron 674.0000015 magnetization 59.8278677 augmentation part 200.4827807 magnetization 50.2633951 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.647292 electrons x Angstroem Tr[quadrupol] -14385.104107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012257 eV added-field ion interaction -19.457043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57974E+01 rms(broyden)= 0.57971E+01 rms(prec ) = 0.77441E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7214 1.7531 0.6617 0.3501 0.1208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.18288161 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399562.86841636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.92582019 PAW double counting = 60750.55340676 -59130.03365738 entropy T*S EENTRO = -0.02713504 eigenvalues EBANDS = -2841.53331337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.87972528 eV energy without entropy = -414.85259024 energy(sigma->0) = -414.87068027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10278 total energy-change (2. order) : 0.3471970E+02 (-0.3790327E+01) number of electron 674.0000015 magnetization 57.8812217 augmentation part 200.1017267 magnetization 43.0081694 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -2.203763 electrons x Angstroem Tr[quadrupol] -14410.935447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.142078 eV added-field ion interaction -66.243254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37151E+01 rms(broyden)= 0.37149E+01 rms(prec ) = 0.50983E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7103 1.9057 0.5939 0.5939 0.3343 0.1238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.26684946 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -400195.34794347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.44038247 PAW double counting = 61503.25935850 -59877.70201739 entropy T*S EENTRO = -0.01540668 eigenvalues EBANDS = -2136.98193661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.16002540 eV energy without entropy = -380.14461872 energy(sigma->0) = -380.15488984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10331 total energy-change (2. order) :-0.2158040E+01 (-0.1974957E+01) number of electron 674.0000015 magnetization 56.4544526 augmentation part 200.4943715 magnetization 40.1615785 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.415566 electrons x Angstroem Tr[quadrupol] -14417.408177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005052 eV added-field ion interaction -13.731446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40954E+01 rms(broyden)= 0.40947E+01 rms(prec ) = 0.52336E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6693 2.1369 0.5819 0.4589 0.4589 0.1245 0.2551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.91568383 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -400302.33138102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.84844173 PAW double counting = 62115.52038896 -60493.29505501 entropy T*S EENTRO = -0.01115331 eigenvalues EBANDS = -2080.88567884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.31806533 eV energy without entropy = -382.30691202 energy(sigma->0) = -382.31434756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9949 total energy-change (2. order) : 0.9189602E+01 (-0.5829318E+00) number of electron 674.0000015 magnetization 55.4266723 augmentation part 200.6128903 magnetization 39.9340391 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.041634 electrons x Angstroem Tr[quadrupol] -14411.414878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction -1.624142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25984E+01 rms(broyden)= 0.25983E+01 rms(prec ) = 0.32076E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6537 2.0471 0.5681 0.5681 0.5021 0.5021 0.1243 0.2637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.02798910 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -400182.58374805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93487845 PAW double counting = 62713.58648848 -61098.32319578 entropy T*S EENTRO = -0.00973925 eigenvalues EBANDS = -2194.68182496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.12846370 eV energy without entropy = -373.11872445 energy(sigma->0) = -373.12521728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10152 total energy-change (2. order) : 0.9357468E+00 (-0.2930101E+00) number of electron 674.0000015 magnetization 54.5351343 augmentation part 200.9623867 magnetization 38.2680253 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.292017 electrons x Angstroem Tr[quadrupol] -14405.441037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002495 eV added-field ion interaction 14.005388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18975E+01 rms(broyden)= 0.18975E+01 rms(prec ) = 0.23671E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6302 2.0638 0.6731 0.6731 0.1243 0.4356 0.4356 0.3811 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.65507507 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -400036.09154016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05433329 PAW double counting = 62408.97695682 -60791.38217920 entropy T*S EENTRO = -0.00128513 eigenvalues EBANDS = -2357.32476594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.19271693 eV energy without entropy = -372.19143180 energy(sigma->0) = -372.19228855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) :-0.1763251E+01 (-0.1519384E+00) number of electron 674.0000015 magnetization 52.4658281 augmentation part 200.9764010 magnetization 37.0715976 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.384632 electrons x Angstroem Tr[quadrupol] -14401.288753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004328 eV added-field ion interaction 18.447255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12935E+01 rms(broyden)= 0.12934E+01 rms(prec ) = 0.13823E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6643 2.1228 0.9103 0.9103 0.5470 0.4376 0.4376 0.1243 0.2757 0.2130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.09510890 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399951.14675742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.12977697 PAW double counting = 62419.15510423 -60801.78109461 entropy T*S EENTRO = -0.01424050 eigenvalues EBANDS = -2445.31455359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.95596771 eV energy without entropy = -373.94172720 energy(sigma->0) = -373.95122087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10544 total energy-change (2. order) :-0.7482748E+01 (-0.1760554E+00) number of electron 674.0000015 magnetization 50.2425930 augmentation part 201.0310670 magnetization 35.2332760 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.511877 electrons x Angstroem Tr[quadrupol] -14395.516886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007665 eV added-field ion interaction 21.495581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17766E+01 rms(broyden)= 0.17765E+01 rms(prec ) = 0.21846E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6563 2.0019 0.9845 0.9845 0.5987 0.5987 0.4043 0.4043 0.1243 0.2508 0.2105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.14009786 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399849.29357788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.55287031 PAW double counting = 62568.88930180 -60952.83711612 entropy T*S EENTRO = -0.01387937 eigenvalues EBANDS = -2551.79710031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.43871539 eV energy without entropy = -381.42483601 energy(sigma->0) = -381.43408893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10629 total energy-change (2. order) :-0.2881516E+01 (-0.1715745E+00) number of electron 674.0000015 magnetization 47.8826148 augmentation part 200.5839596 magnetization 32.4898832 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.526989 electrons x Angstroem Tr[quadrupol] -14396.375052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008125 eV added-field ion interaction 14.268504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12970E+01 rms(broyden)= 0.12970E+01 rms(prec ) = 0.15870E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6842 1.7007 1.7007 0.9264 0.7112 0.7112 0.3887 0.3887 0.3999 0.1243 0.2777 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.91256150 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399901.36599121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.88079999 PAW double counting = 62485.82394053 -60866.85764488 entropy T*S EENTRO = -0.01714343 eigenvalues EBANDS = -2496.61744267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.32023185 eV energy without entropy = -384.30308842 energy(sigma->0) = -384.31451737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10988 total energy-change (2. order) :-0.4825723E+01 (-0.1835679E+00) number of electron 674.0000015 magnetization 45.6472024 augmentation part 200.1944161 magnetization 30.7418188 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.469271 electrons x Angstroem Tr[quadrupol] -14397.922051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006442 eV added-field ion interaction 11.305654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93117E+00 rms(broyden)= 0.93114E+00 rms(prec ) = 0.10330E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7022 1.9190 1.9190 0.9801 0.6755 0.6755 0.6879 0.3783 0.3783 0.1243 0.2685 0.2309 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.95139316 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399953.69643903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.38169820 PAW double counting = 62382.27451729 -60760.98514010 entropy T*S EENTRO = -0.00244895 eigenvalues EBANDS = -2444.99022397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.14595509 eV energy without entropy = -389.14350614 energy(sigma->0) = -389.14513877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10353 total energy-change (2. order) :-0.2516015E+01 (-0.7270113E-01) number of electron 674.0000015 magnetization 43.9376772 augmentation part 200.1981058 magnetization 29.5944373 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.597448 electrons x Angstroem Tr[quadrupol] -14397.093622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010442 eV added-field ion interaction 16.176220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68215E+00 rms(broyden)= 0.68213E+00 rms(prec ) = 0.75729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6992 2.0261 2.0261 0.9559 0.6763 0.6763 0.7086 0.4131 0.4131 0.1243 0.3602 0.2585 0.2585 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.81795918 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399935.89238335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.55781242 PAW double counting = 62404.82419561 -60784.20460188 entropy T*S EENTRO = -0.00399858 eigenvalues EBANDS = -2467.68164191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.66197020 eV energy without entropy = -391.65797162 energy(sigma->0) = -391.66063734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10576 total energy-change (2. order) :-0.2634963E+01 (-0.4913997E-01) number of electron 674.0000015 magnetization 41.9829907 augmentation part 200.3161914 magnetization 28.3476367 