vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.16 10:27:39 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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.80 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.79 26 2.79 19 2.79 4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.79 23 2.79 26 2.79 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.79 24 2.79 20 2.80 6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79 24 2.80 7 0.667 0.417 0.999- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.79 18 2.79 29 2.79 8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.79 24 2.79 22 2.80 9 0.917 0.917 0.999- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79 28 2.80 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.80 11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.79 30 2.79 17 2.79 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.79 28 2.79 27 2.80 13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.79 29 2.79 31 2.80 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.80 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.80 16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 14 2.77 10 2.77 15 2.77 27 2.80 22 2.80 20 2.80 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.79 1 2.79 11 2.79 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.76 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.79 1 2.79 2 2.80 20 0.001 0.500 0.079- 36 2.76 22 2.76 27 2.76 24 2.77 34 2.77 28 2.77 35 2.77 18 2.77 17 2.77 16 2.80 5 2.80 10 2.80 21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.79 15 2.79 11 2.79 22 0.250 0.250 0.078- 33 2.76 39 2.76 20 2.76 24 2.76 27 2.77 31 2.77 35 2.77 23 2.77 21 2.77 16 2.80 8 2.80 15 2.80 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.79 8 2.79 4 2.79 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.76 20 2.77 23 2.77 18 2.77 29 2.78 32 2.78 35 2.78 8 2.79 5 2.79 6 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.78 3 2.79 14 2.79 7 2.79 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.79 12 2.79 4 2.79 27 0.250 0.500 0.078- 43 2.76 20 2.76 22 2.77 34 2.77 33 2.77 28 2.77 31 2.77 26 2.78 25 2.78 16 2.80 14 2.80 12 2.80 28 0.000 0.749 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 12 2.79 10 2.79 9 2.80 29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.79 30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78 28 2.78 9 2.79 13 2.79 11 2.79 31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.79 14 2.79 13 2.80 32 0.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 9 2.79 6 2.79 4 2.79 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 31 2.77 39 2.77 49 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 28 2.78 47 2.78 53 2.79 55 2.79 51 2.83 35 0.085 0.333 0.157- 33 2.75 34 2.75 22 2.77 36 2.77 20 2.77 39 2.77 44 2.78 46 2.78 24 2.78 58 2.79 57 2.79 51 2.81 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.78 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.80 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 37 2.77 48 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.80 61 2.80 62 2.82 46 0.084 0.083 0.156- 32 2.76 24 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.155- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.80 63 2.81 48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.77 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.62 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82 34 2.83 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.79 51 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 46 2.79 51 2.79 50 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.79 55 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 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.81 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.81 45 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.58 67 2.20 66 0.396 0.511 0.317- 69 0.99 65 1.58 67 2.20 49 2.62 67 0.251 0.431 0.323- 70 1.01 68 1.59 69 1.60 65 2.20 66 2.20 51 2.71 68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.64 69 0.387 0.439 0.335- 65 0.98 66 0.99 67 1.60 70 0.169 0.421 0.314- 68 0.98 67 1.01 71 0.530 0.468 0.404- 72 0.283 0.598 0.430- 73 0.401 0.469 0.416- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666681470 0.666772890 0.999519520 0.416748050 0.916701410 0.999515480 0.416752280 0.666768340 0.999529850 0.166721840 0.916746020 0.999456550 0.916687270 0.416691780 0.999520070 0.916629100 0.166663520 0.999442400 0.666734460 0.416713950 0.999457640 0.166682840 0.166711070 0.999515340 0.916651360 0.916888450 0.999466900 0.916659080 0.666847920 0.999528070 0.666733860 0.916757250 0.999459680 0.166703770 0.666825630 0.999541230 0.666882660 0.166670460 0.999449570 0.416822230 0.416716000 0.999535730 0.416833440 0.166680240 0.999525040 0.166724630 0.416742780 0.999470220 0.750136730 0.749865130 0.078272230 0.750141980 0.500105400 0.078253920 0.500123870 0.749986960 0.078386620 0.000520260 0.499734650 0.078536760 0.499987370 0.000009870 0.078257180 0.249783010 0.250380350 0.078487810 0.250188100 0.000057830 0.078231370 0.000458390 0.250347030 0.078392770 0.500061920 0.500147420 0.078243510 0.250181930 0.750010440 0.078258570 0.249863860 0.499805500 0.078454680 0.000353430 0.749468940 0.078335580 0.750306280 0.249843010 0.078254070 0.750143080 0.000119140 0.078258210 0.499588400 0.250225190 0.078313990 0.000018760 0.000139430 0.078231690 0.332714990 0.333145120 0.156153730 0.084282480 0.582057800 0.156376580 0.084512590 0.333494390 0.156609540 0.833712790 0.582923940 0.155762500 0.584156780 0.083003800 0.155541040 0.584094620 0.832871440 0.155671260 0.334000530 0.082475610 0.155673930 0.834125130 0.832924480 0.155517450 0.583989370 0.582522430 0.155793010 0.584540290 0.332210610 0.155352410 0.333886310 0.583205300 0.155581430 0.834241230 0.332586460 0.155532580 0.333687770 0.832839410 0.155725120 0.083539060 0.083085850 0.155505580 0.083355920 0.833199810 0.155450860 0.833936120 0.082806990 0.155891150 0.420000300 0.415231970 0.233494170 0.419721360 0.163101800 0.234469340 0.168068080 0.414629760 0.236623030 0.668274000 0.165095300 0.235161350 0.167824250 0.667330920 0.234457040 0.917656930 0.915636130 0.234914860 0.916000350 0.666979410 0.234692840 0.668013550 0.915245940 0.234808830 0.168039370 0.163237890 0.234539220 0.915753070 0.415649610 0.234671190 0.917629900 0.165320020 0.234900050 0.668067320 0.415384500 0.234978820 0.418116060 0.914705170 0.234848670 0.418021400 0.665600690 0.235318980 0.167792080 0.915289670 0.234789470 0.667309920 0.665610050 0.234937210 0.475196930 0.351553190 0.331029910 0.396123850 0.511167310 0.317240020 0.250863750 0.430839620 0.323131150 0.085766840 0.509725030 0.320978290 0.387142680 0.439321470 0.334625730 0.168706900 0.420818280 0.313887790 0.529644490 0.468429380 0.404165490 0.282911690 0.597929060 0.430369690 0.401237450 0.468989850 0.415507850 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66668147 0.66677289 0.99951952 0.41674805 0.91670141 0.99951548 0.41675228 0.66676834 0.99952985 0.16672184 0.91674602 0.99945655 0.91668727 0.41669178 0.99952007 0.91662910 0.16666352 0.99944240 0.66673446 0.41671395 0.99945764 0.16668284 0.16671107 0.99951534 0.91665136 0.91688845 0.99946690 0.91665908 0.66684792 0.99952807 0.66673386 0.91675725 0.99945968 0.16670377 0.66682563 0.99954123 0.66688266 0.16667046 0.99944957 0.41682223 0.41671600 0.99953573 0.41683344 0.16668024 0.99952504 0.16672463 0.41674278 0.99947022 0.75013673 0.74986513 0.07827223 0.75014198 0.50010540 0.07825392 0.50012387 0.74998696 0.07838662 0.00052026 0.49973465 0.07853676 0.49998737 0.00000987 0.07825718 0.24978301 0.25038035 0.07848781 0.25018810 0.00005783 0.07823137 0.00045839 0.25034703 0.07839277 0.50006192 0.50014742 0.07824351 0.25018193 0.75001044 0.07825857 0.24986386 0.49980550 0.07845468 0.00035343 0.74946894 0.07833558 0.75030628 0.24984301 0.07825407 0.75014308 0.00011914 0.07825821 0.49958840 0.25022519 0.07831399 0.00001876 0.00013943 0.07823169 0.33271499 0.33314512 0.15615373 0.08428248 0.58205780 0.15637658 0.08451259 0.33349439 0.15660954 0.83371279 0.58292394 0.15576250 0.58415678 0.08300380 0.15554104 0.58409462 0.83287144 0.15567126 0.33400053 0.08247561 0.15567393 0.83412513 0.83292448 0.15551745 0.58398937 0.58252243 0.15579301 0.58454029 0.33221061 0.15535241 0.33388631 0.58320530 0.15558143 0.83424123 0.33258646 0.15553258 0.33368777 0.83283941 0.15572512 0.08353906 0.08308585 0.15550558 0.08335592 0.83319981 0.15545086 0.83393612 0.08280699 0.15589115 0.42000030 0.41523197 0.23349417 0.41972136 0.16310180 0.23446934 0.16806808 0.41462976 0.23662303 0.66827400 0.16509530 0.23516135 0.16782425 0.66733092 0.23445704 0.91765693 0.91563613 0.23491486 0.91600035 0.66697941 0.23469284 0.66801355 0.91524594 0.23480883 0.16803937 0.16323789 0.23453922 0.91575307 0.41564961 0.23467119 0.91762990 0.16532002 0.23490005 0.66806732 0.41538450 0.23497882 0.41811606 0.91470517 0.23484867 0.41802140 0.66560069 0.23531898 0.16779208 0.91528967 0.23478947 0.66730992 0.66561005 0.23493721 0.47519693 0.35155319 0.33102991 0.39612385 0.51116731 0.31724002 0.25086375 0.43083962 0.32313115 0.08576684 0.50972503 0.32097829 0.38714268 0.43932147 0.33462573 0.16870690 0.42081828 0.31388779 0.52964449 0.46842938 0.40416549 0.28291169 0.59792906 0.43036969 0.40123745 0.46898985 0.41550785 position of ions in cartesian coordinates (Angst): 11.08765295 6.40204460 29.03845091 9.70213237 8.80174254 29.03833354 8.31668780 6.40200091 29.03875102 6.93036408 8.80217087 29.03662148 12.47313013 4.00088156 29.03846689 11.08646605 1.60022596 29.03621039 9.70205122 4.00109443 29.03665314 2.77215046 1.60068251 29.03832947 15.24554722 8.80353841 29.03692217 13.85954564 6.40276500 29.03869931 12.47400959 8.80227869 29.03671241 5.54474256 6.40255099 29.03908164 8.31759072 1.60029260 29.03641869 6.93131068 4.00111411 29.03892185 5.54537424 1.60038650 29.03861128 4.15865206 4.00137124 29.03701862 12.47353075 7.19985782 2.27399692 11.08905839 4.80178052 2.27346497 9.70233854 7.20102758 2.27732022 2.77602211 4.79822075 2.28168215 5.54336468 0.00009477 2.27355968 4.15729020 2.40403620 2.28026004 2.77413102 0.00055526 2.27280984 1.39286837 2.40371628 2.27749890 8.31667871 4.80218398 2.27316253 6.93138740 7.20125302 2.27360006 5.54086242 4.79890102 2.27929753 4.15856203 7.19605379 2.27583739 9.70356292 2.39887691 2.27346933 8.31742175 0.00114393 2.27358960 6.92599745 2.40254643 2.27521015 0.00098091 0.00133874 2.27281913 5.53555113 3.19870521 4.53664219 4.16103973 5.58864953 4.54311652 2.78569211 3.20205874 4.54988457 12.47470003 5.59696580 4.52527601 6.93661521 0.79696406 4.51884207 11.09277981 7.99684598 4.52262527 4.16022989 0.79189262 4.52270284 13.86513710 7.99735525 4.51815672 9.70381570 5.59311069 4.52616240 8.32233264 3.18973248 4.51336191 6.93473354 5.59966729 4.52001549 11.09282549 3.19334121 4.51859628 8.31636655 7.99653844 4.52419004 1.38677146 0.79775187 4.51781187 5.54296023 7.99999884 4.51622212 9.70480277 0.79507438 4.52901361 6.95831898 3.98686514 6.78356836 5.55755541 1.56602797 6.81189940 4.16183333 3.98108300 6.87446929 8.32428454 1.58516864 6.83200396 5.55996626 6.40740255 6.81154206 15.24975370 8.79151422 6.82484283 13.85297127 6.40402751 6.81839261 12.47981952 8.78776779 6.82176240 2.76793677 1.56733465 6.81392958 12.45699553 3.99087513 6.81776363 11.09011419 1.58732630 6.82441256 9.70945877 3.98832966 6.82670102 9.70623331 8.78257557 6.82291985 8.32428559 6.39078968 6.83658349 6.93415652 8.78818767 6.82119995 11.08817437 6.39087955 6.82549215 7.21727837 3.37545098 9.61721667 7.22541593 4.90799186 9.21658713 5.16963919 4.13672257 9.38773866 3.77652359 4.89414376 9.32519289 6.72756877 4.21816137 9.72168391 4.20322162 4.04050230 9.11919677 8.46883033 4.49764204 11.74198153 6.45120345 5.74103802 12.50327669 7.04830126 4.50302342 12.07150442 -------------------------------------------------------------------------------------------------------- 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 4764 (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) : 0.4217800E+04 (-0.2538306E+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 -0.000290 electrons x Angstroem Tr[quadrupol] -14400.939558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003521 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866104 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -400073.46009922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89189715 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00180024 eigenvalues EBANDS = 2458.04233162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.80033736 eV energy without entropy = 4217.79853712 energy(sigma->0) = 4217.79973728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4323257E+04 (-0.3926921E+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 -0.000290 electrons x Angstroem Tr[quadrupol] -14400.939558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003521 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866104 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -400073.46009922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89189715 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00366186 eigenvalues EBANDS = -1865.20888715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.45634351 eV energy without entropy = -105.45268165 energy(sigma->0) = -105.45512289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3215511E+03 (-0.3008305E+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 -0.000290 electrons x Angstroem Tr[quadrupol] -14400.939558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003521 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866104 