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 2024.10.04 05:59:22 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 0.666 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.417 0.917 0.999- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.166 0.917 0.999- 12 2.77 8 2.77 9 2.77 6 2.77 3 2.77 2 2.77 32 2.80 23 2.80 26 2.80 5 0.917 0.417 0.999- 8 2.77 7 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.916 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.80 32 2.80 24 2.81 7 0.667 0.417 0.999- 6 2.77 13 2.77 14 2.77 5 2.77 1 2.77 3 2.77 25 2.80 29 2.80 18 2.80 8 0.166 0.167 0.999- 5 2.77 4 2.77 16 2.77 6 2.77 15 2.77 2 2.77 23 2.80 24 2.80 22 2.81 9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.80 32 2.80 28 2.81 10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 16 2.77 9 2.77 5 2.77 17 2.80 28 2.80 20 2.81 11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.80 21 2.80 17 2.80 12 0.167 0.667 0.999- 4 2.77 10 2.77 3 2.77 9 2.77 16 2.77 14 2.77 28 2.80 26 2.80 27 2.81 13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.81 14 0.417 0.417 0.999- 7 2.77 15 2.77 13 2.77 3 2.77 16 2.77 12 2.77 25 2.80 31 2.80 27 2.81 15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 8 2.77 31 2.80 21 2.80 22 2.81 16 0.166 0.417 0.999- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.80 20 2.81 22 2.81 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78 30 2.78 10 2.80 1 2.80 11 2.80 18 0.750 0.500 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.500 0.750 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 21 2.77 26 2.77 17 2.77 18 2.77 23 2.77 1 2.80 3 2.80 2 2.80 20 0.001 0.499 0.079- 36 2.76 22 2.76 24 2.76 27 2.76 28 2.77 34 2.77 18 2.77 35 2.78 17 2.78 16 2.81 5 2.81 10 2.81 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.78 15 2.80 2 2.80 11 2.80 22 0.250 0.250 0.079- 24 2.76 33 2.76 20 2.76 39 2.76 27 2.76 31 2.77 35 2.77 23 2.77 21 2.78 16 2.81 8 2.81 15 2.81 23 0.250 1.000 0.078- 46 2.76 39 2.76 21 2.77 45 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.80 2 2.80 4 2.80 24 0.001 0.250 0.079- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 29 2.78 32 2.78 35 2.78 8 2.80 5 2.80 6 2.81 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78 27 2.78 14 2.80 3 2.80 7 2.80 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 12 2.80 3 2.80 4 2.80 27 0.250 0.500 0.079- 43 2.76 20 2.76 22 2.76 28 2.77 31 2.77 34 2.77 33 2.77 25 2.78 26 2.78 16 2.80 14 2.81 12 2.81 28 0.000 0.749 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 10 2.80 12 2.80 9 2.81 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.78 24 2.78 31 2.78 6 2.80 13 2.80 7 2.80 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.78 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.499 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 33 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.80 9 2.80 4 2.80 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.76 27 2.77 39 2.77 31 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.157- 35 2.76 33 2.76 20 2.77 27 2.77 43 2.77 36 2.77 40 2.78 47 2.78 28 2.78 53 2.78 55 2.79 51 2.83 35 0.084 0.333 0.157- 33 2.75 34 2.76 22 2.77 36 2.77 39 2.77 20 2.78 44 2.78 46 2.78 58 2.78 24 2.78 57 2.79 51 2.80 36 0.833 0.583 0.156- 20 2.76 18 2.77 17 2.77 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 2.76 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.78 56 2.81 52 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.79 61 2.80 64 2.80 39 0.334 0.082 0.156- 21 2.76 22 2.76 23 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.79 57 2.79 61 2.80 40 0.834 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.79 56 2.80 54 2.80 41 0.584 0.582 0.156- 18 2.76 25 2.77 19 2.77 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 2.80 42 0.584 0.332 0.156- 29 2.75 31 2.76 49 2.76 25 2.76 37 2.76 48 2.76 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- 27 2.76 25 2.76 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.77 33 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.332 0.156- 24 2.75 29 2.76 46 2.76 18 2.77 42 2.77 48 2.77 41 2.77 36 2.77 35 2.78 58 2.79 60 2.80 59 2.81 45 0.333 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.79 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.76 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 0.156- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.80 63 2.80 