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.722969 electrons x Angstroem Tr[quadrupol] -14396.378329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015291 eV added-field ion interaction 34.674178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67011E+00 rms(broyden)= 0.67010E+00 rms(prec ) = 0.74723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7047 2.1481 2.1481 0.7208 0.7208 0.8062 0.8062 0.5942 0.4095 0.4095 0.1243 0.2883 0.2733 0.2233 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.31106841 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399896.76470415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.50192629 PAW double counting = 62373.54172326 -60753.39554294 entropy T*S EENTRO = -0.00859150 eigenvalues EBANDS = -2525.40350081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.29693313 eV energy without entropy = -394.28834163 energy(sigma->0) = -394.29406930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11093 total energy-change (2. order) :-0.2368891E+01 (-0.5185967E-01) number of electron 674.0000015 magnetization 39.1541516 augmentation part 200.4248434 magnetization 26.3946922 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.829057 electrons x Angstroem Tr[quadrupol] -14395.341151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020108 eV added-field ion interaction 42.235852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61565E+00 rms(broyden)= 0.61564E+00 rms(prec ) = 0.66629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7185 2.2212 2.2212 1.0193 1.0193 0.7219 0.7219 0.5225 0.5225 0.3859 0.3859 0.1243 0.2651 0.2436 0.2120 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.86792591 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399861.53320244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.79458230 PAW double counting = 62291.69415207 -60671.37243580 entropy T*S EENTRO = -0.01702338 eigenvalues EBANDS = -2569.02051088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.66582390 eV energy without entropy = -396.64880052 energy(sigma->0) = -396.66014944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11683 total energy-change (2. order) :-0.2848324E+01 (-0.8033646E-01) number of electron 674.0000015 magnetization 35.9186865 augmentation part 200.4760243 magnetization 24.3572764 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.946914 electrons x Angstroem Tr[quadrupol] -14394.408350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026231 eV added-field ion interaction 51.065209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60437E+00 rms(broyden)= 0.60436E+00 rms(prec ) = 0.64501E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7526 2.2928 2.2928 1.3206 1.3206 0.6866 0.6866 0.6404 0.6404 0.3913 0.3913 0.1243 0.3451 0.2571 0.2571 0.1922 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.69115924 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399830.00676765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.87718063 PAW double counting = 62204.81558218 -60584.18186078 entropy T*S EENTRO = -0.01735717 eigenvalues EBANDS = -2610.61277279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.51414803 eV energy without entropy = -399.49679086 energy(sigma->0) = -399.50836231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11780 total energy-change (2. order) :-0.2895478E+01 (-0.7982287E-01) number of electron 674.0000015 magnetization 30.6158509 augmentation part 200.4034028 magnetization 20.1430891 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.999981 electrons x Angstroem Tr[quadrupol] -14393.622479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029254 eV added-field ion interaction 50.943470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63994E+00 rms(broyden)= 0.63993E+00 rms(prec ) = 0.71246E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8475 3.7594 2.2899 1.4901 1.4901 0.6991 0.6991 0.6585 0.6585 0.5473 0.3920 0.3920 0.1243 0.3030 0.2612 0.2481 0.1917 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.56639805 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399815.44664299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.80210753 PAW double counting = 62163.78805525 -60543.05507283 entropy T*S EENTRO = -0.01555358 eigenvalues EBANDS = -2625.96960604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.40962629 eV energy without entropy = -402.39407271 energy(sigma->0) = -402.40444176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12903 total energy-change (2. order) :-0.4200260E+01 (-0.1713499E+00) number of electron 674.0000015 magnetization 25.0234113 augmentation part 200.2195023 magnetization 16.8384787 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.962162 electrons x Angstroem Tr[quadrupol] -14393.264861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027083 eV added-field ion interaction 40.404640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72883E+00 rms(broyden)= 0.72882E+00 rms(prec ) = 0.82517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9059 5.0906 2.4232 1.5327 1.5327 0.7113 0.7113 0.6613 0.6613 0.6221 0.3880 0.3880 0.1243 0.3328 0.2600 0.2383 0.2383 0.1915 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.02973876 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399815.24617168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.73636799 PAW double counting = 62065.73017216 -60444.49772774 entropy T*S EENTRO = -0.02936692 eigenvalues EBANDS = -2617.25358730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.60988642 eV energy without entropy = -406.58051950 energy(sigma->0) = -406.60009745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12808 total energy-change (2. order) :-0.3124429E+01 (-0.1462206E+00) number of electron 674.0000015 magnetization 23.6031276 augmentation part 200.0896413 magnetization 17.9613236 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.866095 electrons x Angstroem Tr[quadrupol] -14393.917999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021945 eV added-field ion interaction 31.202283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65704E+00 rms(broyden)= 0.65703E+00 rms(prec ) = 0.71009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8691 5.2027 2.4414 1.5426 1.5426 0.7124 0.7124 0.6663 0.6663 0.6109 0.3879 0.3879 0.3335 0.1243 0.2606 0.2380 0.2312 0.1912 0.1967 0.0648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.83251989 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399824.92703104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.28090074 PAW double counting = 61927.80967354 -60305.78640906 entropy T*S EENTRO = -0.02671780 eigenvalues EBANDS = -2599.83793984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.73431525 eV energy without entropy = -409.70759745 energy(sigma->0) = -409.72540932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10658 total energy-change (2. order) :-0.8356694E+00 (-0.1101999E-01) number of electron 674.0000015 magnetization 24.2053720 augmentation part 200.0481640 magnetization 19.2364777 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.816196 electrons x Angstroem Tr[quadrupol] -14394.258965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019489 eV added-field ion interaction 26.969375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61793E+00 rms(broyden)= 0.61793E+00 rms(prec ) = 0.66128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8459 5.1762 2.4218 1.5274 1.5274 0.7121 0.7121 0.6617 0.6617 0.6296 0.3159 0.3873 0.3873 0.3469 0.1243 0.2613 0.2488 0.2488 0.1982 0.1907 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.60206781 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399830.95794648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.57558433 PAW double counting = 61896.42277773 -60274.20635572 entropy T*S EENTRO = -0.02222940 eigenvalues EBANDS = -2589.90457129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.56998470 eV energy without entropy = -410.54775530 energy(sigma->0) = -410.56257490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10340 total energy-change (2. order) : 0.2779339E+00 (-0.1872672E-02) number of electron 674.0000015 magnetization 25.0334514 augmentation part 200.0622104 magnetization 19.7521107 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.843066 electrons x Angstroem Tr[quadrupol] -14393.996269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020793 eV added-field ion interaction 27.857241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61648E+00 rms(broyden)= 0.61648E+00 rms(prec ) = 0.65908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8478 5.0974 2.4085 1.5122 1.5122 0.9971 0.7133 0.7133 0.6646 0.6646 0.6106 0.3847 0.3847 0.1243 0.3571 0.2919 0.2919 0.2619 0.2423 0.2042 0.1919 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.48862975 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399827.32847101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.80686021 PAW double counting = 61905.26847497 -60283.09784045 entropy T*S EENTRO = -0.02534400 eigenvalues EBANDS = -2594.32504854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.29205077 eV energy without entropy = -410.26670676 energy(sigma->0) = -410.28360277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10372 total energy-change (2. order) : 0.3419631E+00 (-0.1631678E-02) number of electron 674.0000015 magnetization 27.5684161 augmentation part 200.0783646 magnetization 21.8281675 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.902149 electrons x Angstroem Tr[quadrupol] -14395.621135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023810 eV added-field ion interaction 67.492774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59197E+00 rms(broyden)= 0.59197E+00 rms(prec ) = 0.62515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8921 4.9414 2.4283 2.3592 1.4957 1.4957 0.7160 0.7160 0.6948 0.6948 0.5434 0.4863 0.4863 0.3924 0.3924 0.1243 0.3290 0.2563 0.2563 0.2492 0.2019 0.1917 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.12114600 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399822.18603913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.10291566 PAW double counting = 61912.28613639 -60290.11920698 entropy T*S EENTRO = -0.02961886 eigenvalues EBANDS = -2639.04610906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.95008766 eV energy without entropy = -409.92046879 energy(sigma->0) = -409.94021470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12453 total energy-change (2. order) : 0.6524514E+00 (-0.9159045E-02) number of electron 674.0000015 magnetization 31.9131360 augmentation part 200.1105314 magnetization 24.7537590 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.954953 electrons x Angstroem Tr[quadrupol] -14393.608882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026679 eV added-field ion interaction 51.498779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64500E+00 rms(broyden)= 0.64500E+00 rms(prec ) = 0.71273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9737 5.0341 4.5054 2.3695 1.4728 1.4728 0.7190 0.7190 0.6789 0.6789 0.6723 0.6723 0.5828 0.3888 0.3888 0.1243 0.3312 0.2681 0.2681 0.2468 0.2340 0.1917 0.2025 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.12428286 