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -400073.46009922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89189715 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01437598 eigenvalues EBANDS = -2186.77803341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.00745193 eV energy without entropy = -427.02182791 energy(sigma->0) = -427.01224392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8528033E+01 (-0.8427768E+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 -0.000290 electrons x Angstroem Tr[quadrupol] -14400.939558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003521 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866104 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -400073.46009922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89189715 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01522325 eigenvalues EBANDS = -2195.30691343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.53548467 eV energy without entropy = -435.55070792 energy(sigma->0) = -435.54055909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.2863251E+00 (-0.2856884E+00) number of electron 674.0000014 magnetization 69.8822883 augmentation part 188.3694142 magnetization 53.6030100 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000290 electrons x Angstroem Tr[quadrupol] -14400.939558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10025E+02 rms(broyden)= 0.10024E+02 rms(prec ) = 0.10099E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866104 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -400073.46009922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89189715 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01522651 eigenvalues EBANDS = -2195.59324179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.82180977 eV energy without entropy = -435.83703628 energy(sigma->0) = -435.82688528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9698 total energy-change (2. order) : 0.4799690E+02 (-0.1084038E+02) number of electron 674.0000015 magnetization 67.0155798 augmentation part 199.4904177 magnetization 50.9537954 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.803817 electrons x Angstroem Tr[quadrupol] -14386.625895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018903 eV added-field ion interaction 16.963311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72244E+01 rms(broyden)= 0.72238E+01 rms(prec ) = 0.77020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9162 0.9162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.59659092 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399217.01567762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.03986339 PAW double counting = 52130.75673965 -50422.88049863 entropy T*S EENTRO = 0.02301670 eigenvalues EBANDS = -2936.16876730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.82491005 eV energy without entropy = -387.84792676 energy(sigma->0) = -387.83258229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11263 total energy-change (2. order) :-0.3841784E+03 (-0.4162236E+02) number of electron 674.0000013 magnetization 65.3940490 augmentation part 182.2324065 magnetization 47.6514981 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.335475 electrons x Angstroem Tr[quadrupol] -14406.611098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.174267 eV added-field ion interaction -152.603104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14442E+02 rms(broyden)= 0.14441E+02 rms(prec ) = 0.19300E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6214 1.0820 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1199.87481131 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -400125.10691141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.72209650 PAW double counting = 56179.53521072 -54505.60746819 entropy T*S EENTRO = -0.00044298 eigenvalues EBANDS = -2200.24443751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -772.00331872 eV energy without entropy = -772.00287575 energy(sigma->0) = -772.00317106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10078 total energy-change (2. order) : 0.2745477E+03 (-0.1153531E+02) number of electron 674.0000015 magnetization 62.5974887 augmentation part 196.1621829 magnetization 49.9935020 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.429888 electrons x Angstroem Tr[quadrupol] -14405.203550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.172735 eV added-field ion interaction 73.028717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91054E+01 rms(broyden)= 0.91051E+01 rms(prec ) = 0.10374E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6405 1.4209 0.3419 0.1588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.50816459 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399829.31029304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.23218732 PAW double counting = 58165.87426933 -56516.70721645 entropy T*S EENTRO = 0.01067297 eigenvalues EBANDS = -2423.88725089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.45564334 eV energy without entropy = -497.46631631 energy(sigma->0) = -497.45920100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10183 total energy-change (2. order) : 0.9273637E+02 (-0.6901089E+01) number of electron 674.0000015 magnetization 60.2940506 augmentation part 201.1081019 magnetization 47.9128956 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.092628 electrons x Angstroem Tr[quadrupol] -14383.768829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000251 eV added-field ion interaction -1.954780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52938E+01 rms(broyden)= 0.52937E+01 rms(prec ) = 0.68183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7100 1.7249 0.5975 0.3939 0.1236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.69715103 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399203.29326062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.69033770 PAW double counting = 60891.48509982 -59271.73697124 entropy T*S EENTRO = -0.00036235 eigenvalues EBANDS = -2857.38509056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.71927341 eV energy without entropy = -404.71891106 energy(sigma->0) = -404.71915263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10311 total energy-change (2. order) : 0.6806377E+01 (-0.4329796E+01) number of electron 674.0000015 magnetization 58.6583917 augmentation part 200.1136880 magnetization 43.7202765 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.227264 electrons x Angstroem Tr[quadrupol] -14405.700098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.145128 eV added-field ion interaction -60.293632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45970E+01 rms(broyden)= 0.45965E+01 rms(prec ) = 0.64653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6879 1.8847 0.6566 0.3853 0.3853 0.1278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.21342205 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399753.94276355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.20858613 PAW double counting = 61388.33401629 -59761.93908812 entropy T*S EENTRO = -0.02442984 eigenvalues EBANDS = -2247.58646235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.91289657 eV energy without entropy = -397.88846673 energy(sigma->0) = -397.90475329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) : 0.7949168E+01 (-0.2414089E+01) number of electron 674.0000015 magnetization 56.9202566 augmentation part 199.4852003 magnetization 41.5659862 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.577847 electrons x Angstroem Tr[quadrupol] -14417.116188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009769 eV added-field ion interaction -19.090909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45812E+01 rms(broyden)= 0.45810E+01 rms(prec ) = 0.58566E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6754 2.1699 0.7370 0.4065 0.4065 0.1304 0.2022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.55150515 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399994.33522534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.39776911 PAW double counting = 61877.93054810 -60253.02930930 entropy T*S EENTRO = -0.00056831 eigenvalues EBANDS = -2041.30227056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.96372833 eV energy without entropy = -389.96316002 energy(sigma->0) = -389.96353890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9952 total energy-change (2. order) : 0.1488207E+02 (-0.7685512E+00) number of electron 674.0000015 magnetization 55.9852603 augmentation part 200.4910798 magnetization 40.1369136 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.128021 electrons x Angstroem Tr[quadrupol] -14408.225103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000479 eV added-field ion interaction 4.993479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27610E+01 rms(broyden)= 0.27602E+01 rms(prec ) = 0.34424E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6360 2.0753 0.6434 0.6434 0.3570 0.3570 0.1292 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.64518194 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399795.17075535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98255198 PAW double counting = 62623.21753524 -61007.37931389 entropy T*S EENTRO = -0.00114661 eigenvalues EBANDS = -2239.19953768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.08166154 eV energy without entropy = -375.08051494 energy(sigma->0) = -375.08127934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) :-0.2322533E+00 (-0.3135694E+00) number of electron 674.0000015 magnetization 55.3485304 augmentation part 200.8363171 magnetization 39.3004453 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.327492 electrons x Angstroem Tr[quadrupol] -14403.989554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003138 eV added-field ion interaction 8.865447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23517E+01 rms(broyden)= 0.23517E+01 rms(prec ) = 0.30152E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5924 2.0839 0.5127 0.5127 0.4730 0.4064 0.4064 0.1296 0.2148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.51449167 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399695.88163319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.99077079 PAW double counting = 62359.68297926 -60741.76304408 entropy T*S EENTRO = -0.00571507 eigenvalues EBANDS = -2343.67558709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.31391488 eV energy without entropy = -375.30819981 energy(sigma->0) = -375.31200985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10118 total energy-change (2. order) : 0.9127493E+00 (-0.1276567E+00) number of electron 674.0000015 magnetization 53.9887270 augmentation part 200.8856963 magnetization 37.9604919 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.339694 electrons x Angstroem Tr[quadrupol] -14401.453243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003376 eV added-field ion interaction 12.236329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15311E+01 rms(broyden)= 0.15311E+01 rms(prec ) = 0.18189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6198 2.1345 0.7524 0.7524 0.6122 0.3813 0.3813 0.1295 0.2345 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.88513548 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399639.25962932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.24619918 PAW double counting = 62347.93779422 -60729.91583544 entropy T*S EENTRO = -0.00938321 eigenvalues EBANDS = -2401.10926934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.40116559 eV energy without entropy = -374.39178238 energy(sigma->0) = -374.39803785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10454 total energy-change (2. order) :-0.3303437E+01 (-0.1297506E+00) number of electron 674.0000015 magnetization 51.9426958 augmentation part 201.0123970 magnetization 35.8705610 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.393991 electrons x Angstroem Tr[quadrupol] -14396.407527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004541 eV added-field ion interaction 14.192186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12376E+01 rms(broyden)= 0.12375E+01 rms(prec ) = 0.13856E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6298 2.0910 0.9144 0.9144 0.5468 0.5468 0.3593 0.3593 0.1295 0.2297 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.83982746 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399543.59074661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.11051458 PAW double counting = 62440.96001520 -60824.03850167 entropy T*S EENTRO = -0.00402341 eigenvalues EBANDS = -2497.80551094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.70460257 eV energy without entropy = -377.70057916 energy(sigma->0) = -377.70326143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10636 total energy-change (2. order) :-0.5745497E+01 (-0.1364162E+00) number of electron 674.0000015 magnetization 49.5683742 augmentation part 200.9012535 magnetization 34.3200539 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.510177 electrons x Angstroem Tr[quadrupol] -14395.129593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007615 eV added-field ion interaction 32.077056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14378E+01 rms(broyden)= 0.14377E+01 rms(prec ) = 0.17562E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6405 1.7809 1.1290 1.1290 0.6969 0.6969 0.3559 0.3559 0.3381 0.1295 0.2405 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.72162395 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399518.55533770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.06526222 