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77 44 2.77 59 2.79 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.62 60 2.75 42 2.76 33 2.76 52 2.76 62 2.77 43 2.77 50 2.80 53 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 39 2.79 57 2.79 51 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.65 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.80 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 2.78 43 2.79 47 2.79 55 2.79 49 2.80 51 2.80 54 0.917 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 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 34 2.79 58 2.79 36 2.79 53 2.79 40 2.79 51 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 2.79 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 46 2.79 51 2.79 35 2.79 39 2.79 50 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 44 2.79 55 2.79 51 2.79 36 2.80 57 2.80 59 0.917 0.165 0.235- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 64 2.77 59 2.77 62 2.77 52 2.77 41 2.80 44 2.80 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 2.80 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 2.80 43 2.81 45 2.81 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.79 47 2.80 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 36 2.80 41 2.80 38 2.80 65 0.478 0.353 0.330- 69 0.98 66 1.58 67 2.21 66 0.399 0.513 0.317- 69 1.02 65 1.58 67 2.22 49 2.62 67 0.252 0.432 0.323- 70 1.04 69 1.58 68 1.60 65 2.21 66 2.22 51 2.71 68 0.085 0.513 0.321- 70 0.97 67 1.60 51 2.65 69 0.387 0.439 0.334- 65 0.98 66 1.02 67 1.58 70 0.166 0.423 0.314- 68 0.97 67 1.04 71 0.527 0.469 0.405- 72 0.290 0.591 0.427- 73 0.407 0.471 0.418- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666421040 0.666708240 0.999313160 0.416590560 0.916534790 0.999299310 0.416582110 0.666718640 0.999311570 0.166498850 0.916674800 0.999161360 0.916521780 0.416574610 0.999397940 0.916409390 0.166597530 0.999190580 0.666580200 0.416554150 0.999180850 0.166460120 0.166657190 0.999374400 0.916414560 0.916831790 0.999207530 0.916443580 0.666730100 0.999380800 0.666543760 0.916671610 0.999200940 0.166503290 0.666737540 0.999363040 0.666734540 0.166555500 0.999185580 0.416632440 0.416607500 0.999360450 0.416627890 0.166560300 0.999378750 0.166497350 0.416627900 0.999309620 0.750041950 0.749635080 0.078341380 0.750073100 0.499944290 0.078311700 0.500001200 0.749824170 0.078525920 0.000529060 0.499488340 0.078795510 0.499788120 0.999850020 0.078325270 0.249525030 0.250331730 0.078726890 0.250084090 0.999955600 0.078270970 0.000534350 0.250384000 0.078567560 0.499937360 0.500003630 0.078261070 0.250027750 0.749904920 0.078297470 0.249649930 0.499595890 0.078603800 0.000307920 0.749100700 0.078408110 0.750264620 0.249701160 0.078304440 0.749977850 0.000007940 0.078296970 0.499184190 0.250166660 0.078385910 0.999921230 0.000076520 0.078234940 0.332542350 0.333027670 0.156407080 0.084049840 0.582121350 0.156629130 0.084315130 0.333396590 0.156970610 0.833478580 0.582829080 0.156042190 0.583935990 0.082957650 0.155767120 0.583924770 0.832820380 0.155889020 0.333805540 0.082360060 0.155960210 0.833914200 0.832889800 0.155719190 0.583833060 0.582348360 0.155999130 0.584363440 0.332093240 0.155532570 0.333707010 0.583177310 0.155776900 0.834050610 0.332485580 0.155783530 0.333432150 0.832790310 0.155930370 0.083356190 0.083014040 0.155741280 0.083124520 0.833174190 0.155626800 0.833751840 0.082748710 0.156077940 0.419686500 0.415127250 0.233254330 0.419356760 0.163183570 0.234581010 0.167649820 0.414666180 0.236692920 0.667986110 0.165083090 0.235230100 0.167546950 0.667251000 0.234487520 0.917403390 0.915654090 0.234948680 0.915773230 0.666944740 0.234750070 0.667730430 0.915239280 0.234858050 0.167784470 0.163293540 0.234697930 0.915546300 0.415582710 0.234789100 0.917357180 0.165262730 0.234977280 0.667776450 0.415360120 0.235039420 0.417834080 0.914673370 0.234901260 0.417771290 0.665515290 0.235395060 0.167580240 0.915235130 0.234817550 0.667049700 0.665552680 0.234983490 0.477635390 0.353402510 0.329633850 0.398559530 0.512840710 0.316753820 0.251624110 0.432247580 0.322663120 0.085403040 0.513450160 0.320922720 0.387174830 0.438797630 0.334158230 0.165667970 0.422917880 0.313931420 0.526861850 0.468795690 0.405436710 0.290199080 0.590683690 0.426591980 0.407310990 0.471011710 0.418158910 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 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) 