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399807.60168384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.78296204 PAW double counting = 61947.37371811 -60325.37233999 entropy T*S EENTRO = -0.03126385 eigenvalues EBANDS = -2637.49399991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.29763627 eV energy without entropy = -409.26637241 energy(sigma->0) = -409.28721498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14211 total energy-change (2. order) : 0.9818453E+00 (-0.1680455E-01) number of electron 674.0000015 magnetization 36.8739951 augmentation part 200.1364442 magnetization 27.4850775 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.028092 electrons x Angstroem Tr[quadrupol] -14391.622018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030922 eV added-field ion interaction 43.173284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70173E+00 rms(broyden)= 0.70172E+00 rms(prec ) = 0.78766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0307 6.3118 5.1199 2.4410 1.4491 1.4491 0.8034 0.8034 0.7114 0.7114 0.6280 0.6280 0.6115 0.3873 0.3873 0.1243 0.3505 0.3132 0.2652 0.2480 0.2480 0.2028 0.1917 0.1751 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.79454422 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399791.00551036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.10626684 PAW double counting = 61990.41642416 -60368.51286774 entropy T*S EENTRO = -0.01324253 eigenvalues EBANDS = -2646.02209389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.31579098 eV energy without entropy = -408.30254845 energy(sigma->0) = -408.31137680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14490 total energy-change (2. order) : 0.7831724E+00 (-0.1966506E-01) number of electron 674.0000015 magnetization 27.2820039 augmentation part 200.1168595 magnetization 16.8788455 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 1.126042 electrons x Angstroem Tr[quadrupol] -14390.064455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037094 eV added-field ion interaction 40.567219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76305E+00 rms(broyden)= 0.76304E+00 rms(prec ) = 0.78693E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9309 6.2830 2.3086 1.8632 1.8632 1.4387 1.4387 0.8440 0.8440 0.7123 0.7123 0.7085 0.5811 0.5811 0.3875 0.3875 0.3625 0.1243 0.3167 0.2619 0.2500 0.2500 0.2024 0.1916 0.1857 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.18230637 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399776.66244472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.34517633 PAW double counting = 62000.92379585 -60378.80467550 entropy T*S EENTRO = 0.00141618 eigenvalues EBANDS = -2658.43888144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.53261860 eV energy without entropy = -407.53403478 energy(sigma->0) = -407.53309066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15323 total energy-change (2. order) :-0.3593984E+01 (-0.5963701E-01) number of electron 674.0000015 magnetization 18.4429187 augmentation part 200.0397895 magnetization 10.8852997 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.842766 electrons x Angstroem Tr[quadrupol] -14393.713207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020778 eV added-field ion interaction 27.847309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54025E+00 rms(broyden)= 0.54024E+00 rms(prec ) = 0.56365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0761 9.1771 2.3748 2.3748 2.2815 1.4464 1.4464 1.0264 1.0264 0.7092 0.7092 0.5891 0.5891 0.5831 0.5831 0.3881 0.3881 0.1243 0.3380 0.3073 0.2588 0.2588 0.2466 0.2022 0.1916 0.1853 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.47871251 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399829.37930978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.45068245 PAW double counting = 61935.18764114 -60312.94378676 entropy T*S EENTRO = -0.02623358 eigenvalues EBANDS = -2592.81499657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.12660227 eV energy without entropy = -411.10036869 energy(sigma->0) = -411.11785774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15985 total energy-change (2. order) :-0.2211128E+01 (-0.7247501E-01) number of electron 674.0000015 magnetization 10.4058942 augmentation part 199.9558371 magnetization 6.7152397 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.588504 electrons x Angstroem Tr[quadrupol] -14399.035401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010132 eV added-field ion interaction 42.272047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63335E+00 rms(broyden)= 0.63332E+00 rms(prec ) = 0.66703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1514 11.5375 2.5543 2.5543 2.2271 1.4829 1.4829 1.0738 1.0738 0.7094 0.7094 0.6340 0.6340 0.5336 0.5336 0.3883 0.3883 0.1243 0.3288 0.3288 0.2687 0.2687 0.2499 0.2499 0.2023 0.1917 0.1732 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.91409686 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399885.29845470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42664760 PAW double counting = 61858.59122503 -60236.09462046 entropy T*S EENTRO = -0.01452223 eigenvalues EBANDS = -2551.78279094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.33773051 eV energy without entropy = -413.32320829 energy(sigma->0) = -413.33288977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15130 total energy-change (2. order) :-0.1071868E+01 (-0.3450128E-01) number of electron 674.0000015 magnetization 4.7458691 augmentation part 199.9408707 magnetization 3.0919344 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.338261 electrons x Angstroem Tr[quadrupol] -14402.067231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003347 eV added-field ion interaction 29.343407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48960E+00 rms(broyden)= 0.48959E+00 rms(prec ) = 0.53183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1858 13.4225 2.5137 2.5137 2.1824 1.5167 1.5167 1.0896 1.0896 0.7095 0.7095 0.6369 0.6369 0.5296 0.5296 0.3884 0.3884 0.1243 0.3290 0.3290 0.2771 0.2771 0.2518 0.2518 0.2366 0.2022 0.1916 0.1848 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.99224157 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399925.54619831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32871253 PAW double counting = 61820.39257789 -60198.04304400 entropy T*S EENTRO = 0.01230319 eigenvalues EBANDS = -2498.46687930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.40959812 eV energy without entropy = -414.42190131 energy(sigma->0) = -414.41369918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13779 total energy-change (2. order) :-0.6311373E+00 (-0.1620514E-01) number of electron 674.0000015 magnetization 2.6030169 augmentation part 199.9545383 magnetization 1.7819896 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.094505 electrons x Angstroem Tr[quadrupol] -14403.545241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000261 eV added-field ion interaction 4.532525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35293E+00 rms(broyden)= 0.35293E+00 rms(prec ) = 0.37861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1767 14.0837 2.4642 2.4642 2.1548 1.5379 1.5379 1.0939 1.0939 0.7093 0.7093 0.6318 0.6318 0.5570 0.5570 0.3892 0.3892 0.3246 0.3246 0.1243 0.3385 0.3105 0.2594 0.2594 0.2450 0.2023 0.1915 0.1887 0.1731 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.18444600 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399952.35225066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64599120 PAW double counting = 61800.44179090 -60178.29157805 entropy T*S EENTRO = 0.00958170 eigenvalues EBANDS = -2446.59940484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04073544 eV energy without entropy = -415.05031714 energy(sigma->0) = -415.04392934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11397 total energy-change (2. order) :-0.1183061E+00 (-0.3148767E-02) number of electron 674.0000015 magnetization 3.5118483 augmentation part 199.9618900 magnetization 3.1839332 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.012772 electrons x Angstroem Tr[quadrupol] -14404.578584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.345816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34972E+00 rms(broyden)= 0.34972E+00 rms(prec ) = 0.38201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1771 14.0636 2.5921 2.5921 2.0395 1.5770 1.5770 1.0486 1.0486 0.7340 0.7340 0.7051 0.7051 0.5836 0.5836 0.5942 0.5942 0.3882 0.3882 0.1243 0.3310 0.3310 0.2911 0.2582 0.2582 0.2475 0.2023 0.1916 0.1849 0.1729 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.30636083 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399964.71418463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51475362 PAW double counting = 61805.84442396 -60183.87722381 entropy T*S EENTRO = 0.00790183 eigenvalues EBANDS = -2429.16176168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15904157 eV energy without entropy = -415.16694340 energy(sigma->0) = -415.16167551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10946 total energy-change (2. order) :-0.3279699E+00 (-0.2334625E-02) number of electron 674.0000015 magnetization 4.1770264 augmentation part 199.9758176 magnetization 3.7527274 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.008016 electrons x Angstroem Tr[quadrupol] -14404.595839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.145285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33627E+00 rms(broyden)= 0.33627E+00 rms(prec ) = 0.40401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2532 16.2276 2.6432 2.6432 1.9960 1.9960 1.4777 1.2099 1.2099 0.8831 0.8831 0.7105 0.7105 0.6101 0.6101 0.5193 0.4844 0.4844 0.3874 0.3874 0.3811 0.1243 0.3100 0.2786 0.2580 0.2580 0.2464 0.2023 0.1916 0.1848 0.1731 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50689549 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399961.47299056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13964047 PAW double counting = 61857.45492559 -60235.91333216 entropy T*S EENTRO = 0.00687946 eigenvalues EBANDS = -2432.12971807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48701147 eV energy without entropy = -415.49389093 energy(sigma->0) = -415.48930462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12211 total energy-change (2. order) :-0.4093211E+00 (-0.5908536E-02) number of electron 674.0000015 magnetization 2.5605509 augmentation part 200.0162191 magnetization 2.0329947 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.000757 electrons x Angstroem Tr[quadrupol] -14404.755751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.040845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31061E+00 rms(broyden)= 0.31060E+00 rms(prec ) = 0.38835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3048 18.5999 2.4135 2.4135 2.2298 2.2298 1.4228 1.3030 1.3030 0.8455 0.8455 0.7092 0.7092 0.6478 0.6478 0.6169 0.4698 0.4698 0.3873 0.3873 0.4069 0.1243 0.3182 0.3130 0.2583 0.2583 0.2585 0.2466 0.2023 0.1916 0.1848 0.1731 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69302649 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399953.11836207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53135226 PAW double counting = 61917.87136229 -60296.99475877 entropy T*S EENTRO = 0.00263422 eigenvalues EBANDS = -2439.80227525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89633252 eV energy without entropy = -415.89896673 energy(sigma->0) = -415.89721059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11221 total energy-change (2. order) :-0.3871894E-01 (-0.2595222E-02) number of electron 674.0000015 magnetization 1.6098816 augmentation part 200.0375325 magnetization 1.3969318 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.100505 electrons x Angstroem Tr[quadrupol] -14405.294326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction -3.320967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21173E+00 rms(broyden)= 0.21173E+00 rms(prec ) = 0.24376E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 20.4959 2.2801 2.2801 2.3410 2.3410 1.5105 1.3495 1.3495 0.8500 0.8500 0.7096 0.7096 0.7166 0.7166 0.6121 0.4820 0.4820 0.4854 0.3878 0.3878 0.1243 0.3446 0.3214 0.2882 0.2581 0.2581 0.2470 0.2257 0.2023 0.1916 0.1849 0.1731 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.33091904 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399952.63245136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30914567 PAW double counting = 61912.28205411 -60291.58747402 entropy T*S EENTRO = 0.00478821 eigenvalues EBANDS = -2436.56272143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93505146 eV energy without entropy = -415.93983967 energy(sigma->0) = -415.93664753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10525 total energy-change (2. order) :-0.2200122E+00 (-0.1097866E-02) number of electron 674.0000015 magnetization 1.4361502 augmentation part 200.0511881 magnetization 1.3760440 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.129203 electrons x Angstroem Tr[quadrupol] -14405.442445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000488 eV added-field ion interaction -2.727251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17728E+00 rms(broyden)= 0.17727E+00 rms(prec ) = 0.19744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3442 21.3308 2.2480 2.2480 2.3695 2.3695 1.5908 1.3761 1.3761 0.9260 0.9260 0.7107 0.7107 0.7050 0.7050 0.5473 0.5473 0.4951 0.4951 0.3879 0.3879 0.3545 0.3545 0.1243 0.3012 0.2584 0.2584 0.2574 0.2455 0.2023 0.1916 0.1849 0.1678 0.1730 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.92444270 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399949.52114655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01305108 PAW double counting = 61899.21742645 -60278.50943785 entropy T*S EENTRO = 0.00440936 eigenvalues EBANDS = -2440.20449715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15506364 eV energy without entropy = -416.15947300 energy(sigma->0) = -416.15653343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10242 total energy-change (2. order) :-0.1322389E+00 (-0.4785968E-03) number of electron 674.0000015 magnetization 1.5786371 augmentation part 200.0567540 magnetization 1.5213436 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.106519 electrons x Angstroem Tr[quadrupol] -14405.187449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000332 eV added-field ion interaction -5.108727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14773E+00 rms(broyden)= 0.14773E+00 rms(prec ) = 0.16720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3403 21.5827 2.2314 2.2314 2.3923 2.3923 1.6060 1.4327 1.4327 0.9793 0.9793 0.7116 0.7116 0.7266 0.7266 0.6139 0.6139 0.5896 0.4929 0.4929 0.3875 0.3875 0.3634 0.1243 0.3142 0.2993 0.2583 0.2583 0.2473 0.2446 0.2023 0.1916 0.1848 0.1731 0.1685 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.54312268 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399943.54563639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83491128 PAW double counting = 61896.21378829 -60275.49289492 entropy T*S EENTRO = 0.00421146 eigenvalues EBANDS = -2443.76549321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28730249 eV energy without entropy = -416.29151395 energy(sigma->0) = -416.28870631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10550 total energy-change (2. order) :-0.1363742E+00 (-0.4736209E-03) number of electron 674.0000015 magnetization 1.4802609 augmentation part 200.0689981 magnetization 1.3762982 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.068982 electrons x Angstroem Tr[quadrupol] -14404.753229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction -4.337536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13285E+00 rms(broyden)= 0.13285E+00 rms(prec ) = 0.15294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3373 21.8505 2.4587 2.4587 2.2131 2.2131 1.7088 1.4368 1.4368 1.0431 1.0431 0.8215 0.8215 0.7104 0.7104 0.6624 0.6624 0.6074 0.4899 0.4899 0.3876 0.3876 0.3741 0.1243 0.3304 0.3136 0.2953 0.2582 0.2582 0.2479 0.2431 0.2023 0.1916 0.1849 0.1731 0.1680 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.31450674 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399931.70841006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63429560 PAW double counting = 61901.51185777 -60280.85412394 entropy T*S EENTRO = 0.00371869 eigenvalues EBANDS = -2456.24620982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42367669 eV energy without entropy = -416.42739538 energy(sigma->0) = -416.42491625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11245 total energy-change (2. order) :-0.1315734E+00 (-0.6897996E-03) number of electron 674.0000015 magnetization 1.4585906 augmentation part 200.0906932 magnetization 1.3510421 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.034585 electrons x Angstroem Tr[quadrupol] -14404.138533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -2.277830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10516E+00 rms(broyden)= 0.10516E+00 rms(prec ) = 0.12019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3368 21.9960 2.5850 2.5850 2.2128 2.2128 1.8476 1.4858 1.4858 1.0867 1.0867 0.8998 0.8998 0.7098 0.7098 0.6586 0.6586 0.5808 0.4937 0.4937 0.4997 0.3877 0.3877 0.1243 0.3571 0.3337 0.3050 0.2853 0.2583 0.2583 0.2469 0.2419 0.2023 0.1916 0.1848 0.1731 0.1681 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.37431658 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399912.31784462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39913489 PAW double counting = 61904.00122698 -60283.41338644 entropy T*S EENTRO = 0.00329815 eigenvalues EBANDS = -2477.52268397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55525012 eV energy without entropy = -416.55854826 energy(sigma->0) = -416.55634950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11013 total energy-change (2. order) :-0.1324796E+00 (-0.4972728E-03) number of electron 674.0000015 magnetization 1.6198273 augmentation part 200.1106212 magnetization 1.4955144 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.005907 electrons x Angstroem Tr[quadrupol] -14403.456755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.389047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85542E-01 rms(broyden)= 0.85541E-01 rms(prec ) = 0.97935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 22.0213 2.8153 2.8153 2.2178 2.2178 1.9516 1.6085 1.6085 1.1052 1.1052 0.9546 0.9546 0.7101 0.7101 0.6610 0.6610 0.5978 0.5978 0.5110 0.5110 0.3876 0.3876 0.4454 0.3598 0.1243 0.3124 0.2993 0.2772 0.2584 0.2584 0.2471 0.2413 0.2023 0.1916 0.1849 0.1731 0.1681 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04122767 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399892.21788005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18023288 PAW double counting = 61907.14498871 -60286.60569016 entropy T*S EENTRO = 0.00315860 eigenvalues EBANDS = -2500.15445565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68772968 eV energy without entropy = -416.69088829 energy(sigma->0) = -416.68878255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12358 total energy-change (2. order) :-0.1777583E+00 (-0.1164081E-02) number of electron 674.0000015 magnetization 1.5171928 augmentation part 200.1393486 magnetization 1.3149565 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.095113 electrons x Angstroem Tr[quadrupol] -14402.033084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000265 eV added-field ion interaction 5.696806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58736E-01 rms(broyden)= 0.58733E-01 rms(prec ) = 0.65441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3619 22.1232 3.4105 2.9862 2.2281 2.2281 1.9316 1.9316 1.5846 1.2401 1.2401 0.9236 0.9236 0.7102 0.7102 0.7202 0.7202 0.6675 0.6675 0.5743 0.5020 0.5020 0.3876 0.3876 0.1243 0.3632 0.3491 0.3151 0.2983 0.2720 0.2583 0.2583 0.2471 0.2412 0.2023 0.1916 0.1849 0.1731 0.1681 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.34872344 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399854.79295527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87468413 PAW double counting = 61915.77910961 -60295.31089206 entropy T*S EENTRO = 0.00286241 eigenvalues EBANDS = -2542.68770854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86548796 eV energy without entropy = -416.86835037 energy(sigma->0) = -416.86644210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12207 total energy-change (2. order) :-0.1158065E+00 (-0.9552502E-03) number of electron 674.0000015 magnetization 1.2158678 augmentation part 200.1617728 magnetization 0.9858998 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.185757 electrons x Angstroem Tr[quadrupol] -14400.548377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001009 eV added-field ion interaction 8.909055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51654E-01 rms(broyden)= 0.51651E-01 rms(prec ) = 0.58024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 22.3040 4.5586 2.7397 2.2369 2.2369 2.1777 2.1777 1.2949 1.2949 1.3160 0.9184 0.9184 0.7102 0.7102 0.7773 0.7773 0.6642 0.6642 0.5715 0.5028 0.5028 0.3876 0.3876 0.4194 0.1243 0.3631 0.3264 0.3138 0.2967 0.2680 0.2583 0.2583 0.2470 0.2411 0.2023 0.1916 0.1849 0.1731 0.1681 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.56022701 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399820.68361474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66875621 PAW double counting = 61922.23908853 -60301.81744929 entropy T*S EENTRO = 0.00286880 eigenvalues EBANDS = -2579.87185928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98129444 eV energy without entropy = -416.98416324 energy(sigma->0) = -416.98225071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11645 total energy-change (2. order) :-0.3857373E-01 (-0.6345120E-03) number of electron 674.0000015 magnetization 0.7593702 augmentation part 200.1775742 magnetization 0.5538438 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.249619 electrons x Angstroem Tr[quadrupol] -14399.363293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001823 eV added-field ion interaction 9.737642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39868E-01 rms(broyden)= 0.39865E-01 rms(prec ) = 0.43602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4139 22.5991 6.0432 2.6098 2.4213 2.4213 2.2421 2.2421 1.3709 1.3709 1.0998 1.0998 0.9103 0.9103 0.7101 0.7101 0.7380 0.6643 