PAW double counting = 62378.29125654 -60759.84689555 entropy T*S EENTRO = -0.02183297 eigenvalues EBANDS = -2544.92799901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45009969 eV energy without entropy = -383.42826672 energy(sigma->0) = -383.44282203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10894 total energy-change (2. order) :-0.3663016E+01 (-0.1519202E+00) number of electron 674.0000015 magnetization 47.5481269 augmentation part 200.5447353 magnetization 32.3360640 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.580091 electrons x Angstroem Tr[quadrupol] -14395.349964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009845 eV added-field ion interaction 26.088161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98359E+00 rms(broyden)= 0.98357E+00 rms(prec ) = 0.11462E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6571 1.7596 1.7596 0.9224 0.6940 0.6940 0.5617 0.3512 0.3512 0.1295 0.2490 0.2225 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.73049840 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399548.59870287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77268418 PAW double counting = 62224.46537708 -60602.96978019 entropy T*S EENTRO = -0.00296132 eigenvalues EBANDS = -2513.33405404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.11311594 eV energy without entropy = -387.11015462 energy(sigma->0) = -387.11212883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10433 total energy-change (2. order) :-0.3258836E+01 (-0.7061286E-01) number of electron 674.0000015 magnetization 44.8611336 augmentation part 200.4159106 magnetization 30.1591257 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.668829 electrons x Angstroem Tr[quadrupol] -14395.151591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013087 eV added-field ion interaction 22.096771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69817E+00 rms(broyden)= 0.69815E+00 rms(prec ) = 0.77162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6696 1.9235 1.9235 0.9394 0.6727 0.6727 0.6601 0.3637 0.3637 0.3966 0.1295 0.2393 0.2309 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.73586648 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399556.67784627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.31198005 PAW double counting = 62222.64705886 -60600.59900308 entropy T*S EENTRO = -0.00756426 eigenvalues EBANDS = -2502.60626686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.37195226 eV energy without entropy = -390.36438800 energy(sigma->0) = -390.36943084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10941 total energy-change (2. order) :-0.3858198E+01 (-0.7574132E-01) number of electron 674.0000015 magnetization 41.5275530 augmentation part 200.4313525 magnetization 27.6618009 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.764151 electrons x Angstroem Tr[quadrupol] -14394.127018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017083 eV added-field ion interaction 22.966072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66392E+00 rms(broyden)= 0.66392E+00 rms(prec ) = 0.74521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7077 2.1080 2.1080 0.9088 0.9088 0.7176 0.7176 0.6098 0.3607 0.3607 0.1295 0.3195 0.2419 0.2274 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.60117177 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399536.50463604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.61099540 PAW double counting = 62271.51767364 -60650.06886127 entropy T*S EENTRO = -0.01306612 eigenvalues EBANDS = -2524.19725092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.23015072 eV energy without entropy = -394.21708460 energy(sigma->0) = -394.22579534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11511 total energy-change (2. order) :-0.3342726E+01 (-0.1006346E+00) number of electron 674.0000015 magnetization 38.1730493 augmentation part 200.4800911 magnetization 25.5235236 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.816937 electrons x Angstroem Tr[quadrupol] -14393.993668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019525 eV added-field ion interaction 39.177147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72177E+00 rms(broyden)= 0.72177E+00 rms(prec ) = 0.83146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7264 2.2547 2.2547 1.0879 1.0879 0.7127 0.7127 0.5293 0.4485 0.3572 0.3572 0.1295 0.3118 0.2376 0.2249 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.80980506 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399516.88793087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.44171317 PAW double counting = 62276.80119790 -60655.76012785 entropy T*S EENTRO = -0.01510635 eigenvalues EBANDS = -2560.78625056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.57287667 eV energy without entropy = -397.55777033 energy(sigma->0) = -397.56784122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11740 total energy-change (2. order) :-0.2820631E+01 (-0.1020627E+00) number of electron 674.0000015 magnetization 35.2283290 augmentation part 200.4249220 magnetization 23.8925500 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.820848 electrons x Angstroem Tr[quadrupol] -14394.346726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019712 eV added-field ion interaction 41.813817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68194E+00 rms(broyden)= 0.68193E+00 rms(prec ) = 0.77111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7541 2.6780 2.2833 1.2457 1.2457 0.6876 0.6876 0.5802 0.5802 0.3577 0.3577 0.1295 0.3458 0.1891 0.2362 0.2362 0.2261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.44628693 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399518.74428301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.55719437 PAW double counting = 62239.84909194 -60618.69298407 entropy T*S EENTRO = -0.01480094 eigenvalues EBANDS = -2562.61783550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.39350745 eV energy without entropy = -400.37870651 energy(sigma->0) = -400.38857380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11616 total energy-change (2. order) :-0.2565824E+01 (-0.7457970E-01) number of electron 674.0000015 magnetization 29.6578664 augmentation part 200.3270685 magnetization 19.3828051 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.769570 electrons x Angstroem Tr[quadrupol] -14394.771195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017326 eV added-field ion interaction 36.905606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60925E+00 rms(broyden)= 0.60924E+00 rms(prec ) = 0.69180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8327 3.9863 2.2659 1.3839 1.3839 0.6856 0.6856 0.6675 0.6675 0.3589 0.3589 0.4303 0.1295 0.2966 0.2412 0.2263 0.1890 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.54046176 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399529.18514119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.67548906 PAW double counting = 62179.01695843 -60557.48711944 entropy T*S EENTRO = -0.01582970 eigenvalues EBANDS = -2548.32797311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.95933137 eV energy without entropy = -402.94350168 energy(sigma->0) = -402.95405481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12832 total energy-change (2. order) :-0.4393544E+01 (-0.1909923E+00) number of electron 674.0000015 magnetization 26.2283625 augmentation part 200.1135068 magnetization 18.2488471 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.599003 electrons x Angstroem Tr[quadrupol] -14395.903483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010497 eV added-field ion interaction 23.364278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65884E+00 rms(broyden)= 0.65883E+00 rms(prec ) = 0.78306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8594 4.6937 2.3670 1.4179 1.4179 0.6916 0.6916 0.6862 0.6862 0.5251 0.3587 0.3587 0.1295 0.3020 0.3020 0.2347 0.2274 0.1892 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.00596381 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399557.17773727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.39671626 PAW double counting = 62056.73783876 -60434.53464385 entropy T*S EENTRO = -0.02558418 eigenvalues EBANDS = -2508.57925170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.35287536 eV energy without entropy = -407.32729118 energy(sigma->0) = -407.34434730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11850 total energy-change (2. order) :-0.2007216E+01 (-0.6618739E-01) number of electron 674.0000015 magnetization 25.0306203 augmentation part 200.0130982 magnetization 18.7134305 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.433392 electrons x Angstroem Tr[quadrupol] -14397.301480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005495 eV added-field ion interaction 15.611471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70085E+00 rms(broyden)= 0.70084E+00 rms(prec ) = 0.84723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8147 4.6660 2.3542 1.4147 1.4147 0.6911 0.6911 0.6872 0.6872 0.5264 0.3587 0.3587 0.1295 0.3038 0.3038 0.2355 0.2272 0.1891 0.1900 0.0509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.25815876 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399581.09193012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.87412332 PAW double counting = 61975.41000706 -60352.88626393 entropy T*S EENTRO = -0.02195788 eigenvalues EBANDS = -2477.72605175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.36009171 eV energy without entropy = -409.33813383 energy(sigma->0) = -409.35277242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10674 total energy-change (2. order) :-0.2644785E+00 (-0.9315251E-02) number of electron 674.0000015 magnetization 24.3574954 augmentation part 199.9867698 magnetization 18.5758955 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.406848 electrons x Angstroem Tr[quadrupol] -14398.882887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004843 eV added-field ion interaction 31.649731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64624E+00 rms(broyden)= 0.64624E+00 rms(prec ) = 0.76861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7988 4.6402 2.3455 1.4115 1.4115 0.6927 0.6927 0.6925 0.6925 0.3819 0.5424 0.3587 0.3587 0.3091 0.3091 0.1295 0.2344 0.2277 0.1891 0.1891 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.29707060 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399591.62778769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.65920556 PAW double counting = 61944.92348223 -60322.29297380 entropy T*S EENTRO = -0.02141523 eigenvalues EBANDS = -2483.38597468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62457018 eV energy without entropy = -409.60315495 energy(sigma->0) = -409.61743177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10687 total energy-change (2. order) :-0.3910572E+00 (-0.3159191E-02) number of electron 674.0000015 magnetization 24.2336388 augmentation part 199.9769457 magnetization 18.7899030 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.398507 electrons x Angstroem Tr[quadrupol] -14399.645336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004646 eV added-field ion interaction 39.323821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63776E+00 rms(broyden)= 0.63775E+00 rms(prec ) = 0.75197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7899 4.6266 2.3422 1.4095 1.4095 0.7298 0.6943 0.6943 0.6932 0.6932 0.5443 0.3587 0.3587 0.1295 0.3037 0.3037 0.2280 0.2280 0.2351 0.2272 0.1890 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.97135765 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399596.90891299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.29642243 PAW double counting = 61931.46628684 -60308.82289220 entropy T*S EENTRO = -0.02040712 eigenvalues EBANDS = -2485.82130479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.01562735 eV energy without entropy = -409.99522023 energy(sigma->0) = -410.00882498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11106 total energy-change (2. order) :-0.7287640E-01 (-0.6318281E-03) number of electron 674.0000015 magnetization 25.2098983 augmentation part 199.9737523 magnetization 19.8298166 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.408979 electrons x Angstroem Tr[quadrupol] -14399.809158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004893 eV added-field ion interaction 44.017958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63023E+00 rms(broyden)= 0.63023E+00 rms(prec ) = 0.73976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8214 4.6378 2.3187 1.6683 1.4101 1.4101 0.7039 0.7039 0.6702 0.6702 0.5019 0.4718 0.4718 0.3589 0.3589 0.1295 0.2891 0.2891 0.2366 0.2269 0.1890 0.1905 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.66524669 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399597.65190799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.21978563 PAW double counting = 61929.31194396 -60306.67057711 entropy T*S EENTRO = -0.02051326 eigenvalues EBANDS = -2489.76630450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.08850375 eV energy without entropy = -410.06799049 energy(sigma->0) = -410.08166600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) : 0.2512151E+00 (-0.1744172E-02) number of electron 674.0000015 magnetization 29.1798788 augmentation part 199.9700403 magnetization 23.2573006 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.481872 electrons x Angstroem Tr[quadrupol] -14400.023060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006793 eV added-field ion interaction 54.738751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53564E+00 