0.66642104 0.66670824 0.99931316 0.41659056 0.91653479 0.99929931 0.41658211 0.66671864 0.99931157 0.16649885 0.91667480 0.99916136 0.91652178 0.41657461 0.99939794 0.91640939 0.16659753 0.99919058 0.66658020 0.41655415 0.99918085 0.16646012 0.16665719 0.99937440 0.91641456 0.91683179 0.99920753 0.91644358 0.66673010 0.99938080 0.66654376 0.91667161 0.99920094 0.16650329 0.66673754 0.99936304 0.66673454 0.16655550 0.99918558 0.41663244 0.41660750 0.99936045 0.41662789 0.16656030 0.99937875 0.16649735 0.41662790 0.99930962 0.75004195 0.74963508 0.07834138 0.75007310 0.49994429 0.07831170 0.50000120 0.74982417 0.07852592 0.00052906 0.49948834 0.07879551 0.49978812 0.99985002 0.07832527 0.24952503 0.25033173 0.07872689 0.25008409 0.99995560 0.07827097 0.00053435 0.25038400 0.07856756 0.49993736 0.50000363 0.07826107 0.25002775 0.74990492 0.07829747 0.24964993 0.49959589 0.07860380 0.00030792 0.74910070 0.07840811 0.75026462 0.24970116 0.07830444 0.74997785 0.00000794 0.07829697 0.49918419 0.25016666 0.07838591 0.99992123 0.00007652 0.07823494 0.33254235 0.33302767 0.15640708 0.08404984 0.58212135 0.15662913 0.08431513 0.33339659 0.15697061 0.83347858 0.58282908 0.15604219 0.58393599 0.08295765 0.15576712 0.58392477 0.83282038 0.15588902 0.33380554 0.08236006 0.15596021 0.83391420 0.83288980 0.15571919 0.58383306 0.58234836 0.15599913 0.58436344 0.33209324 0.15553257 0.33370701 0.58317731 0.15577690 0.83405061 0.33248558 0.15578353 0.33343215 0.83279031 0.15593037 0.08335619 0.08301404 0.15574128 0.08312452 0.83317419 0.15562680 0.83375184 0.08274871 0.15607794 0.41968650 0.41512725 0.23325433 0.41935676 0.16318357 0.23458101 0.16764982 0.41466618 0.23669292 0.66798611 0.16508309 0.23523010 0.16754695 0.66725100 0.23448752 0.91740339 0.91565409 0.23494868 0.91577323 0.66694474 0.23475007 0.66773043 0.91523928 0.23485805 0.16778447 0.16329354 0.23469793 0.91554630 0.41558271 0.23478910 0.91735718 0.16526273 0.23497728 0.66777645 0.41536012 0.23503942 0.41783408 0.91467337 0.23490126 0.41777129 0.66551529 0.23539506 0.16758024 0.91523513 0.23481755 0.66704970 0.66555268 0.23498349 0.47763539 0.35340251 0.32963385 0.39855953 0.51284071 0.31675382 0.25162411 0.43224758 0.32266312 0.08540304 0.51345016 0.32092272 0.38717483 0.43879763 0.33415823 0.16566797 0.42291788 0.31393142 0.52686185 0.46879569 0.40543671 0.29019908 0.59068369 0.42659198 0.40731099 0.47101171 0.41815891 position of ions in cartesian coordinates (Angst): 11.08440722 6.40142387 29.03245565 9.69946266 8.80014274 29.03205328 8.31452564 6.40152372 29.03240946 6.92749702 8.80148706 29.02804550 12.47064584 3.99975655 29.03491872 11.08366434 1.59959236 29.02889441 9.69945512 3.99956010 29.02861173 2.76938250 1.60016518 29.03423482 15.24260777 8.80299440 29.02938685 13.85650330 6.40163376 29.03442076 12.47142725 8.80145643 29.02919539 5.54203154 6.40170519 29.03390479 8.31531126 1.59918880 29.02874915 6.92860504 4.00007235 29.03382954 5.54243045 1.59923489 29.03436120 4.15549540 4.00026822 29.03235281 12.47120468 7.19764899 2.27600589 11.08740163 4.80023362 2.27514362 9.70007610 7.19946455 2.28136722 2.77475427 4.79585580 2.28919946 11.08371950 9.60009701 2.27553786 4.15416048 2.40356938 2.28720589 8.31586117 9.60111074 2.27396031 1.39391547 2.40407125 2.28257697 8.31450064 4.80080338 2.27367269 6.92909309 7.20023987 2.27473020 5.53732865 4.79688845 2.28362983 4.15601615 7.19251813 2.27794456 9.70231471 2.39751494 2.27493270 8.31497344 0.00007624 2.27471567 6.92119157 2.40198445 2.27729960 11.08645087 0.00073471 2.27291355 5.53298602 3.19757751 4.54400262 4.15881277 5.58925971 4.55045370 2.78296074 3.20111971 4.56037452 12.47157753 5.59605501 4.53340168 6.93391151 0.79652095 4.52541024 11.09061367 7.99635573 4.52895173 4.15742752 0.79078317 4.53101997 13.86260631 7.99702227 4.52401775 9.70111777 5.59143935 4.53215069 8.31972129 3.18860555 4.51859599 6.93259051 5.59939855 4.52569437 11.09015290 3.19237261 4.52588699 8.31326035 7.99606702 4.53015304 1.38434592 0.79706238 4.52465952 5.54025270 7.99975285 4.52133360 9.70243661 0.79451480 4.53444031 6.95425941 3.98585967 6.77660043 5.55396642 1.56681309 6.81514368 4.15739802 3.98143269 6.87649976 8.32102506 1.58505140 6.83400131 5.55644884 6.40663520 6.81242757 15.24704231 8.79168667 6.82582538 13.85026104 6.40369463 6.82005528 12.47664369 8.78770386 6.82319236 2.76541921 1.56786897 6.81854049 12.45433225 