0.6643 0.6366 0.6366 0.5033 0.5033 0.3876 0.3876 0.1243 0.3712 0.3537 0.3178 0.2988 0.2777 0.2577 0.2577 0.2554 0.2469 0.2409 0.2023 0.1916 0.1849 0.1731 0.1681 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.38800096 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399795.79621510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57171263 PAW double counting = 61927.75680596 -60307.38973814 entropy T*S EENTRO = 0.00281429 eigenvalues EBANDS = -2605.47393709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01986818 eV energy without entropy = -417.02268246 energy(sigma->0) = -417.02080627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11906 total energy-change (2. order) :-0.5287336E-01 (-0.7683217E-03) number of electron 674.0000015 magnetization 0.3542147 augmentation part 200.1892941 magnetization 0.2147506 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.297574 electrons x Angstroem Tr[quadrupol] -14398.155139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002591 eV added-field ion interaction 8.056970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40490E-01 rms(broyden)= 0.40488E-01 rms(prec ) = 0.43460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 22.8442 6.9919 2.5501 2.5501 2.4650 2.2427 2.2427 1.4249 1.4249 1.1616 1.1616 0.9114 0.9114 0.7102 0.7102 0.7615 0.6612 0.6612 0.6688 0.6688 0.5010 0.5010 0.3876 0.3876 0.4238 0.1243 0.3567 0.3567 0.3131 0.2974 0.2741 0.2584 0.2584 0.2466 0.2409 0.2449 0.2023 0.1916 0.1849 0.1731 0.1681 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.70656156 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399773.19819630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47623403 PAW double counting = 61932.58741208 -60312.27225793 entropy T*S EENTRO = 0.00233471 eigenvalues EBANDS = -2626.29551800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07274153 eV energy without entropy = -417.07507624 energy(sigma->0) = -417.07351977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11395 total energy-change (2. order) :-0.4499817E-01 (-0.4774680E-03) number of electron 674.0000015 magnetization 0.0309954 augmentation part 200.1899346 magnetization -0.0302292 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.305784 electrons x Angstroem Tr[quadrupol] -14398.230841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002735 eV added-field ion interaction 21.052012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36213E-01 rms(broyden)= 0.36213E-01 rms(prec ) = 0.41818E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4363 23.1226 7.5726 2.5922 2.5922 2.2420 2.2420 2.3528 1.4595 1.4595 1.2401 1.2401 0.9238 0.9238 0.7102 0.7102 0.8087 0.7298 0.7298 0.6537 0.6537 0.6098 0.5026 0.5026 0.3876 0.3876 0.3853 0.3622 0.1243 0.3180 0.3180 0.3008 0.2726 0.2583 0.2583 0.2471 0.2425 0.2405 0.2023 0.1916 0.1849 0.1731 0.1681 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.70145893 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399762.32141583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42178424 PAW double counting = 61934.38701905 -60314.07634929 entropy T*S EENTRO = 0.00219155 eigenvalues EBANDS = -2650.15311667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11773970 eV energy without entropy = -417.11993125 energy(sigma->0) = -417.11847022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11123 total energy-change (2. order) :-0.5176281E-01 (-0.2899072E-03) number of electron 674.0000015 magnetization -0.1389838 augmentation part 200.1827349 magnetization -0.1231458 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.305854 electrons x Angstroem Tr[quadrupol] -14397.832402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002737 eV added-field ion interaction 14.669016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23325E-01 rms(broyden)= 0.23324E-01 rms(prec ) = 0.25265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 23.2517 8.1678 2.6425 2.6425 2.2415 2.2415 1.9050 1.9050 1.6320 1.3551 1.3551 0.9246 0.9246 0.9314 0.9314 0.7102 0.7102 0.6553 0.6553 0.6162 0.6162 0.5640 0.5032 0.5032 0.3876 0.3876 0.1243 0.3613 0.3613 0.3216 0.3108 0.2964 0.2726 0.2583 0.2583 0.2470 0.2418 0.2402 0.2023 0.1916 0.1849 0.1731 0.1681 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.31846089 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399761.29320656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38009871 PAW double counting = 61935.31146658 -60314.98674894 entropy T*S EENTRO = 0.00225964 eigenvalues EBANDS = -2644.82252116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16950251 eV energy without entropy = -417.17176215 energy(sigma->0) = -417.17025573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11399 total energy-change (2. order) :-0.5629724E-01 (-0.2485497E-03) number of electron 674.0000015 magnetization -0.1431692 augmentation part 200.1754235 magnetization -0.0844501 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.295982 electrons x Angstroem Tr[quadrupol] -14397.556490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002563 eV added-field ion interaction 10.663150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20937E-01 rms(broyden)= 0.20936E-01 rms(prec ) = 0.22429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4719 23.3025 7.6548 2.2121 2.2121 2.6071 2.3490 1.9665 1.9665 1.2138 1.2138 0.8826 0.8826 0.6768 0.6768 0.7432 0.7432 0.5519 0.5519 0.5912 0.5912 0.4983 0.1389 0.3805 0.3805 0.3487 0.1655 0.1681 0.1733 0.1856 0.1966 0.2069 0.3211 0.2999 0.2999 0.2606 0.2606 0.2719 0.2472 0.2418 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.31276929 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399760.48369292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33057088 PAW double counting = 61935.96031580 -60315.62612109 entropy T*S EENTRO = 0.00214705 eigenvalues EBANDS = -2641.64247707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22579975 eV energy without entropy = -417.22794680 energy(sigma->0) = -417.22651543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11290 total energy-change (2. order) :-0.2916035E-01 (-0.1579848E-03) number of electron 674.0000015 magnetization -0.0848143 augmentation part 200.1656191 magnetization -0.0240760 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.271602 electrons x Angstroem Tr[quadrupol] -14398.193582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002158 eV added-field ion interaction 20.319429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14406E-01 rms(broyden)= 0.14404E-01 rms(prec ) = 0.15657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4811 23.2245 8.7544 2.2111 2.2111 2.7312 2.2347 2.2347 1.5977 1.3549 1.3549 0.8838 0.8838 0.9131 0.6997 0.6997 0.7179 0.5499 0.5499 0.5846 0.5846 0.5030 0.5030 0.3726 0.3726 0.1400 0.3398 0.1655 0.1681 0.1734 0.1855 0.1965 0.2066 0.3116 0.2999 0.2893 0.2615 0.2615 0.2713 0.2472 0.2417 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.96945297 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399766.27156567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33463043 PAW double counting = 61927.72806055 -60307.31256262 entropy T*S EENTRO = 0.00231138 eigenvalues EBANDS = -2645.62597546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25496010 eV energy without entropy = -417.25727148 energy(sigma->0) = -417.25573056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11123 total energy-change (2. order) :-0.3798103E-01 (-0.8948668E-04) number of electron 674.0000015 magnetization -0.0639340 augmentation part 200.1611977 magnetization -0.0216110 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.261823 electrons x Angstroem Tr[quadrupol] -14398.299563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002005 eV added-field ion interaction 23.493703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15712E-01 rms(broyden)= 0.15711E-01 rms(prec ) = 0.21399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4836 23.2500 9.4821 2.2091 2.2091 2.7765 2.3512 2.3512 1.5398 1.5398 1.1344 1.1344 0.8688 0.8688 0.7170 0.7170 0.6842 0.6842 0.5442 0.5442 0.5519 0.5519 0.5180 0.1401 0.3915 0.3798 0.3602 0.1655 0.1734 0.1681 0.1855 0.1965 0.2066 0.3116 0.3116 0.2981 0.2611 0.2611 0.2755 0.2699 0.2472 0.2417 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.14387937 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399765.89386368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30152826 PAW double counting = 61927.26079597 -60306.83183367 entropy T*S EENTRO = 0.00229810 eigenvalues EBANDS = -2649.19643380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29294113 eV energy without entropy = -417.29523923 energy(sigma->0) = -417.29370717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10681 total energy-change (2. order) :-0.3408810E-01 (-0.3839362E-04) number of electron 674.0000015 magnetization -0.0585130 augmentation part 200.1597606 magnetization -0.0286179 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.254842 electrons x Angstroem Tr[quadrupol] -14398.337300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001900 eV added-field ion interaction 24.388014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16304E-01 rms(broyden)= 0.16304E-01 rms(prec ) = 0.23217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4900 23.3224 10.1366 2.8100 2.2066 2.2066 2.4259 2.4259 1.5997 1.5997 1.1513 1.1513 0.8638 0.8638 0.7040 0.7040 0.7470 0.7470 0.5532 0.5532 0.6154 0.6154 0.5148 0.5148 0.1400 0.3795 0.3752 0.3394 0.3276 0.1655 0.1681 0.1734 0.1855 0.1964 0.2067 0.3033 0.2972 0.2606 0.2606 0.2726 0.2576 0.2471 0.2417 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.03829639 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399765.88976528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26893870 PAW double counting = 61926.30871104 -60305.87293991 entropy T*S EENTRO = 0.00233741 eigenvalues EBANDS = -2650.10329591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32702923 eV energy without entropy = -417.32936664 energy(sigma->0) = -417.32780837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10671 total energy-change (2. order) :-0.3169184E-01 (-0.2665506E-04) number of electron 674.0000015 magnetization -0.0617289 augmentation part 200.1606341 magnetization -0.0394918 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.248560 electrons x Angstroem Tr[quadrupol] -14398.367965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001807 eV added-field ion interaction 24.528408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13536E-01 rms(broyden)= 0.13536E-01 rms(prec ) = 0.18761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 23.3412 10.7682 2.2054 2.2054 2.8777 2.5263 2.5263 1.7176 1.7176 1.2214 1.2214 0.8692 0.8692 0.8703 0.8703 0.7074 0.7074 0.5500 0.5500 0.6377 0.5568 0.5568 0.5369 0.4335 0.1401 0.3719 0.3719 0.3380 0.1655 0.1681 0.1734 0.1856 0.1964 0.2065 0.3171 0.3007 0.2955 0.2618 0.2618 0.2721 0.2400 0.2415 0.2474 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.17878201 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399766.25318843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23642759 PAW double counting = 61925.14319470 -60304.70833760 entropy T*S EENTRO = 0.00235472 eigenvalues EBANDS = -2649.87864239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35872107 eV energy without entropy = -417.36107580 energy(sigma->0) = -417.35950598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2380540E-01 (-0.2969925E-04) number of electron 674.0000015 magnetization -0.0209534 augmentation part 200.1618174 magnetization -0.0024559 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.240435 electrons x Angstroem Tr[quadrupol] -14398.009518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001691 eV added-field ion interaction 15.835621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77459E-02 rms(broyden)= 0.77455E-02 rms(prec ) = 0.94000E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 16.6354 8.3052 2.2883 2.2883 2.6497 2.3028 2.3028 1.8855 1.2031 1.0121 1.0121 0.7333 0.7333 0.6557 0.6557 0.6599 0.6599 0.7050 0.6556 0.5907 0.4594 0.1201 0.3902 0.3902 0.3535 0.1731 0.1653 0.1685 0.1880 0.2018 0.2139 0.3167 0.3167 0.2943 0.2943 0.2720 0.2553 0.2467 0.2400 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.48611145 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399767.76186000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21277298 PAW double counting = 61924.26457127 -60303.83754830 entropy T*S EENTRO = 0.00241648 eigenvalues EBANDS = -2639.66967866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38252647 eV energy without entropy = -417.38494295 energy(sigma->0) = -417.38333196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10278 total energy-change (2. order) : 0.3002409E-02 (-0.8521792E-05) number of electron 674.0000015 magnetization -0.0256036 augmentation part 200.1609387 magnetization -0.0134503 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.233612 electrons x Angstroem Tr[quadrupol] -14397.923095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001597 eV added-field ion interaction 11.901241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57431E-02 rms(broyden)= 0.57429E-02 rms(prec ) = 0.75348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 16.6823 8.7140 2.2933 2.2933 2.6371 2.4780 2.4780 2.1093 1.2920 1.0319 1.0319 0.7332 0.7332 0.7583 0.7583 0.6606 0.6606 0.6234 0.6083 0.6083 0.4666 0.4666 0.1203 0.3931 0.3785 0.3471 0.1653 0.1686 0.1730 0.1874 0.2017 0.2108 0.3181 0.3092 0.2964 0.2877 0.2717 0.2553 0.2465 0.2400 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.55182660 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399769.95226087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22334972 PAW double counting = 61925.14633551 -60304.72594069 entropy T*S EENTRO = 0.00244541 eigenvalues EBANDS = -2633.54596806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37952406 eV energy without entropy = -417.38196947 energy(sigma->0) = -417.38033920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9338 total energy-change (2. order) :-0.7070622E-02 (-0.9507361E-05) number of electron 674.0000015 magnetization -0.0462522 augmentation part 200.1605499 magnetization -0.0357682 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.224853 electrons x Angstroem Tr[quadrupol] -14397.880824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001479 eV added-field ion interaction 9.442391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46987E-02 rms(broyden)= 0.46985E-02 rms(prec ) = 0.63792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 16.9698 8.8898 2.2891 2.2891 2.8832 2.8832 2.3027 2.3027 1.3781 1.0392 1.0392 0.7289 0.7289 0.8560 0.7656 0.7656 0.7517 0.6145 0.6145 0.5888 0.5888 0.4724 0.1204 0.4068 0.3973 0.3555 0.1653 0.1686 0.1731 0.1876 0.2018 0.2100 0.3196 0.3196 0.2982 0.2982 0.2737 0.2713 0.2553 0.2459 0.2400 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.09309409 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399771.42775907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21909301 PAW double counting = 61924.83061714 -60304.41203443 entropy T*S EENTRO = 0.00235681 eigenvalues EBANDS = -2629.61265054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38659468 eV energy without entropy = -417.38895149 energy(sigma->0) = -417.38738028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8843 total energy-change (2. order) :-0.2338861E-02 (-0.6724370E-05) number of electron 674.0000015 magnetization -0.0342946 augmentation part 200.1606928 magnetization -0.0192851 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.216931 electrons x Angstroem Tr[quadrupol] -14397.946100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001377 eV added-field ion interaction 8.462465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29251E-02 rms(broyden)= 0.29246E-02 rms(prec ) = 0.30252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 16.9893 9.6012 2.2792 2.2792 3.1375 2.8390 2.3079 2.3079 1.5168 1.0990 1.0387 1.0387 0.7605 0.7605 0.7785 0.7785 0.6969 0.6969 0.6694 0.5549 0.5549 0.4860 0.4860 0.0906 0.3918 0.3799 0.3541 0.1727 0.1654 0.1681 0.1857 0.2018 0.2125 0.3181 0.3181 0.2983 0.2928 0.2728 0.2683 0.2532 0.2444 0.2419 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.11327039 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399773.36148822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21864398 PAW double counting = 61924.61246870 -60304.19699492 entropy T*S EENTRO = 0.00241416 eigenvalues EBANDS = -2626.69793595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38893354 eV energy without entropy = -417.39134770 energy(sigma->0) = -417.38973826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7889 total energy-change (2. order) :-0.1314569E-02 (-0.3569563E-05) number of electron 674.0000015 magnetization -0.0073763 augmentation part 200.1609094 magnetization 0.0041720 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.214494 electrons x Angstroem Tr[quadrupol] -14397.975205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001346 eV added-field ion interaction 8.367408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27123E-02 rms(broyden)= 0.27121E-02 rms(prec ) = 0.31688E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 17.6531 10.4899 3.2208 2.2049 2.2049 2.7799 2.3407 2.3407 1.7248 1.1805 1.0448 1.0448 0.7884 0.7884 0.8539 0.8539 0.7240 0.7240 0.6529 0.5571 0.5571 0.0703 0.5060 0.5060 0.4096 0.3796 0.3758 0.3525 0.1654 0.1724 0.1681 0.1859 0.2015 0.2077 0.3163 0.3163 0.2979 0.2918 0.2663 0.2721 0.2531 0.2446 0.2418 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.01824423 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399773.96445292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21822844 PAW double counting = 61924.33249499 -60303.91548049 entropy T*S EENTRO = 0.00240635 eigenvalues EBANDS = -2626.00237702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39024811 eV energy without entropy = -417.39265446 energy(sigma->0) = -417.39105023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7573 total energy-change (2. order) :-0.9002159E-03 (-0.2803109E-05) number of electron 674.0000015 magnetization 0.0004461 augmentation part 200.1609003 magnetization 0.0051797 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.213551 electrons x Angstroem Tr[quadrupol] -14397.945417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001334 eV added-field ion interaction 7.693462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13926E-02 rms(broyden)= 0.13923E-02 rms(prec ) = 0.16058E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 14.0727 8.5541 3.0512 1.9558 1.9558 2.3916 2.3916 1.9253 1.6578 0.9876 0.9876 0.9724 0.7699 0.7699 0.6728 0.6728 0.6588 0.5523 0.5523 0.5337 0.5022 0.0783 0.3938 0.3938 0.3532 0.1855 0.1653 0.1727 0.1677 0.3302 0.3002 0.3074 0.2897 0.2794 0.2713 0.2610 0.2432 0.2432 0.2388 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.34430931 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399774.12555284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21815469 PAW double counting = 61924.23905371 -60303.81933931 entropy T*S EENTRO = 0.00240296 eigenvalues EBANDS = -2625.17086516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39114833 eV energy without entropy = -417.39355129 energy(sigma->0) = -417.39194931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6821 total energy-change (2. order) :-0.4381657E-03 (-0.1027348E-05) number of electron 674.0000015 magnetization -0.0010659 augmentation part 200.1609211 magnetization 0.0013653 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.212267 electrons x Angstroem Tr[quadrupol] -14397.957339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001318 eV added-field ion interaction 7.647211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90645E-03 rms(broyden)= 0.90603E-03 rms(prec ) = 0.98225E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 14.0517 8.9767 3.0473 1.9806 1.9806 2.4542 2.4542 2.0376 1.6566 1.0403 1.0403 0.7465 0.7465 0.8780 0.7312 0.6907 0.6907 0.6271 0.5514 0.5514 0.5324 0.0834 0.4369 0.3865 0.3865 0.3467 0.1855 0.1653 0.1728 0.1678 0.3122 0.3028 0.2944 0.2807 0.2778 0.2601 0.2432 0.2432 0.2387 0.2401 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.29807510 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399774.40461802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21829247 PAW double counting = 61924.21515126 -60303.79457564 entropy T*S EENTRO = 0.00240017 eigenvalues EBANDS = -2624.84700015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39158649 eV energy without entropy = -417.39398666 energy(sigma->0) = -417.39238655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6279 total energy-change (2. order) :-0.3798493E-03 (-0.5396661E-06) number of electron 674.0000015 magnetization -0.0056720 augmentation part 200.1608702 magnetization -0.0038970 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.211309 electrons x Angstroem Tr[quadrupol] -14398.282507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001306 eV added-field ion interaction 13.917353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82528E-03 rms(broyden)= 0.82484E-03 rms(prec ) = 0.10730E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2906 14.1531 9.0649 3.2289 1.9998 1.9998 2.4993 2.4993 2.1335 1.6688 1.1683 0.7601 0.7601 1.0549 0.9115 0.9115 0.6964 0.6964 0.5584 0.5584 0.6284 0.5657 0.4988 0.0832 0.3913 0.3913 0.3591 0.1856 0.1653 0.1728 0.1678 0.3375 0.3136 0.2977 0.2922 0.2792 0.2714 0.2634 0.2538 0.2433 0.2433 0.2386 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.56822868 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399774.53438818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21839405 PAW double counting = 61924.25457469 -60303.83365169 entropy T*S EENTRO = 0.00240234 eigenvalues EBANDS = -2630.98821455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39196634 eV energy without entropy = -417.39436868 energy(sigma->0) = -417.39276712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6051 total energy-change (2. order) :-0.4113537E-03 (-0.5431508E-06) number of electron 674.0000015 magnetization -0.0037683 augmentation part 200.1609821 magnetization -0.0019100 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.209882 electrons x Angstroem Tr[quadrupol] -14398.421071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001289 eV added-field ion