rms(broyden)= 0.53564E+00 rms(prec ) = 0.58938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9118 4.5589 3.9727 2.2640 1.3830 1.3830 0.7129 0.7129 0.7394 0.7394 0.6675 0.6675 0.4426 0.3587 0.3587 0.1295 0.3248 0.3065 0.2379 0.2379 0.2273 0.1889 0.1908 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.38414003 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399597.02995431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.40878796 PAW double counting = 61950.30116529 -60327.66923044 entropy T*S EENTRO = -0.02631952 eigenvalues EBANDS = -2501.02970046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.83728864 eV energy without entropy = -409.81096911 energy(sigma->0) = -409.82851546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15510 total energy-change (2. order) : 0.5635499E+00 (-0.2618345E-01) number of electron 674.0000015 magnetization 32.3097193 augmentation part 199.9818573 magnetization 24.1002528 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.614162 electrons x Angstroem Tr[quadrupol] -14398.252752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011035 eV added-field ion interaction 44.112359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41417E+00 rms(broyden)= 0.41415E+00 rms(prec ) = 0.42027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0360 6.3397 5.1819 2.3524 1.4014 1.4014 0.7056 0.7056 0.7617 0.7617 0.7532 0.7532 0.5596 0.3587 0.3587 0.3914 0.3914 0.1295 0.2996 0.2506 0.2368 0.2272 0.1889 0.1906 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.75350613 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399587.19414813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.06187390 PAW double counting = 62020.11353173 -60397.55082079 entropy T*S EENTRO = -0.01913054 eigenvalues EBANDS = -2500.26237380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.27373869 eV energy without entropy = -409.25460815 energy(sigma->0) = -409.26736185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14882 total energy-change (2. order) :-0.4447414E+00 (-0.1251330E-01) number of electron 674.0000015 magnetization 34.4744899 augmentation part 199.9771330 magnetization 25.0255694 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.643322 electrons x Angstroem Tr[quadrupol] -14396.566651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012108 eV added-field ion interaction 32.770705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50004E+00 rms(broyden)= 0.50003E+00 rms(prec ) = 0.51439E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0350 7.1771 5.1494 2.3740 1.4037 1.4037 0.7954 0.7954 0.7028 0.7028 0.7455 0.7455 0.5524 0.3588 0.3588 0.4016 0.4016 0.1295 0.2996 0.2519 0.2368 0.2272 0.1889 0.1906 0.1657 0.1174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.41077963 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399575.75203087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.97605922 PAW double counting = 62029.36331285 -60406.65687686 entropy T*S EENTRO = -0.01002769 eigenvalues EBANDS = -2500.87351917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.71848005 eV energy without entropy = -409.70845237 energy(sigma->0) = -409.71513749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12468 total energy-change (2. order) : 0.4269991E+00 (-0.3423788E-02) number of electron 674.0000015 magnetization 24.9213459 augmentation part 199.9740997 magnetization 14.9158497 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.691217 electrons x Angstroem Tr[quadrupol] -14395.510924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013978 eV added-field ion interaction 29.023456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55351E+00 rms(broyden)= 0.55351E+00 rms(prec ) = 0.56241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9433 6.5169 2.1870 2.1870 2.2711 1.4472 1.4472 0.7042 0.7042 0.7878 0.7878 0.6810 0.6810 0.6378 0.3588 0.3588 0.4437 0.3861 0.1295 0.3008 0.2633 0.2272 0.2398 0.2350 0.1888 0.1906 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.66166112 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399565.56058791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.53507741 PAW double counting = 62048.93718566 -60426.23818029 entropy T*S EENTRO = -0.01120249 eigenvalues EBANDS = -2507.43925731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.29148098 eV energy without entropy = -409.28027849 energy(sigma->0) = -409.28774681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16667 total energy-change (2. order) :-0.2440216E+01 (-0.8275085E-01) number of electron 674.0000015 magnetization 16.1028775 augmentation part 199.9138462 magnetization 9.7874777 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.318453 electrons x Angstroem Tr[quadrupol] -14399.047858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002967 eV added-field ion interaction 5.770300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57626E+00 rms(broyden)= 0.57624E+00 rms(prec ) = 0.61179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0510 8.7921 2.6749 2.6749 2.2689 1.5109 1.5109 0.8806 0.8806 0.7012 0.7012 0.6401 0.6401 0.6016 0.6016 0.3588 0.3588 0.3843 0.1295 0.3157 0.2948 0.2475 0.2368 0.2272 0.1888 0.1906 0.2010 0.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.41951567 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399621.34997252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.95475365 PAW double counting = 61937.06532730 -60314.26853463 entropy T*S EENTRO = -0.02693488 eigenvalues EBANDS = -2428.34967438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.73169697 eV energy without entropy = -411.70476209 energy(sigma->0) = -411.72271868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16925 total energy-change (2. order) :-0.1559626E+01 (-0.8410093E-01) number of electron 674.0000015 magnetization 5.3060978 augmentation part 199.8334286 magnetization 2.6239294 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.001896 electrons x Angstroem Tr[quadrupol] -14404.162492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.023041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58310E+00 rms(broyden)= 0.58307E+00 rms(prec ) = 0.61754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1420 11.2885 2.9756 2.9756 2.2671 1.5516 1.5516 0.9447 0.9447 0.7013 0.7013 0.6398 0.6398 0.5952 0.5952 0.3587 0.3587 0.3815 0.1295 0.3226 0.3226 0.2981 0.2476 0.2373 0.2270 0.1888 0.1906 0.1635 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.62914098 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399692.62382164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.61409362 PAW double counting = 61826.14681296 -60203.17444272 entropy T*S EENTRO = 0.00455157 eigenvalues EBANDS = -2351.71148061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.29132300 eV energy without entropy = -413.29587457 energy(sigma->0) = -413.29284019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16653 total energy-change (2. order) :-0.1993723E+01 (-0.5790467E-01) number of electron 674.0000015 magnetization 3.2650610 augmentation part 199.7886558 magnetization 2.4800999 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.336003 electrons x Angstroem Tr[quadrupol] -14409.983255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003303 eV added-field ion interaction -18.118421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69011E+00 rms(broyden)= 0.69010E+00 rms(prec ) = 0.90654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1524 12.5280 2.8868 2.8868 2.2241 1.5915 1.5915 0.8851 0.8851 0.7029 0.7029 0.6911 0.6911 0.5722 0.5722 0.3587 0.3587 0.3959 0.3707 0.3707 0.1295 0.2967 0.2884 0.2466 0.2368 0.2272 0.1889 0.1905 0.1634 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.53045813 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399777.39220606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12046555 PAW double counting = 61733.56940095 -60110.39742803 entropy T*S EENTRO = 0.01027965 eigenvalues EBANDS = -2249.54983931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28504630 eV energy without entropy = -415.29532595 energy(sigma->0) = -415.28847285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13353 total energy-change (2. order) : 0.4558923E+00 (-0.4821546E-02) number of electron 674.0000015 magnetization 3.4387354 augmentation part 199.8107598 magnetization 3.1339511 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.478653 electrons x Angstroem Tr[quadrupol] -14411.004950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006703 eV added-field ion interaction -18.669975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53522E+00 rms(broyden)= 0.53522E+00 rms(prec ) = 0.67424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1633 13.2483 2.8820 2.8820 2.1761 1.6149 1.6149 0.9189 0.9189 0.7073 0.7073 0.7349 0.7349 0.6957 0.4805 0.4805 0.5167 0.3588 0.3588 0.3912 0.1295 0.3328 0.3028 0.2792 0.2459 0.2366 0.2272 0.1889 0.1905 0.1635 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.97550432 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399783.69748161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32668296 PAW double counting = 61734.37196638 -60111.46741801 entropy T*S EENTRO = 0.00531657 eigenvalues EBANDS = -2242.16754746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82915403 eV energy without entropy = -414.83447060 energy(sigma->0) = -414.83092622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12407 total energy-change (2. order) :-0.4365297E+00 (-0.3338346E-02) number of electron 674.0000015 magnetization 3.5628230 augmentation part 199.8436350 magnetization 3.2817193 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.517740 electrons x Angstroem Tr[quadrupol] -14410.750366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007842 eV added-field ion interaction -17.105089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42827E+00 rms(broyden)= 0.42826E+00 rms(prec ) = 0.51323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2232 15.0203 2.9548 2.9548 1.9502 1.7065 1.7065 1.2443 1.2443 0.7037 0.7037 0.7950 0.7950 0.6274 0.6274 0.5214 0.5214 0.3588 0.3588 0.3894 0.3894 0.1295 0.3024 0.2910 0.2475 0.2371 0.2271 0.1635 0.1888 0.1904 0.1916 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.53925173 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399772.13116346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70164494 PAW double counting = 61764.75389763 -60142.24923304 entropy T*S EENTRO = 0.00804989 eigenvalues EBANDS = -2254.71195425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26568374 eV energy without entropy = -415.27373363 energy(sigma->0) = -415.26836703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13902 total energy-change (2. order) :-0.6797205E+00 (-0.6462436E-02) number of electron 674.0000015 magnetization 1.9937958 augmentation part 199.9230916 magnetization 1.7412454 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.486970 electrons x Angstroem Tr[quadrupol] -14409.705930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006938 eV added-field ion interaction -30.617909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36281E+00 rms(broyden)= 0.36280E+00 rms(prec ) = 0.45415E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2862 17.5891 2.8604 2.8604 2.0576 2.0576 1.4720 1.3079 1.3079 0.8831 0.8831 0.7029 0.7029 0.5608 0.5608 0.5697 0.5697 0.3588 0.3588 0.4123 0.4123 0.3464 0.1295 0.3026 0.2830 0.2470 0.2369 0.2271 0.1889 0.1905 0.1835 0.1635 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.02733605 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399751.67985698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81793728 PAW double counting = 61829.00440822 -60207.27955453 entropy T*S EENTRO = 0.00440378 eigenvalues EBANDS = -2260.66390091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94540426 eV energy without entropy = -415.94980803 energy(sigma->0) = -415.94687218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12770 total energy-change (2. order) :-0.1965561E+00 (-0.3910568E-02) number of electron 674.0000015 magnetization 0.8576460 augmentation part 199.9781517 magnetization 0.8924061 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.514859 electrons x Angstroem Tr[quadrupol] -14409.681295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007755 eV added-field ion interaction -38.516046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34023E+00 rms(broyden)= 0.34023E+00 rms(prec ) = 0.44299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 19.6937 2.7210 2.7210 2.2494 2.2494 1.4097 1.3052 1.3052 0.9789 0.9789 0.7027 0.7027 0.6703 0.6703 0.5792 0.4744 0.4744 0.4554 0.3588 0.3588 0.3815 0.1295 0.3095 0.3006 0.2701 0.2466 0.2369 0.2271 0.1889 0.1905 0.1824 0.1635 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.12838134 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399744.82437318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.46023516 PAW double counting = 61846.97075556 -60225.67753956 entropy T*S EENTRO = 0.00511865 eigenvalues EBANDS = -2259.02836119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14196040 eV energy without entropy = -416.14707905 energy(sigma->0) = -416.14366661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11820 total energy-change (2. order) :-0.5073920E-01 (-0.2141588E-02) number of electron 674.0000015 magnetization 0.6650236 augmentation part 200.0165135 magnetization 0.8647544 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.566296 electrons x Angstroem Tr[quadrupol] -14410.190430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009382 eV added-field ion interaction -27.157365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23653E+00 rms(broyden)= 0.23653E+00 rms(prec ) = 0.28967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 21.1799 2.6297 2.6297 2.3663 2.3663 1.5061 1.4175 1.4175 1.0455 1.0455 0.7035 0.7035 0.7066 0.7066 0.6150 0.4798 0.4798 0.3588 0.3588 0.4567 0.4026 0.3480 0.1295 0.3052 0.2876 0.2271 0.2368 0.2512 0.2449 0.1889 0.1905 0.1823 0.1635 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.48543588 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399732.32697013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.20688763 PAW double counting = 61842.88713998 -60221.79769632 entropy T*S EENTRO = 0.00489975 eigenvalues EBANDS = -2282.47621922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19269960 eV energy without entropy = -416.19759935 energy(sigma->0) = -416.19433285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11201 total energy-change (2. order) :-0.3881696E+00 (-0.1378859E-02) number of electron 674.0000015 magnetization 0.7167761 augmentation part 200.0501663 magnetization 0.9047701 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.525117 electrons x Angstroem Tr[quadrupol] -14409.751315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008067 eV added-field ion interaction -18.915567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18400E+00 rms(broyden)= 0.18400E+00 rms(prec ) = 0.22232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 21.4478 2.6091 2.6091 2.3799 2.3799 1.6123 1.4465 1.4465 1.0504 1.0504 0.7037 0.7037 0.7209 0.7209 0.5484 0.4677 0.4677 0.3588 0.3588 0.4572 0.3987 0.3987 0.3674 0.1295 0.3037 0.2881 0.2271 0.2506 0.2369 0.2425 0.1889 0.1905 0.1822 0.1635 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.72854779 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399709.18596321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66859996 PAW double counting = 61844.76338543 -60223.78049106 entropy T*S EENTRO = 0.00411583 eigenvalues EBANDS = -2313.60288673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58086915 eV energy without entropy = -416.58498499 energy(sigma->0) = -416.58224110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10409 total energy-change (2. order) :-0.1654585E+00 (-0.3788353E-03) number of electron 674.0000015 magnetization 0.7866306 augmentation part 200.0600281 magnetization 0.9538974 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.489224 electrons x Angstroem Tr[quadrupol] -14409.391325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007002 eV added-field ion interaction -14.703325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17770E+00 rms(broyden)= 0.17770E+00 rms(prec ) = 0.22025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 21.6913 2.5994 2.5994 2.4566 2.4566 1.8295 1.3801 1.3801 1.0952 1.0952 0.8216 0.8216 0.7035 0.7035 0.5847 0.5847 0.4944 0.4944 0.5100 0.3588 0.3588 0.4328 0.3726 0.1295 0.3122 0.2987 0.2752 0.2476 0.2271 0.2361 0.2377 0.1889 0.1905 0.1822 0.1635 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.94185550 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399697.30618693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46062101 PAW double counting = 61844.28303944 -60223.28368649 entropy T*S EENTRO = 0.00350666 eigenvalues EBANDS = -2329.66929962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74632761 eV energy without entropy = -416.74983426 energy(sigma->0) = -416.74749649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11248 total energy-change (2. order) :-0.7166213E-01 (-0.6426987E-03) number of electron 674.0000015 magnetization 1.0110205 augmentation part 200.0795793 magnetization 1.1362642 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.423384 electrons x Angstroem Tr[quadrupol] -14408.470092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005244 eV added-field ion interaction -11.461302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16856E+00 rms(broyden)= 0.16856E+00 rms(prec ) = 0.21085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 21.7758 2.6107 2.6107 2.5634 2.5634 1.9936 1.3567 1.3567 1.0420 1.0420 0.9960 0.9960 0.7031 0.7031 0.6281 0.6281 0.4843 0.4843 0.5110 0.4635 0.3588 0.3588 0.3804 0.1295 0.3296 0.3033 0.2844 0.2516 0.2447 0.2369 0.2271 0.2190 0.1889 0.1905 0.1821 0.1635 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.18563658 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399673.25035440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31389240 PAW double counting = 61843.67166272 -60222.64128165 entropy T*S EENTRO = 0.00390131 eigenvalues EBANDS = -2356.92526952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81798973 eV energy without entropy = -416.82189104 energy(sigma->0) = -416.81929017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11670 total energy-change (2. order) :-0.6380442E-01 (-0.7697882E-03) number of electron 674.0000015 magnetization 1.4457066 augmentation part 200.1023588 magnetization 1.4928351 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.348119 electrons x Angstroem Tr[quadrupol] -14407.271851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003545 eV added-field ion interaction -9.423841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14024E+00 rms(broyden)= 0.14024E+00 rms(prec ) = 0.17557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 21.7093 2.6194 2.6194 2.7312 2.7312 2.1196 1.4507 1.4507 1.1027 1.1027 1.0030 1.0030 0.7030 0.7030 0.6479 0.6479 0.5365 0.5365 0.4822 0.4822 0.3588 0.3588 0.3935 0.3605 0.1295 0.3090 0.2945 0.2748 0.2475 0.2271 0.2361 0.2378 0.1889 0.1905 0.1821 0.1635 0.1688 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.22479576 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399644.91928707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16111646 PAW double counting = 61848.02441754 -60227.00910481 entropy T*S EENTRO = 0.00284536 eigenvalues EBANDS = -2387.19040022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88179416 eV energy without entropy = -416.88463951 energy(sigma->0) = -416.88274261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12186 total energy-change (2. order) :-0.1440965E+00 (-0.1043197E-02) number of electron 674.0000015 magnetization 1.8555417 augmentation part 200.1257226 magnetization 1.7530005 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.247644 electrons x Angstroem Tr[quadrupol] -14405.528305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001794 eV added-field ion interaction -11.137173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11048E+00 rms(broyden)= 0.11047E+00 rms(prec ) = 0.14121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 21.5421 2.9181 2.9181 2.6139 2.6139 2.1750 1.4279 1.4279 1.2806 1.2806 1.0321 1.0321 0.7031 0.7031 0.6512 0.6512 0.6136 0.6136 0.4817 0.4817 0.3588 0.3588 0.4041 0.4041 0.3460 0.1295 0.3065 0.2901 0.2744 0.2473 0.2271 0.2370 0.2363 0.1889 0.1905 0.1822 0.1635 0.1688 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.51321561 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399609.57268595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91727105 PAW double counting = 61859.87592603 -60238.92148435 entropy T*S EENTRO = 0.00292615 eigenvalues EBANDS = -2420.66488205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02589069 eV energy without entropy = -417.02881684 energy(sigma->0) = -417.02686607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12635 total energy-change (2. order) :-0.1684778E+00 (-0.1395587E-02) number of electron 674.0000015 magnetization 1.3049161 augmentation part 200.1495954 magnetization 1.0443396 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.116181 electrons x Angstroem Tr[quadrupol] -14403.729305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction -4.878296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10450E+00 rms(broyden)= 0.10450E+00 rms(prec ) = 0.13840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3580 21.6765 4.0580 2.6202 2.6202 2.4218 2.4218 2.1310 1.2974 1.2974 1.2365 1.0544 1.0544 0.7032 0.7032 0.7097 0.7097 0.6675 0.6675 0.4861 0.4861 0.3588 0.3588 0.4387 0.4387 0.1295 0.3571 0.3421 0.3040 0.2902 0.2700 0.2473 0.2271 0.2371 0.2356 0.1889 0.1905 0.1821 0.1635 0.1687 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.77349114 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399567.33450191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64567812 PAW double counting = 61880.14503595 -60259.29978403 entropy T*S EENTRO = 0.00252789 eigenvalues EBANDS = -2468.95063848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19436850 eV energy without entropy = -417.19689639 energy(sigma->0) = -417.19521113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12825 total energy-change (2. order) :-0.1059740E+00 (-0.1731857E-02) number of electron 674.0000015 magnetization 0.5724665 augmentation part 200.1779510 magnetization 0.3512047 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.005717 electrons x Angstroem Tr[quadrupol] -14401.813134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.205938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90036E-01 rms(broyden)= 0.90033E-01 rms(prec ) = 0.12621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 22.1546 5.3405 2.6367 2.6367 2.3643 2.3643 2.2728 1.3215 1.3215 1.2623 1.0104 1.0104 0.7031 0.7031 0.7980 0.7980 0.6588 0.6588 0.4853 0.4853 0.4906 0.4906 0.3588 0.3588 0.3905 0.3560 0.1295 0.3254 0.3024 0.2902 0.2687 0.2474 0.2271 0.2371 0.2357 0.1905 0.1889 0.1821 0.1635 0.1687 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.85811960 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399521.20772227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41961301 PAW double counting = 61894.43998783 -60273.68985777 entropy T*S EENTRO = 0.00224137 eigenvalues EBANDS = -2519.94654708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30034249 eV energy without entropy = -417.30258385 energy(sigma->0) = -417.30108961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11495 total energy-change (2. order) :-0.6977615E-01 (-0.6462849E-03) number of electron 674.0000015 magnetization 0.1658162 augmentation part 200.1941339 magnetization 0.0844345 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.038102 electrons x Angstroem Tr[quadrupol] -14400.940089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 1.145134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57872E-01 rms(broyden)= 0.57870E-01 rms(prec ) = 0.78014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 22.3796 5.8939 2.6425 2.6425 2.3552 2.3185 2.3185 1.3449 1.3449 1.2896 0.9696 0.9696 0.9653 0.7031 0.7031 0.7223 0.6594 0.6594 0.5243 0.5243 0.4844 0.4844 0.3588 0.3588 0.4165 0.3577 0.3577 0.1295 0.3029 0.3029 0.2825 0.2693 0.2473 0.2271 0.2371 0.2356 0.1905 0.1889 0.1821 0.1635 0.1687 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.79727437 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399500.47307147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28342470 PAW double counting = 61897.28084141 -60276.58785253 entropy T*S EENTRO = 0.00187545 eigenvalues EBANDS = -2541.49643341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37011864 eV energy without entropy = -417.37199409 energy(sigma->0) = -417.37074379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.7425638E-01 (-0.2906975E-03) number of electron 674.0000015 magnetization 0.0601751 augmentation part 200.2017128 magnetization 0.0701489 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.052923 electrons x Angstroem Tr[quadrupol] -14400.374058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 1.432665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42488E-01 rms(broyden)= 0.42487E-01 rms(prec ) = 0.48429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 22.4408 6.3017 2.6448 2.6448 2.4006 2.2952 2.2952 1.3571 1.3571 1.1836 1.1068 0.9328 0.9328 0.7031 0.7031 0.7074 0.7074 0.5977 0.5977 0.5998 0.5293 0.4771 0.4771 0.3588 0.3588 0.3995 0.3795 0.1295 0.3323 0.3051 0.2837 0.2837 0.2606 0.2474 0.2271 0.2371 0.2357 0.1905 0.1889 0.1821 0.1635 0.1687 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.08476505 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399488.35667281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17982952 PAW double counting = 61900.46040217 -60279.80722157 entropy T*S EENTRO = 0.00176984 eigenvalues EBANDS = -2553.83107004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44437501 eV energy without entropy = -417.44614485 energy(sigma->0) = -417.44496496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10583 total energy-change (2. order) :-0.1922349E-01 (-0.1307753E-03) number of electron 674.0000015 magnetization -0.1957252 augmentation part 200.2024609 magnetization -0.1589781 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.067440 electrons x Angstroem Tr[quadrupol] -14399.977416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000133 eV added-field ion interaction 1.825659 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37219E-01 rms(broyden)= 0.37218E-01 rms(prec ) = 0.40151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 22.6776 7.1809 2.6483 2.6483 2.4140 2.3562 2.3562 1.4401 1.4401 1.1289 1.1289 1.0139 1.0139 0.9824 0.9824 0.7032 0.7032 0.6495 0.6495 0.5691 0.5691 0.4818 0.4818 0.3588 0.3588 0.4385 0.3919 0.1295 0.3520 0.3237 0.3048 0.2905 0.2705 0.2476 0.2501 0.2271 0.2371 0.2357 0.1889 0.1905 0.1821 0.1635 0.1687 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.47770816 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399480.57847382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15112803 PAW double counting = 