3.99023279 6.82118920 11.08677300 1.58677623 6.82665628 9.70609878 3.98809558 6.82846160 9.70293075 8.78227025 6.82444772 8.32103925 6.38996971 6.83879380 6.93150554 8.78766401 6.82201574 11.08497132 6.39032872 6.82683670 7.25456495 3.39320729 9.57665776 7.26169649 4.92405908 9.20246185 5.18587419 4.15024115 9.37414126 3.79314025 4.92991073 9.32357844 6.72502134 4.21313170 9.70810191 4.18116834 4.06066169 9.12046433 8.44001011 4.50115919 11.77891353 6.49183368 5.67147133 12.39352511 7.12684608 4.52243638 12.14852410 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4762 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9016 total energy-change (2. order) : 0.4224088E+04 (-0.2538982E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.000312 electrons x Angstroem Tr[quadrupol] -14414.282814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000986 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65119402 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399763.96758158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31977677 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00125383 eigenvalues EBANDS = 2451.38096268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.08816106 eV energy without entropy = 4224.08690723 energy(sigma->0) = 4224.08774312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.4329728E+04 (-0.3933689E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.000312 electrons x Angstroem Tr[quadrupol] -14414.282814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000986 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65119402 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399763.96758158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31977677 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00067136 eigenvalues EBANDS = -1878.34619240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.63957649 eV energy without entropy = -105.64024785 energy(sigma->0) = -105.63980027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3208519E+03 (-0.3006384E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.000312 electrons x Angstroem Tr[quadrupol] -14414.282814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000986 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65119402 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399763.96758158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31977677 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01271999 eigenvalues EBANDS = -2199.21010800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.49144346 eV energy without entropy = -426.50416345 energy(sigma->0) = -426.49568346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.8311625E+01 (-0.8184977E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.000312 electrons x Angstroem Tr[quadrupol] -14414.282814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000986 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65119402 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399763.96758158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31977677 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01067963 eigenvalues EBANDS = -2207.51969268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.80306850 eV energy without entropy = -434.81374813 energy(sigma->0) = -434.80662838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11368 total energy-change (2. order) :-0.2839906E+00 (-0.2832969E+00) number of electron 674.0000014 magnetization 69.8682458 augmentation part 188.4725394 magnetization 53.7638998 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.000312 electrons x Angstroem Tr[quadrupol] -14414.282814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10465E+02 rms(broyden)= 0.10464E+02 rms(prec ) = 0.10534E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65119402 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399763.96758158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31977677 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01081222 eigenvalues EBANDS = -2207.80381589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08705912 eV energy without entropy = -435.09787134 energy(sigma->0) = -435.09066319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9692 total energy-change (2. order) : 0.5121097E+02 (-0.1094188E+02) number of electron 674.0000014 magnetization 66.6949991 augmentation part 199.1652089 magnetization 