interaction 16.328139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10921E-02 rms(broyden)= 0.10918E-02 rms(prec ) = 0.14468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2964 14.2510 9.0861 3.5868 2.0506 2.0506 2.4517 2.4517 2.5030 1.6626 1.3475 1.0143 1.0143 0.7587 0.7587 0.9035 0.7229 0.7229 0.6259 0.6259 0.5523 0.5523 0.5295 0.0837 0.4158 0.3865 0.3865 0.1654 0.1679 0.1729 0.1855 0.3428 0.3133 0.2967 0.2967 0.2921 0.2798 0.2713 0.2631 0.2316 0.2493 0.2385 0.2400 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.97903259 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399774.80168056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21849836 PAW double counting = 61924.27483070 -60303.85434951 entropy T*S EENTRO = 0.00239316 eigenvalues EBANDS = -2633.13179075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39237770 eV energy without entropy = -417.39477086 energy(sigma->0) = -417.39317542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4697 total energy-change (2. order) :-0.2308363E-03 (-0.4052599E-06) number of electron 674.0000015 magnetization -0.0048407 augmentation part 200.1610154 magnetization -0.0036629 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.208944 electrons x Angstroem Tr[quadrupol] -14398.493897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001277 eV added-field ion interaction 17.502003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75818E-03 rms(broyden)= 0.75777E-03 rms(prec ) = 0.10008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 14.4271 9.1232 3.7973 2.0451 2.0451 2.4998 2.4998 2.4938 1.7274 1.5485 1.0586 1.0586 0.7494 0.7494 0.8329 0.8329 0.6704 0.6704 0.5406 0.5406 0.5938 0.5938 0.5075 0.0841 0.4102 0.3795 0.3795 0.1654 0.1680 0.1729 0.1847 0.3373 0.2147 0.3133 0.2996 0.2932 0.2821 0.2755 0.2706 0.2597 0.2491 0.2383 0.2445 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.15290759 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399775.03434295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21875333 PAW double counting = 61924.32362758 -60303.90342390 entropy T*S EENTRO = 0.00240610 eigenvalues EBANDS = -2634.07322459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39260853 eV energy without entropy = -417.39501463 energy(sigma->0) = -417.39341057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3633 total energy-change (2. order) :-0.1200886E-03 (-0.1374955E-06) number of electron 674.0000015 magnetization -0.0045753 augmentation part 200.1609799 magnetization -0.0030321 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.208668 electrons x Angstroem Tr[quadrupol] -14398.465842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001274 eV added-field ion interaction 16.856326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41386E-03 rms(broyden)= 0.41311E-03 rms(prec ) = 0.51921E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 10.5024 5.9466 3.8073 2.4578 2.4578 1.9108 1.7803 1.3189 1.3189 1.3746 1.0643 1.0643 0.7108 0.7108 0.8513 0.8513 0.6670 0.6200 0.0636 0.5371 0.5371 0.4133 0.3912 0.3912 0.1654 0.1673 0.1839 0.3595 0.3444 0.2160 0.3131 0.3042 0.2954 0.2310 0.2722 0.2722 0.2593 0.2506 0.2428 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.50723388 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399775.13406058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21883747 PAW double counting = 61924.36741019 -60303.94754224 entropy T*S EENTRO = 0.00239913 eigenvalues EBANDS = -2633.32769478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39272862 eV energy without entropy = -417.39512775 energy(sigma->0) = -417.39352833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3566 total energy-change (2. order) :-0.8002242E-04 (-0.9512494E-07) number of electron 674.0000015 magnetization -0.0040416 augmentation part 200.1609569 magnetization -0.0025836 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.208533 electrons x Angstroem Tr[quadrupol] -14398.436922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001272 eV added-field ion interaction 16.223252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24648E-03 rms(broyden)= 0.24522E-03 rms(prec ) = 0.26506E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 10.4957 5.8436 4.2436 2.5661 2.5661 2.0670 1.7426 1.3565 1.3565 1.2350 1.2350 0.9635 0.9635 0.8840 0.7035 0.7035 0.7393 0.6528 0.5601 0.5601 0.0630 0.4674 0.4140 0.4140 0.3791 0.1654 0.1677 0.1829 0.3452 0.2027 0.3147 0.3127 0.3049 0.2944 0.2721 0.2721 0.2310 0.2505 0.2486 0.2385 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.87416180 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399775.20890427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21897435 PAW double counting = 61924.38983617 -60303.97004306 entropy T*S EENTRO = 0.00240379 eigenvalues EBANDS = -2632.61992575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39280864 eV energy without entropy = -417.39521243 energy(sigma->0) = -417.39360991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3418 total energy-change (2. order) :-0.4199539E-04 (-0.7067924E-07) number of electron 674.0000015 magnetization -0.0028281 augmentation part 200.1609392 magnetization -0.0015299 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.208292 electrons x Angstroem Tr[quadrupol] -14398.440264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001269 eV added-field ion interaction 16.204448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21643E-03 rms(broyden)= 0.21502E-03 rms(prec ) = 0.23605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1478 10.4788 5.8144 4.2849 2.6049 2.6049 2.1180 1.4022 1.4022 1.7525 1.2497 1.2497 1.0387 1.0387 0.7315 0.7315 0.8311 0.8311 0.7016 0.5771 0.5771 0.0621 0.5203 0.4578 0.4035 0.3942 0.3705 0.3384 0.1654 0.1671 0.1827 0.1902 0.3140 0.3050 0.2958 0.2815 0.2330 0.2330 0.2718 0.2602 0.2426 0.2472 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.85536035 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399775.30056135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21914853 PAW double counting = 61924.37760660 -60303.95782082 entropy T*S EENTRO = 0.00240128 eigenvalues EBANDS = -2632.50967354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39285064 eV energy without entropy = -417.39525192 energy(sigma->0) = -417.39365106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.4088889E-04 (-0.4074842E-07) number of electron 674.0000015 magnetization -0.0004907 augmentation part 200.1609187 magnetization 0.0004607 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.208129 electrons x Angstroem Tr[quadrupol] -14398.441176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001267 eV added-field ion interaction 16.191823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16077E-03 rms(broyden)= 0.15886E-03 rms(prec ) = 0.17208E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1637 10.3566 6.7241 4.2757 2.7090 2.7090 2.1196 1.7536 1.2919 1.2919 1.4229 1.4229 1.2027 1.0812 0.8734 0.8734 0.7024 0.7024 0.7051 0.6232 0.5714 0.5714 0.0580 0.4737 0.4251 0.4151 0.3864 0.3634 0.1654 0.1674 0.1836 0.1757 0.3353 0.3138 0.2961 0.3049 0.2221 0.2308 0.2726 0.2726 0.2559 0.2501 0.2426 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.84273815 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399775.34251684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21921315 PAW double counting = 61924.36266826 -60303.94292203 entropy T*S EENTRO = 0.00240381 eigenvalues EBANDS = -2632.45516436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39289153 eV energy without entropy = -417.39529534 energy(sigma->0) = -417.39369280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3125 total energy-change (2. order) :-0.2856745E-04 (-0.5072077E-07) number of electron 674.0000015 magnetization -0.0015370 augmentation part 200.1608769 magnetization -0.0011377 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.207949 electrons x Angstroem Tr[quadrupol] -14398.442322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001265 eV added-field ion interaction 16.177794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11870E-03 rms(broyden)= 0.11611E-03 rms(prec ) = 0.14694E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1595 10.4655 6.4177 4.5526 2.7983 2.6540 2.1958 1.7562 1.3766 1.3766 1.4105 1.4105 1.3032 1.0819 0.8691 0.8691 0.6995 0.6995 0.7109 0.7109 0.6596 0.5758 0.0525 0.5033 0.4595 0.4086 0.3857 0.1654 0.1674 0.1714 0.1833 0.3745 0.3382 0.3274 0.2156 0.2255 0.3134 0.3040 0.2950 0.2737 0.2721 0.2553 0.2484 0.2416 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.82871044 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399775.39769066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21935780 PAW double counting = 61924.33945809 -60303.91964577 entropy T*S EENTRO = 0.00240172 eigenvalues EBANDS = -2632.38620004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39292010 eV energy without entropy = -417.39532182 energy(sigma->0) = -417.39372067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2640 total energy-change (2. order) :-0.2734595E-04 (-0.1605142E-07) number of electron 674.0000015 magnetization -0.0013055 augmentation part 200.1608844 magnetization -0.0007354 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.207845 electrons x Angstroem Tr[quadrupol] -14398.443106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001264 eV added-field ion interaction 16.169670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11660E-03 rms(broyden)= 0.11396E-03 rms(prec ) = 0.13816E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2049 10.3361 7.2164 4.1950 2.8584 2.4991 2.0952 1.8281 1.6973 1.6973 1.0587 1.0587 0.9049 0.9049 0.8012 0.7306 0.6415 0.6415 0.6688 0.0378 0.4702 0.4702 0.4552 0.1653 0.1706 0.1682 0.3768 0.3768 0.3866 0.3555 0.2171 0.3151 0.2948 0.2989 0.2329 0.2811 0.2756 0.2723 0.2515 0.2451 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.82058813 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399775.42097141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21934409 PAW double counting = 61924.31345969 -60303.89367885 entropy T*S EENTRO = 0.00240198 eigenvalues EBANDS = -2632.35477939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39294744 eV energy without entropy = -417.39534942 energy(sigma->0) = -417.39374810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2409 total energy-change (2. order) :-0.1577070E-04 (-0.8999155E-08) number of electron 674.0000015 magnetization -0.0012223 augmentation part 200.1608938 magnetization -0.0007805 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.207764 electrons x Angstroem Tr[quadrupol] -14398.412402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001263 eV added-field ion interaction 15.543518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85882E-04 rms(broyden)= 0.82268E-04 rms(prec ) = 0.88993E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2197 10.4933 7.2397 4.2456 3.5813 2.4555 2.0892 1.8457 1.8457 1.8694 1.0827 1.0122 0.9377 0.8454 0.8454 0.7007 0.7007 0.7333 0.6616 0.0387 0.5056 0.4538 0.4538 0.4637 0.4287 0.3900 0.1654 0.1681 0.1718 0.3725 0.3427 0.2117 0.2117 0.3140 0.2987 0.2919 0.2771 0.2721 0.2423 0.2453 0.2523 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.19443755 