61904.15845350 -60283.52779692 entropy T*S EENTRO = 0.00168947 eigenvalues EBANDS = -2561.97012974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46359850 eV energy without entropy = -417.46528797 energy(sigma->0) = -417.46416166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11723 total energy-change (2. order) :-0.5915689E-01 (-0.3297459E-03) number of electron 674.0000015 magnetization -0.6106083 augmentation part 200.2017547 magnetization -0.5135970 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.083072 electrons x Angstroem Tr[quadrupol] -14399.359807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000202 eV added-field ion interaction 2.248832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34169E-01 rms(broyden)= 0.34169E-01 rms(prec ) = 0.35783E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 23.3217 6.1385 2.5687 2.5687 2.6870 2.3167 1.4332 1.4332 1.3217 0.9656 0.9656 0.9289 0.9289 0.7860 0.6964 0.6964 0.4773 0.4773 0.4794 0.4794 0.4650 0.3651 0.3651 0.1488 0.1488 0.3663 0.3494 0.3113 0.3113 0.2887 0.1674 0.1688 0.1825 0.1925 0.1899 0.2697 0.2315 0.2361 0.2459 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.90081244 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399468.95109713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08172763 PAW double counting = 61905.89191881 -60285.27373048 entropy T*S EENTRO = 0.00172128 eigenvalues EBANDS = -2573.99793076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52275540 eV energy without entropy = -417.52447668 energy(sigma->0) = -417.52332916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12192 total energy-change (2. order) :-0.2207029E-01 (-0.3993265E-03) number of electron 674.0000015 magnetization -0.2343985 augmentation part 200.1901425 magnetization -0.0362965 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.035330 electrons x Angstroem Tr[quadrupol] -14399.807637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 1.061830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43202E-01 rms(broyden)= 0.43201E-01 rms(prec ) = 0.47062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4199 22.7383 7.3085 2.5273 2.5273 2.8375 2.0977 1.5332 1.4510 1.4510 0.9699 0.9699 1.0080 1.0080 0.7846 0.7132 0.7132 0.4991 0.4991 0.5075 0.5075 0.3900 0.3900 0.3831 0.3831 0.1539 0.1539 0.3485 0.3320 0.1674 0.1688 0.1826 0.1934 0.1899 0.3122 0.3003 0.2890 0.2681 0.2313 0.2361 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.71397636 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399480.83486347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09884559 PAW double counting = 61893.52630802 -60272.84566623 entropy T*S EENTRO = 0.00230063 eigenvalues EBANDS = -2561.02954941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54482568 eV energy without entropy = -417.54712632 energy(sigma->0) = -417.54559256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11103 total energy-change (2. order) :-0.4399364E-01 (-0.1622795E-03) number of electron 674.0000015 magnetization 0.0419357 augmentation part 200.1827707 magnetization 0.1479366 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.049081 electrons x Angstroem Tr[quadrupol] -14399.440774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction 1.621529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23887E-01 rms(broyden)= 0.23887E-01 rms(prec ) = 0.26864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 22.2717 8.5544 2.5596 2.5596 2.8473 1.9390 1.9390 1.5211 1.5211 1.1556 1.1556 0.9831 0.9831 0.7804 0.7160 0.7160 0.5185 0.5185 0.5579 0.5579 0.3937 0.3937 0.3848 0.3848 0.1677 0.1677 0.3489 0.1673 0.1688 0.1831 0.1955 0.1900 0.3294 0.3086 0.3086 0.3074 0.2882 0.2684 0.2314 0.2359 0.2452 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.27364139 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399475.86170155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07128304 PAW double counting = 61894.87700175 -60274.16823372 entropy T*S EENTRO = 0.00202618 eigenvalues EBANDS = -2566.60665923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58881933 eV energy without entropy = -417.59084550 energy(sigma->0) = -417.58949472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11414 total energy-change (2. order) :-0.3683579E-01 (-0.1782341E-03) number of electron 674.0000015 magnetization -0.0464135 augmentation part 200.1754994 magnetization -0.0165242 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.051713 electrons x Angstroem Tr[quadrupol] -14399.180314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction 1.862786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13230E-01 rms(broyden)= 0.13229E-01 rms(prec ) = 0.14418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4316 22.4243 8.9590 2.5343 2.5343 2.8282 2.0622 2.0622 1.5785 1.5785 1.1693 1.1693 0.9818 0.9818 0.7165 0.7165 0.7511 0.5253 0.5253 0.5722 0.5087 0.5087 0.4013 0.4013 0.3816 0.3551 0.3551 0.1792 0.1792 0.3059 0.3059 0.3150 0.1673 0.1688 0.1831 0.1956 0.1902 0.2880 0.2744 0.2670 0.2299 0.2355 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51489024 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399472.39901373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04541966 PAW double counting = 61894.57144249 -60273.83159308 entropy T*S EENTRO = 0.00172132 eigenvalues EBANDS = -2570.35234485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62565511 eV energy without entropy = -417.62737644 energy(sigma->0) = -417.62622889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10599 total energy-change (2. order) :-0.2299992E-01 (-0.4706579E-04) number of electron 674.0000015 magnetization -0.1371166 augmentation part 200.1766150 magnetization -0.0989691 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.044136 electrons x Angstroem Tr[quadrupol] -14399.149865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction 1.589858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14313E-01 rms(broyden)= 0.14312E-01 rms(prec ) = 0.18032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 22.4723 9.5405 2.5289 2.5289 2.7998 2.2044 2.2044 1.5494 1.5494 1.1535 1.1535 0.9799 0.9799 0.7962 0.7962 0.6780 0.6780 0.6751 0.5348 0.5348 0.5554 0.3874 0.3874 0.3894 0.3849 0.1778 0.1778 0.3475 0.3475 0.1673 0.1688 0.1832 0.1962 0.1901 0.3070 0.3070 0.3092 0.2866 0.2809 0.2673 0.2309 0.2356 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.24198386 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399471.64821371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01748975 PAW double counting = 61892.28101945 -60271.53433329 entropy T*S EENTRO = 0.00171368 eigenvalues EBANDS = -2570.83213760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64865504 eV energy without entropy = -417.65036872 energy(sigma->0) = -417.64922626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10974 total energy-change (2. order) :-0.3840140E-01 (-0.5491949E-04) number of electron 674.0000015 magnetization -0.1761483 augmentation part 200.1789220 magnetization -0.1291259 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.034034 electrons x Angstroem Tr[quadrupol] -14399.163649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 1.225963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14519E-01 rms(broyden)= 0.14518E-01 rms(prec ) = 0.17507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3632 19.2379 7.5214 2.5390 2.5390 2.5791 2.1019 2.1019 1.2834 1.2834 1.0978 0.8179 0.8179 0.8810 0.8233 0.7682 0.7682 0.5183 0.5183 0.5316 0.5316 0.5093 0.1012 0.3832 0.3746 0.3586 0.1502 0.1670 0.1684 0.1833 0.2059 0.1901 0.3194 0.3100 0.2945 0.2929 0.2703 0.2358 0.2589 0.2472 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.87811183 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399471.67178732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97245537 PAW double counting = 61890.11843853 -60269.37308260 entropy T*S EENTRO = 0.00168529 eigenvalues EBANDS = -2570.43670037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68705644 eV energy without entropy = -417.68874173 energy(sigma->0) = -417.68761820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10637 total energy-change (2. order) :-0.1732524E-01 (-0.2282896E-04) number of electron 674.0000015 magnetization -0.0902301 augmentation part 200.1801472 magnetization -0.0339195 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.028289 electrons x Angstroem Tr[quadrupol] -14399.190471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 1.103420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13406E-01 rms(broyden)= 0.13406E-01 rms(prec ) = 0.15461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 18.8140 8.6063 2.5400 2.5400 2.5786 2.1752 2.1752 1.3431 1.3431 1.3636 0.8352 0.8352 0.9219 0.7758 0.7758 0.7410 0.5683 0.5683 0.5226 0.5226 0.5084 0.0896 0.3820 0.3820 0.3614 0.1545 0.1671 0.1684 0.1825 0.1904 0.2021 0.3392 0.3193 0.2968 0.2862 0.2862 0.2674 0.2356 0.2532 0.2471 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.75557858 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399472.39210969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95278595 PAW double counting = 61890.45284130 -60269.72206312 entropy T*S EENTRO = 0.00184668 eigenvalues EBANDS = -2569.57708421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70438168 eV energy without entropy = -417.70622836 energy(sigma->0) = -417.70499724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11623 total energy-change (2. order) :-0.3453063E-01 (-0.3855470E-04) number of electron 674.0000015 magnetization -0.1213445 augmentation part 200.1781516 magnetization -0.0899408 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.028883 electrons x Angstroem Tr[quadrupol] -14399.198268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 2.074509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75532E-02 rms(broyden)= 0.75525E-02 rms(prec ) = 0.79903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 19.1226 8.8634 2.5456 2.5456 2.6101 2.2833 2.2833 1.4940 1.3724 1.3724 0.8443 0.8443 0.9217 0.7982 0.7982 0.6600 0.6190 0.6190 0.5409 0.5409 0.5219 0.5120 0.0845 0.3931 0.3713 0.3601 0.1548 0.1671 0.1685 0.1832 0.1908 0.1908 0.3312 0.3137 0.2963 0.2892 0.2741 0.2653 0.2370 0.2415 0.2468 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.72666674 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399472.71886893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92517598 PAW double counting = 61892.12641699 -60271.39977998 entropy T*S EENTRO = 0.00173922 eigenvalues EBANDS = -2570.22408514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73891231 eV energy without entropy = -417.74065153 energy(sigma->0) = -417.73949205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10078 total energy-change (2. order) :-0.1992199E-01 (-0.1834753E-04) number of electron 674.0000015 magnetization -0.1044589 augmentation part 200.1786442 magnetization -0.0697875 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.017908 electrons x Angstroem Tr[quadrupol] -14399.246190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 1.499946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72976E-02 rms(broyden)= 0.72973E-02 rms(prec ) = 0.80514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 19.1104 9.5468 2.5416 2.5416 2.6648 2.4382 2.4382 1.5733 1.2872 1.2872 0.8743 0.8743 0.9661 0.9661 0.8560 0.7281 0.7281 0.5495 0.5495 0.5768 0.5768 0.5165 0.0764 0.4619 0.3827 0.3652 0.3652 0.1566 0.1673 0.1684 0.1822 0.1911 0.1911 0.3135 0.3135 0.2964 0.2899 0.2724 0.2638 0.2366 0.2409 0.2463 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15211909 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399474.06825541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90649569 PAW double counting = 61891.42549766 -60270.70139798 entropy T*S EENTRO = 0.00177734 eigenvalues EBANDS = -2568.29889352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75883430 eV energy without entropy = -417.76061165 energy(sigma->0) = -417.75942675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10282 total energy-change (2. order) :-0.9036509E-02 (-0.1688757E-04) number of electron 674.0000015 magnetization -0.0119422 augmentation part 200.1791091 magnetization 0.0166109 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.005873 electrons x Angstroem Tr[quadrupol] -14399.304788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.456866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76094E-02 rms(broyden)= 0.76092E-02 rms(prec ) = 0.96521E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4140 18.7565 11.3525 2.4526 2.4526 2.8495 2.5264 2.5264 1.6560 1.2554 1.2554 1.2358 1.2358 0.8626 0.8626 0.8187 0.7399 0.7399 0.5571 0.5571 0.5793 0.5793 0.5461 0.0719 0.4953 0.3790 0.3790 0.3728 0.1575 0.1673 0.1684 0.1822 0.1911 0.1911 0.3413 0.3163 0.3146 0.2960 0.2887 0.2721 0.2634 0.2370 0.2401 0.2462 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10904762 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399475.96505146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89951944 PAW double counting = 61890.42243465 -60269.69749733 entropy T*S EENTRO = 0.00178360 eigenvalues EBANDS = -2565.36193014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76787081 eV energy without entropy = -417.76965441 energy(sigma->0) = -417.76846534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10293 total energy-change (2. order) :-0.3299504E-02 (-0.1240374E-04) number of electron 674.0000015 magnetization 0.0391813 augmentation part 200.1778784 magnetization 0.0455832 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.000245 electrons x Angstroem