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399775.44548695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21936351 PAW double counting = 61924.29717988 -60303.87744810 entropy T*S EENTRO = 0.00240229 eigenvalues EBANDS = -2631.70409972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39296321 eV energy without entropy = -417.39536551 energy(sigma->0) = -417.39376398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2568 total energy-change (2. order) :-0.1523756E-04 (-0.1512199E-07) number of electron 674.0000015 magnetization -0.0012272 augmentation part 200.1609025 magnetization -0.0008465 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.207697 electrons x Angstroem Tr[quadrupol] -14398.412490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001262 eV added-field ion interaction 15.538520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71225E-04 rms(broyden)= 0.66825E-04 rms(prec ) = 0.74668E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2302 10.6949 7.2152 4.3063 3.9801 2.3586 2.0881 2.0881 2.0665 1.8288 1.3194 1.0482 0.9152 0.8334 0.8334 0.7427 0.7271 0.7271 0.6620 0.0389 0.5528 0.4674 0.4674 0.4605 0.4289 0.3907 0.1654 0.1681 0.1716 0.3706 0.3574 0.2092 0.2092 0.3390 0.3112 0.2980 0.2918 0.2721 0.2761 0.2510 0.2484 0.2453 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.18944019 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399775.45572522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21935085 PAW double counting = 61924.28675589 -60303.86704661 entropy T*S EENTRO = 0.00240240 eigenvalues EBANDS = -2631.68884427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39297845 eV energy without entropy = -417.39538085 energy(sigma->0) = -417.39377925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2421 total energy-change (2. order) :-0.1404502E-04 (-0.1037726E-07) number of electron 674.0000015 magnetization -0.0008259 augmentation part 200.1609161 magnetization -0.0004889 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.207774 electrons x Angstroem Tr[quadrupol] -14398.129623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001263 eV added-field ion interaction 9.965017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10391E-03 rms(broyden)= 0.10093E-03 rms(prec ) = 0.13247E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2311 10.7070 7.2191 4.7562 4.1220 2.3566 2.1600 2.1600 2.0687 1.8036 1.3124 1.0515 0.9360 0.9360 0.8934 0.7994 0.7251 0.6832 0.6610 0.0295 0.4958 0.4958 0.5228 0.4779 0.4471 0.3909 0.3707 0.3707 0.1654 0.1681 0.1716 0.3501 0.3310 0.2093 0.2093 0.3132 0.2983 0.2275 0.2759 0.2726 0.2432 0.2458 0.2523 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.61593607 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399775.45764891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21932025 PAW double counting = 61924.28615476 -60303.86646614 entropy T*S EENTRO = 0.00240261 eigenvalues EBANDS = -2626.11337946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39299249 eV energy without entropy = -417.39539511 energy(sigma->0) = -417.39379337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2239 total energy-change (2. order) :-0.3524117E-05 (-0.3730306E-08) number of electron 674.0000015 magnetization -0.0008259 augmentation part 200.1609161 magnetization -0.0004889 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.207735 electrons x Angstroem Tr[quadrupol] -14398.003965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001262 eV added-field ion interaction 7.483933 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.13485230 Ewald energy TEWEN = 349942.97005501 -Hartree energ DENC = -399775.46086896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21933156 PAW double counting = 61924.28391322 -60303.86418459 entropy T*S EENTRO = 0.00240229 eigenvalues EBANDS = -2623.62913016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39299602 eV energy without entropy = -417.39539830 energy(sigma->0) = -417.39379678 -------------------------------------------------------------------------------------------------------- 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 -74.0012 2 -74.0000 3 -74.0022 4 -73.9982 5 -73.9953 6 -73.9804 7 -73.9984 8 -73.9952 9 -73.9818 10 -73.9960 11 -73.9987 12 -73.9973 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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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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) -37.67252 E6 (eV) : -19.9042 E8 (eV) : -17.7684 % 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 385539.82693384776.86495************ -195.16801 340.61491 156.54874 Hartree395684.02734395090.01299************ -74.46188 227.02907 185.05331 E(xc) -2991.34467 -2992.08259 -3010.75702 -0.50100 0.43392 -0.18930 Local ************************799196.33668 242.43154 -560.41765 -351.82555 n-local 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-.147E+01 -.892E-05 0.536E-05 -.188E-03 ----------------------------------------------------------------------------------------------- -.132E+02 0.156E+01 0.329E+02 0.114E-12 0.171E-12 0.182E-11 0.132E+02 -.156E+01 -.329E+02 0.349E-04 -.500E-04 0.408E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08759 6.40145 29.04798 -0.007688 0.007462 -0.171994 9.70177 8.80175 29.04798 -0.001385 -0.004325 -0.174353 8.31597 6.40141 29.04812 0.005273 0.007600 -0.170478 6.93007 8.80176 29.04769 -0.002800 0.004430 -0.202475 12.47317 4.00088 29.04758 -0.008118 -0.003060 -0.160498 11.08704 1.60028 29.04734 -0.017840 -0.003575 -0.201102 9.70172 4.00103 29.04761 -0.001992 -0.002694 -0.199765 2.77223 1.60042 29.04762 -0.008907 0.001738 -0.164359 15.24525 8.80229 29.04763 -0.003052 0.019220 -0.194702 13.85934 6.40183 29.04774 -0.004910 0.012559 -0.161534 12.47352 8.80182 29.04756 0.000542 0.004922 -0.196818 5.54427 6.40170 29.04801 0.000436 0.011588 -0.161613 8.31637 1.60038 29.04747 0.014018 -0.005006 -0.200642 6.93040 4.00094 29.04795 0.007817 -0.000230 -0.162648 5.54454 1.60042 29.04772 0.006022 -0.004232 -0.162246 4.15839 4.00104 29.04726 -0.003929 0.002199 -0.181160 12.47322 7.20095 2.26751 -0.002542 -0.023730 0.121722 11.08781 4.80140 2.26740 0.015037 0.003290 0.114630 9.70174 7.20128 2.26841 0.003072 -0.008335 0.165935 2.77351 4.80005 2.26971 0.038950 -0.037571 0.226735 5.54374 0.00019 2.26737 -0.015271 -0.005902 0.117103 4.15779 2.40190 2.26926 -0.017749 0.035929 0.209185 2.77279 0.00027 2.26722 0.017153 0.001513 0.105528 1.38823 2.40153 2.26844 0.078315 0.036621 0.172346 8.31600 4.80155 2.26738 0.005613 0.008358 0.106364 6.93039 7.20133 2.26741 0.010887 -0.003488 0.113582 5.54278 4.80029 2.26924 -0.043414 -0.028748 0.187518 4.15822 7.19976 2.26817 -0.001562 -0.069779 0.141392 9.70206 2.39987 2.26732 0.020713 -0.021854 0.113875 8.31634 0.00061 2.26745 0.012027 0.006894 0.113791 6.92869 2.40119 2.26797 -0.056958 0.020093 0.134841 0.00038 0.00060 2.26732 0.003838 0.011081 0.101068 5.53448 3.19842 4.53426 0.007551 0.002182 0.047021 4.16042 5.58836 4.54029 0.003172 0.003885 0.053741 2.78550 3.20211 4.54782 -0.002748 -0.001839 0.050165 12.47419 5.59696 4.52215 0.000723 -0.002892 0.062062 6.93617 0.79657 4.51587 -0.000650 0.005437 0.057741 11.09200 7.99631 4.52006 0.006275 0.006899 0.050332 4.15970 0.79135 4.51962 0.000893 0.006677 0.062605 13.86458 7.99722 4.51514 0.001877 0.000742 0.057002 9.70334 5.59344 4.52357 0.000521 -0.009487 0.049294 8.32245 3.18941 4.51000 -0.007663 0.001230 0.060257 6.93445 5.60012 4.51657 -0.002643 -0.008118 0.061680 11.09257 3.19328 4.51554 -0.002470 -0.001608 0.060824 8.31644 7.99609 4.52156 -0.008829 0.005894 0.050437 1.38642 0.79753 4.51503 -0.000912 0.002464 0.055469 5.54264 8.00004 4.51309 -0.002471 -0.001459 0.057518 9.70429 0.79473 4.52651 0.001681 0.004125 0.048060 6.95825 3.98643 6.78317 -0.009652 0.006374 -0.007018 5.55738 1.56518 6.81257 -0.006898 0.016578 -0.002284 4.16080 3.98134 6.88194 0.007230 -0.003822 -0.116468 8.32378 1.58492 6.83303 -0.000561 0.004638 -0.012159 5.55992 6.40856 6.81138 -0.007192 -0.021960 0.004702 15.24909 8.79117 6.82632 0.003232 0.006339 -0.021712 13.85199 6.40479 6.81935 0.007981 -0.012964 -0.011638 12.47949 8.78772 6.82339 -0.003414 0.000320 -0.022959 2.76692 1.56638 6.81488 0.009282 0.016529 -0.003754 12.45549 3.99090 6.81910 0.016884 -0.002063 -0.012509 11.08995 1.58744 6.82571 -0.006628 -0.003496 -0.015696 9.70922 3.98806 6.82807 -0.006942 0.003295 -0.018094 9.70599 8.78245 6.82457 -0.004887 0.001182 -0.022576 8.32409 6.39104 6.83683 -0.006265 -0.007077 0.000071 6.93357 8.78826 6.82284 0.002095 -0.002476 -0.024481 11.08771 6.39090 6.82715 -0.001333 -0.001671 -0.023003 7.21447 3.37988 9.61723 0.157448 -0.071375 -0.090880 7.21409 4.89438 9.24528 0.296494 0.305342 -0.488406 5.17709 4.13775 9.39252 -0.078971 0.024010 -0.097126 3.78237 4.89846 9.32204 -0.035050 0.015775 0.044589 6.76327 4.22957 9.80651 -0.631744 -0.181873 -1.333772 4.21692 4.04692 9.11738 -0.255896 -0.037809 0.031487 8.48015 4.47454 11.72921 -0.228806 0.420622 0.267789 6.43629 5.72899 12.52303 0.405607 -0.060780 -0.653763 7.03441 4.53206 11.93484 0.342082 -0.400731 2.366223 ----------------------------------------------------------------------------------- total drift: 0.000457 0.000460 0.003048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0655191636 eV energy without entropy= -455.0679214489 energy(sigma->0) = -455.06631993 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.217 7.203 7.797 2 0.376 0.217 7.203 7.797 3 0.376 0.217 7.203 7.796 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.204 7.796 6 0.376 0.216 7.206 7.798 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.796 9 0.376 0.216 7.206 7.798 10 0.376 0.217 7.204 7.796 11 0.376 0.217 7.204 7.797 12 0.376 0.217 7.204 7.796 13 0.376 0.216 7.206 7.798 14 0.376 0.217 7.204 7.796 15 0.376 0.217 7.204 7.796 16 0.377 0.216 7.204 7.797 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.276 7.198 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.277 7.199 7.842 26 0.367 0.277 7.198 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.202 7.843 29 0.367 0.277 7.197 7.841 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.202 7.844 32 0.367 0.277 7.197 7.841 33 0.366 0.274 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.194 7.832 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.366 0.274 7.199 7.839 43 0.366 0.274 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.198 7.837 47 0.366 0.274 7.199 7.838 48 0.366 0.273 7.199 7.838 49 0.378 0.223 7.215 7.816 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.217 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.615 0.351 2.116 66 1.151 0.637 0.352 2.140 67 1.140 0.721 0.337 2.198 68 1.168 0.623 0.349 2.140 69 0.148 0.645 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.154 0.624 0.000 0.779 72 0.155 0.621 0.000 0.777 73 0.526 0.688 0.110 1.325 -------------------------------------------------- tot 29.47 21.53 462.36 513.36 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): 6339.890 User time (sec): 5301.333 System time (sec): 1038.557 Elapsed time (sec): 6347.430 Maximum memory used (kb): 215344. Average memory used (kb): N/A Minor page faults: 197404 Major page faults: 0 Voluntary context switches: 3875