Tr[quadrupol] -14399.339921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45169E-02 rms(broyden)= 0.45166E-02 rms(prec ) = 0.65993E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2987 12.3100 12.3100 2.8041 2.8041 1.7322 1.7322 1.8253 1.6328 1.6328 1.0843 1.0843 0.7672 0.7672 0.8058 0.6711 0.6711 0.0658 0.5955 0.5076 0.5076 0.5188 0.4303 0.3945 0.1587 0.1673 0.1686 0.1828 0.1908 0.3658 0.3538 0.2231 0.3191 0.2375 0.2452 0.2506 0.2626 0.2720 0.3019 0.2970 0.2970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64114949 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399477.22441986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89992907 PAW double counting = 61890.39609968 -60269.66701384 entropy T*S EENTRO = 0.00175556 eigenvalues EBANDS = -2563.64249324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77117031 eV energy without entropy = -417.77292587 energy(sigma->0) = -417.77175550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8386 total energy-change (2. order) :-0.8114236E-03 (-0.4261044E-05) number of electron 674.0000015 magnetization 0.0144804 augmentation part 200.1769845 magnetization 0.0089152 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.000604 electrons x Angstroem Tr[quadrupol] -14399.343111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.018166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31418E-02 rms(broyden)= 0.31415E-02 rms(prec ) = 0.33577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2861 12.2493 12.2493 3.0110 2.8882 1.7897 1.7897 1.8235 1.4919 1.4919 1.1809 1.1809 0.8258 0.8258 0.8082 0.7110 0.6689 0.6689 0.5145 0.5145 0.0560 0.5097 0.4190 0.4190 0.3848 0.3584 0.3584 0.1601 0.1672 0.1687 0.1907 0.1819 0.3176 0.2995 0.2956 0.2235 0.2372 0.2452 0.2500 0.2692 0.2692 0.2650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67034838 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399477.50873580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90134268 PAW double counting = 61890.89077857 -60270.15919978 entropy T*S EENTRO = 0.00176018 eigenvalues EBANDS = -2563.39209879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77198174 eV energy without entropy = -417.77374192 energy(sigma->0) = -417.77256847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7036 total energy-change (2. order) :-0.4645670E-03 (-0.1948572E-05) number of electron 674.0000015 magnetization 0.0061649 augmentation part 200.1772493 magnetization 0.0045734 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.001891 electrons x Angstroem Tr[quadrupol] -14399.397593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.051197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15307E-02 rms(broyden)= 0.15303E-02 rms(prec ) = 0.17114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2825 12.3561 12.3561 3.4070 2.6551 1.7639 1.7639 1.8687 1.4588 1.4588 1.2620 1.2620 0.8703 0.8703 0.8171 0.7755 0.6769 0.6769 0.0521 0.5730 0.4776 0.4776 0.5051 0.4804 0.4037 0.3678 0.3678 0.1602 0.1673 0.1688 0.1825 0.1899 0.3373 0.3196 0.2995 0.2957 0.2231 0.2718 0.2626 0.2529 0.2375 0.2479 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60098532 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399478.47105838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90105067 PAW double counting = 61890.46446309 -60269.73174321 entropy T*S EENTRO = 0.00175467 eigenvalues EBANDS = -2562.36172128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77244631 eV energy without entropy = -417.77420097 energy(sigma->0) = -417.77303119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6614 total energy-change (2. order) :-0.3054479E-03 (-0.8259540E-06) number of electron 674.0000015 magnetization 0.0182457 augmentation part 200.1773993 magnetization 0.0178404 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.003252 electrons x Angstroem Tr[quadrupol] -14399.421247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.088021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90514E-03 rms(broyden)= 0.90475E-03 rms(prec ) = 0.10130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 12.4868 12.4868 3.6496 2.3091 2.3091 1.7049 1.7049 1.6689 1.6689 1.1753 1.1753 0.9522 0.9522 0.8400 0.8204 0.8204 0.6516 0.6516 0.4950 0.4950 0.0662 0.5003 0.4828 0.4241 0.3860 0.3641 0.1576 0.1898 0.1829 0.1672 0.1687 0.3354 0.3261 0.3118 0.2979 0.2979 0.2231 0.2712 0.2609 0.2375 0.2511 0.2453 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56416077 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399478.90169093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90116767 PAW double counting = 61890.25896966 -60269.52490177 entropy T*S EENTRO = 0.00175674 eigenvalues EBANDS = -2561.89603672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77275175 eV energy without entropy = -417.77450849 energy(sigma->0) = -417.77333733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6691 total energy-change (2. order) :-0.3925856E-03 (-0.7619593E-06) number of electron 674.0000015 magnetization 0.0048129 augmentation part 200.1771873 magnetization 0.0015310 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.004317 electrons x Angstroem Tr[quadrupol] -14399.436706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.129745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11087E-02 rms(broyden)= 0.11084E-02 rms(prec ) = 0.13515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3077 12.7694 12.7694 4.1089 2.4123 2.4123 1.7396 1.7396 1.6709 1.6709 1.3137 1.3137 1.0191 0.8835 0.8835 0.8268 0.8268 0.6447 0.6447 0.5009 0.5009 0.5292 0.5292 0.0660 0.4711 0.4160 0.3749 0.3635 0.3434 0.1563 0.1899 0.1829 0.1672 0.1687 0.3203 0.3022 0.2943 0.2821 0.2708 0.2225 0.2598 0.2513 0.2445 0.2443 0.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52243686 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399479.27678115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90201764 PAW double counting = 61890.28092487 -60269.54502984 entropy T*S EENTRO = 0.00176420 eigenvalues EBANDS = -2561.48229974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77314434 eV energy without entropy = -417.77490854 energy(sigma->0) = -417.77373241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6001 total energy-change (2. order) :-0.3561494E-03 (-0.5113308E-06) number of electron 674.0000015 magnetization -0.0088612 augmentation part 200.1772501 magnetization -0.0095655 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.006123 electrons x Angstroem Tr[quadrupol] -14399.462177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.220549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11822E-02 rms(broyden)= 0.11819E-02 rms(prec ) = 0.16811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2603 11.0006 11.0006 4.2146 2.1562 2.1562 1.8871 1.8871 1.7066 0.9852 0.9852 0.8148 0.8148 0.8514 0.7955 0.7955 0.6755 0.6755 0.5317 0.5317 0.5463 0.0605 0.4464 0.4464 0.3740 0.3740 0.1582 0.1817 0.1680 0.1667 0.3447 0.3170 0.2249 0.3005 0.2945 0.2374 0.2416 0.2483 0.2639 0.2711 0.2798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.43163262 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399479.78779629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90218365 PAW double counting = 61890.29753800 -60269.56200120 entropy T*S EENTRO = 0.00175887 eigenvalues EBANDS = -2560.88063896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77350049 eV energy without entropy = -417.77525935 energy(sigma->0) = -417.77408678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6062 total energy-change (2. order) :-0.2168746E-03 (-0.3281244E-06) number of electron 674.0000015 magnetization -0.0010263 augmentation part 200.1773657 magnetization 0.0009137 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.006969 electrons x Angstroem Tr[quadrupol] -14399.477493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.271828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98111E-03 rms(broyden)= 0.98077E-03 rms(prec ) = 0.12552E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2541 11.0283 11.0283 4.5716 2.2255 2.0541 2.0541 1.9294 1.6510 0.9884 0.9884 0.9316 0.9316 0.7456 0.7456 0.7839 0.6774 0.6774 0.5268 0.5268 0.0579 0.5409 0.4845 0.4845 0.3954 0.1589 0.1679 0.1666 0.1816 0.3671 0.3508 0.3279 0.2245 0.3083 0.3045 0.2923 0.2771 0.2684 0.2636 0.2375 0.2425 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.38035300 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399480.07086953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90198180 PAW double counting = 61890.25281416 -60269.51785954 entropy T*S EENTRO = 0.00176425 eigenvalues EBANDS = -2560.54572432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77371736 eV energy without entropy = -417.77548161 energy(sigma->0) = -417.77430545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3979 total energy-change (2. order) :-0.6554573E-04 (-0.1330161E-06) number of electron 674.0000015 magnetization 0.0016289 augmentation part 200.1772323 magnetization 0.0017436 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.007504 electrons x Angstroem Tr[quadrupol] -14399.486585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.315096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56877E-03 rms(broyden)= 0.56821E-03 rms(prec ) = 0.78367E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2520 11.0863 11.0863 4.7211 2.2911 2.2911 2.0147 1.7842 1.7842 1.0172 1.0172 0.9801 0.9801 0.8858 0.7426 0.7426 0.6827 0.6827 0.5335 0.5335 0.5574 0.5574 0.0579 0.4755 0.4027 0.1600 0.1678 0.1664 0.1817 0.3670 0.3496 0.3496 0.2189 0.3161 0.3019 0.2980 0.2808 0.2736 0.2639 0.2372 0.2420 0.2484 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.33708462 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399480.31483008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90266937 PAW double counting = 61890.37175844 -60269.63700833 entropy T*S EENTRO = 0.00176111 eigenvalues EBANDS = -2560.25904086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77378291 eV energy without entropy = -417.77554402 energy(sigma->0) = -417.77436995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3919 total energy-change (2. order) :-0.8341201E-04 (-0.1059173E-06) number of electron 674.0000015 magnetization 0.0018261 augmentation part 200.1771749 magnetization 0.0013714 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.007854 electrons x Angstroem Tr[quadrupol] -14399.493702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.353232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28437E-03 rms(broyden)= 0.28325E-03 rms(prec ) = 0.37180E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2540 11.0823 11.0823 4.8631 2.4527 2.4527 1.9102 1.7761 1.7761 1.2407 1.2407 1.0055 1.0055 0.8503 0.8503 0.6869 0.6869 0.6725 0.6725 0.0567 0.5244 0.5244 0.5014 0.4599 0.4599 0.4135 0.1601 0.1678 0.1663 0.1818 0.3697 0.3491 0.3491 0.2176 0.3165 0.2984 0.2984 0.2819 0.2751 0.2639 0.2372 0.2409 0.2484 0.2533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29894840 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399480.49632153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90305961 PAW double counting = 61890.43657293 -60269.70206289 entropy T*S EENTRO = 0.00176415 eigenvalues EBANDS = -2560.03964981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77386632 eV energy without entropy = -417.77563047 energy(sigma->0) = -417.77445437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3268 total energy-change (2. order) :-0.5227766E-04 (-0.6689995E-07) number of electron 674.0000015 magnetization 0.0006916 augmentation part 200.1771396 magnetization 0.0003365 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.008409 electrons x Angstroem Tr[quadrupol] -14399.501228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.428378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26772E-03 rms(broyden)= 0.26655E-03 rms(prec ) = 0.34816E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2597 11.1351 11.1351 5.0444 2.7682 2.3230 1.9044 1.9044 1.6954 1.6954 1.0131 1.0131 1.1681 0.7169 0.7169 0.8326 0.7514 0.7514 0.7224 0.6557 0.5247 0.5247 0.0597 0.4862 0.4862 0.4008 0.4008 0.1586 0.1678 0.1662 0.1820 0.1943 0.3622 0.3493 0.3245 0.3028 0.3028 0.2880 0.2833 0.2756 0.2640 0.2361 0.2517 0.2457 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.22380238 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399480.70708700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90341327 PAW double counting = 61890.45191297 -60269.71778451 entropy T*S EENTRO = 0.00176229 eigenvalues EBANDS = -2559.75376082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77391860 eV energy without entropy = -417.77568089 energy(sigma->0) = -417.77450603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3272 total energy-change (2. order) :-0.5276826E-04 (-0.5427395E-07) number of electron 674.0000015 magnetization 0.0013579 augmentation part 200.1771432 magnetization 0.0013216 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.008668 electrons x Angstroem Tr[quadrupol] -14399.505719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.467382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18694E-03 rms(broyden)= 0.18527E-03 rms(prec ) = 0.23393E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1578 8.9860 8.2007 3.7017 2.8339 2.5641 2.0291 1.9123 1.4866 1.3564 1.1266 0.7183 0.7183 0.8496 0.8496 0.7297 0.7297 0.6120 0.6120 0.0320 0.4727 0.4727 0.4024 0.4024 0.3889 0.1676 0.1663 0.1834 0.3695 0.2031 0.3184 0.3184 0.3106 0.2364 0.2418 0.2460 0.2523 0.2846 0.2846 0.2687 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.18479805 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399480.82497386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90353600 PAW double counting = 61890.45026915 -60269.71636476 entropy T*S EENTRO = 0.00176305 eigenvalues EBANDS = -2559.59682182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77397137 eV energy without entropy = -417.77573442 energy(sigma->0) = -417.77455905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2852 total energy-change (2. order) :-0.1527630E-04 (-0.2922399E-07) number of electron 674.0000015 magnetization 0.0020498 augmentation part 200.1771349 magnetization 0.0019121 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.008890 electrons x Angstroem Tr[quadrupol] -14399.508256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.505930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19869E-03 rms(broyden)= 0.19712E-03 rms(prec ) = 0.24173E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1725 9.0058 9.0058 3.7167 3.0304 2.3053 2.3053 1.9968 1.4951 1.3909 1.1524 0.6962 0.6962 0.9190 0.8427 0.8006 0.8006 0.6460 0.0290 0.6038 0.5332 0.4876 0.4876 0.4101 0.3865 0.3657 0.1676 0.1663 0.1837 0.1870 0.2138 0.3221 0.3147 0.3115 0.2852 0.2845 0.2682 0.2710 0.2406 0.2529 0.2459 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14625054 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399480.90754664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90366364 PAW double counting = 61890.45031260 -60269.71644759 entropy T*S EENTRO = 0.00176274 eigenvalues EBANDS = -2559.47580476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77398664 eV energy without entropy = -417.77574938 energy(sigma->0) = -417.77457422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2844 total energy-change (2. order) :-0.2069423E-04 (-0.2471375E-07) number of electron 674.0000015 magnetization 0.0011706 augmentation part 200.1771384 magnetization 0.0008333 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.009021 electrons x Angstroem Tr[quadrupol] -14399.508697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.540276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17619E-03 rms(broyden)= 0.17442E-03 rms(prec ) = 0.21743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1655 8.9922 8.9922 3.7494 3.1077 2.3723 2.3723 1.9862 1.5717 1.4168 1.1887 1.0387 0.6983 0.6983 0.7991 0.7991 0.8196 0.6387 0.6291 0.6291 0.0254 0.4719 0.4719 0.4303 0.1676 0.1661 0.1760 0.1822 0.3775 0.3775 0.3601 0.2083 0.3192 0.3150 0.3138 0.2889 0.2390 0.2464 0.2458 0.2521 0.2770 0.2681 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11190382 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399480.94731059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90372114 PAW double counting = 61890.43413667 -60269.70022700 entropy T*S EENTRO = 0.00176307 eigenvalues EBANDS = -2559.40181727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77400734 eV energy without entropy = -417.77577040 energy(sigma->0) = -417.77459503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2655 total energy-change (2. order) :-0.1102791E-04 (-0.1891986E-07) number of electron 674.0000015 magnetization -0.0007406 augmentation part 200.1771485 magnetization -0.0008987 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.009188 electrons x Angstroem Tr[quadrupol] -14399.509891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.577684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97716E-04 rms(broyden)= 0.94485E-04 rms(prec ) = 0.12313E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1663 9.2818 8.4652 3.7622 3.2227 2.5367 2.2713 1.9589 1.8643 1.4203 1.4203 1.0744 0.7012 0.7012 0.8248 0.8248 0.7827 0.7827 0.6706 0.6104 0.0323 0.5609 0.4857 0.4857 0.3926 0.3926 0.1829 0.1661 0.1676 0.1725 0.3685 0.2071 0.3346 0.3201 0.3150 0.3043 0.2392 0.2461 0.2457 0.2521 0.2873 0.2783 0.2677 0.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07449563 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399480.99559278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90373357 PAW double counting = 61890.40117620 -60269.66717111 entropy T*S EENTRO = 0.00176361 eigenvalues EBANDS = -2559.31624631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77401836 eV energy without entropy = -417.77578198 energy(sigma->0) = -417.77460624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2674 total energy-change (2. order) :-0.8041876E-05 (-0.2083849E-07) number of electron 674.0000015 magnetization -0.0007406 augmentation part 200.1771485 magnetization -0.0008987 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.009018 electrons x Angstroem Tr[quadrupol] -14399.526473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.297935 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35424462 Ewald energy TEWEN = 349591.87318951 -Hartree energ DENC = -399481.03374801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90369066 PAW double counting = 61890.35807053 -60269.62394991 entropy T*S EENTRO = 0.00176470 eigenvalues EBANDS = -2559.55792184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77402641 eV energy without entropy = -417.77579110 energy(sigma->0) = -417.77461464 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8837 2 -73.8830 3 -73.8855 4 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0.00000 408 5.3181 0.00000 409 5.3232 0.00000 410 5.3616 0.00000 411 5.3698 0.00000 412 5.3999 0.00000 413 5.4835 0.00000 414 5.5255 0.00000 415 5.6920 0.00000 416 5.7736 0.00000 417 5.8491 0.00000 418 5.8630 0.00000 419 5.8791 0.00000 420 5.9125 0.00000 421 5.9718 0.00000 422 6.0361 0.00000 423 6.1115 0.00000 424 6.2579 0.00000 425 6.3166 0.00000 426 6.3806 0.00000 427 6.3965 0.00000 428 6.4294 0.00000 429 6.4450 0.00000 430 6.5417 0.00000 431 6.6619 0.00000 432 6.8050 0.00000 433 6.8165 0.00000 434 6.8648 0.00000 435 6.8810 0.00000 436 7.0073 0.00000 437 7.0250 0.00000 438 7.0584 0.00000 439 7.1052 0.00000 440 7.1516 0.00000 441 7.1644 0.00000 442 7.1890 0.00000 443 7.2322 0.00000 444 7.2478 0.00000 445 7.3108 0.00000 446 7.3475 0.00000 447 7.4341 0.00000 448 7.4828 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.1632 1.00000 2 -22.2842 1.00000 3 -21.4705 1.00000 4 -20.6417 1.00000 5 -10.3530 1.00000 6 -9.9633 1.00000 7 -9.5959 1.00000 8 -9.5551 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| | | 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 !!! | | | | 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) -37.64814 E6 (eV) : -19.8912 E8 (eV) : -17.7569 % 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 385208.16709384474.94695************ -191.76858 301.52861 131.36739 Hartree395403.24089394823.31279************ -71.75424 210.24260 172.87351 E(xc) -2990.94055 -2991.65562 -3010.61676 -0.48196 0.31847 -0.24483 Local ************************798655.67268 237.01925 -505.36979 -313.39996 n-local 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-.178E+01 -.948E-04 -.467E-04 -.314E-02 ----------------------------------------------------------------------------------------------- -.154E+02 0.992E+01 0.208E+02 0.426E-13 0.142E-12 0.132E-10 0.154E+02 -.992E+01 -.216E+02 -.757E-03 -.408E-03 0.727E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08765 6.40204 29.03845 -0.005939 0.006080 -0.052829 9.70213 8.80174 29.03833 -0.000801 -0.004073 -0.056431 8.31669 6.40200 29.03875 0.004748 0.007410 -0.052565 6.93036 8.80217 29.03662 -0.003208 0.004257 -0.075629 12.47313 4.00088 29.03847 0.002016 0.000903 -0.033698 11.08647 1.60023 29.03621 0.000372 0.006358 -0.065572 9.70205 4.00109 29.03665 0.000244 -0.003670 -0.071204 2.77215 1.60068 29.03833 -0.001650 0.007418 -0.040094 15.24555 8.80354 29.03692 -0.002298 0.002859 -0.064051 13.85955 6.40277 29.03870 -0.003242 -0.001103 -0.033152 12.47401 8.80228 29.03671 0.001559 0.003775 -0.066587 5.54474 6.40255 29.03908 -0.000991 0.002281 -0.037884 8.31759 1.60029 29.03642 0.000991 0.002739 -0.067450 6.93131 4.00111 29.03892 -0.001782 0.002564 -0.040857 5.54537 1.60039 29.03861 -0.004184 0.002346 -0.036571 4.15865 4.00137 29.03702 -0.005574 0.001401 -0.042600 12.47353 7.19986 2.27400 0.005283 -0.008455 -0.025555 11.08906 4.80178 2.27346 0.007859 -0.007616 -0.030621 9.70234 7.20103 2.27732 0.003502 -0.004134 -0.006347 2.77602 4.79822 2.28168 0.004580 -0.005574 0.009226 5.54336 0.00009 2.27356 -0.001396 -0.002870 -0.028214 4.15729 2.40404 2.28026 -0.000224 -0.003433 0.003727 2.77413 0.00056 2.27281 0.005237 0.001268 -0.035223 1.39287 2.40372 2.27750 0.023551 0.008345 -0.012005 8.31668 4.80218 2.27316 0.000353 -0.007957 -0.032832 6.93139 7.20125 2.27360 -0.001058 -0.003707 -0.023521 5.54086 4.79890 2.27930 0.000233 -0.005799 -0.008787 4.15856 7.19605 2.27584 0.000706 -0.021054 -0.020373 9.70356 2.39888 2.27347 0.008112 0.003739 -0.026092 8.31742 0.00114 2.27359 -0.002469 -0.004438 -0.032310 6.92600 2.40255 2.27521 -0.015966 0.005495 -0.025765 0.00098 0.00134 2.27282 0.013643 -0.001467 -0.039844 5.53555 3.19871 4.53664 0.011130 -0.003231 0.080347 4.16104 5.58865 4.54312 0.005321 0.013235 0.085701 2.78569 3.20206 4.54988 -0.009549 -0.009150 0.084347 12.47470 5.59697 4.52528 -0.006481 0.001767 0.078355 6.93662 0.79696 4.51884 0.002820 0.001030 0.059284 11.09278 7.99685 4.52263 0.004330 0.004706 0.059279 4.16023 0.79189 4.52270 -0.000579 -0.004810 0.074529 13.86514 7.99736 4.51816 0.002156 0.003579 0.056673 9.70382 5.59311 4.52616 -0.002186 -0.006798 0.061303 8.32233 3.18973 4.51336 -0.005637 0.001393 0.057253 6.93473 5.59967 4.52002 0.007228 0.001711 0.068780 11.09283 3.19334 4.51860 -0.005517 -0.001933 0.063958 8.31637 7.99654 4.52419 -0.007476 0.001692 0.058870 1.38677 0.79775 4.51781 -0.001624 -0.003550 0.059801 5.54296 8.00000 4.51622 0.000046 0.000727 0.053262 9.70480 0.79507 4.52901 0.001755 0.000462 0.050313 6.95832 3.98687 6.78357 -0.006152 -0.010155 -0.056422 5.55756 1.56603 6.81190 -0.002459 0.002629 0.010949 4.16183 3.98108 6.87447 -0.015810 0.004039 -0.001458 8.32428 1.58517 6.83200 -0.002117 -0.002577 0.007823 5.55997 6.40740 6.81154 -0.011351 -0.001965 0.013243 15.24975 8.79151 6.82484 0.001078 0.001786 0.002821 13.85297 6.40403 6.81839 0.004296 -0.003228 0.009204 12.47982 8.78777 6.82176 -0.001597 0.001649 0.002636 2.76794 1.56733 6.81393 0.003175 0.007264 0.014777 12.45700 3.99088 6.81776 0.004269 -0.001868 0.007346 11.09011 1.58733 6.82441 -0.002589 -0.000722 0.008253 9.70946 3.98833 6.82670 0.003976 0.002758 0.006383 9.70623 8.78258 6.82292 -0.004259 0.000677 0.000408 8.32429 6.39079 6.83658 -0.000082 0.001590 0.017202 6.93416 8.78819 6.82120 0.000742 -0.001492 0.000120 11.08817 6.39088 6.82549 -0.001037 -0.001366 0.000067 7.21728 3.37545 9.61722 0.119847 0.114809 -0.193801 7.22542 4.90799 9.21659 0.067070 -0.150003 -0.120802 5.16964 4.13672 9.38774 -0.051735 -0.027415 -0.174220 3.77652 4.89414 9.32519 -0.103977 0.058012 0.019706 6.72757 4.21816 9.72168 -0.200015 0.021158 -0.338685 4.20322 4.04050 9.11920 -0.213154 -0.037617 0.024055 8.46883 4.49764 11.74198 -0.183686 0.076422 0.362510 6.45120 5.74104 12.50328 -0.225087 0.510507 -0.034024 7.04830 4.50302 12.07150 0.792710 -0.549608 0.531565 ----------------------------------------------------------------------------------- total drift: -0.000159 0.000228 0.007069 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4221620038 eV energy without entropy= -455.4239267006 energy(sigma->0) = -455.42275024 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.202 7.793 2 0.376 0.215 7.203 7.793 3 0.376 0.215 7.202 7.793 4 0.375 0.215 7.203 7.793 5 0.375 0.214 7.203 7.792 6 0.375 0.214 7.205 7.794 7 0.375 0.215 7.203 7.793 8 0.375 0.214 7.203 7.793 9 0.375 0.214 7.205 7.794 10 0.375 0.214 7.203 7.793 11 0.375 0.214 7.203 7.793 12 0.375 0.215 7.203 7.793 13 0.375 0.214 7.205 7.794 14 0.375 0.215 7.203 7.793 15 0.375 0.214 7.203 7.793 16 0.376 0.214 7.203 7.793 17 0.366 0.275 7.198 7.839 18 0.366 0.275 7.199 7.839 19 0.366 0.275 7.197 7.839 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.839 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.199 7.840 24 0.365 0.274 7.202 7.841 25 0.366 0.275 7.198 7.839 26 0.367 0.275 7.198 7.839 27 0.366 0.275 7.198 7.838 28 0.365 0.274 7.201 7.841 29 0.367 0.275 7.196 7.838 30 0.366 0.275 7.196 7.838 31 0.365 0.274 7.202 7.841 32 0.366 0.275 7.196 7.838 33 0.366 0.275 7.197 7.839 34 0.366 0.274 7.197 7.837 35 0.366 0.275 7.194 7.836 36 0.366 0.274 7.198 7.838 37 0.366 0.274 7.199 7.839 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.199 7.839 40 0.366 0.274 7.199 7.839 41 0.365 0.273 7.199 7.837 42 0.367 0.275 7.198 7.840 43 0.366 0.274 7.199 7.840 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.199 7.838 46 0.366 0.274 7.198 7.838 47 0.366 0.274 7.199 7.840 48 0.366 0.274 7.200 7.840 49 0.377 0.223 7.215 7.815 50 0.375 0.214 7.210 7.800 51 0.355 0.239 7.167 7.761 52 0.376 0.216 7.204 7.796 53 0.376 0.215 7.212 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.215 7.210 7.801 56 0.376 0.217 7.200 7.793 57 0.374 0.212 7.209 7.795 58 0.375 0.213 7.208 7.797 59 0.376 0.215 7.202 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.201 7.793 62 0.377 0.217 7.204 7.798 63 0.376 0.216 7.200 7.793 64 0.376 0.216 7.200 7.793 65 1.154 0.614 0.349 2.118 66 1.138 0.620 0.342 2.100 67 1.137 0.739 0.338 2.214 68 1.172 0.626 0.351 2.149 69 0.147 0.644 0.000 0.791 70 0.147 0.640 0.000 0.787 71 0.155 0.624 0.000 0.779 72 0.155 0.624 0.000 0.779 73 0.522 0.695 0.113 1.330 -------------------------------------------------- tot 29.44 21.51 462.34 513.29 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): 6573.425 User time (sec): 5157.834 System time (sec): 1415.590 Elapsed time (sec): 6579.633 Maximum memory used (kb): 220368. Average memory used (kb): N/A Minor page faults: 405447 Major page faults: 10 Voluntary context switches: 3701