48.4474568 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.564706 electrons x Angstroem Tr[quadrupol] -14400.765618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009329 eV added-field ion interaction 8.525636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71528E+01 rms(broyden)= 0.71524E+01 rms(prec ) = 0.74520E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0226 1.0226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.16848642 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -398940.08986910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.02207010 PAW double counting = 52492.22764224 -50784.19925536 entropy T*S EENTRO = 0.00498615 eigenvalues EBANDS = -2904.86078090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.87608880 eV energy without entropy = -383.88107495 energy(sigma->0) = -383.87775085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10621 total energy-change (2. order) :-0.2540139E+03 (-0.2781854E+02) number of electron 674.0000013 magnetization 64.7697788 augmentation part 187.4691615 magnetization 44.8488894 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -4.649259 electrons x Angstroem Tr[quadrupol] -14424.375067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.632377 eV added-field ion interaction -97.935441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11864E+02 rms(broyden)= 0.11863E+02 rms(prec ) = 0.15090E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7676 1.2769 0.2584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1255.08436184 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399881.49711321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.85412555 PAW double counting = 57802.09790940 -56135.83202079 entropy T*S EENTRO = -0.01133162 eigenvalues EBANDS = -2056.43659054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -637.89002772 eV energy without entropy = -637.87869610 energy(sigma->0) = -637.88625052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10333 total energy-change (2. order) : 0.1019635E+03 (-0.1276568E+02) number of electron 674.0000015 magnetization 62.6097629 augmentation part 196.8421862 magnetization 49.1526127 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.810982 electrons x Angstroem Tr[quadrupol] -14423.550422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.424896 eV added-field ion interaction 137.130251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94198E+01 rms(broyden)= 0.94194E+01 rms(prec ) = 0.11514E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7313 1.6073 0.4183 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1490.35753482 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399437.32071738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.86079052 PAW double counting = 60426.13082638 -58788.87398881 entropy T*S EENTRO = -0.00370687 eigenvalues EBANDS = -2605.92790019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -535.92652989 eV energy without entropy = -535.92282302 energy(sigma->0) = -535.92529427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) : 0.1490045E+03 (-0.6323026E+01) number of electron 674.0000014 magnetization 60.1233247 augmentation part 202.3912982 magnetization 46.6738520 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.203809 electrons x Angstroem Tr[quadrupol] -14401.564123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001215 eV added-field ion interaction 5.509380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40251E+01 rms(broyden)= 0.40246E+01 rms(prec ) = 0.50169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7655 1.9179 0.5857 0.4193 0.1390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.16034467 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -398892.16132791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.34537648 PAW double counting = 62689.54611041 -61075.58933433 entropy T*S EENTRO = -0.02671818 eigenvalues EBANDS = -2850.04708518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.92200239 eV energy without entropy = -386.89528421 energy(sigma->0) = -386.91309633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9989 total energy-change (2. order) : 0.7905150E+01 (-0.2310260E+01) number of electron 674.0000015 magnetization 58.7796070 augmentation part 201.3158160 magnetization 41.4022958 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.222120 electrons x Angstroem Tr[quadrupol] -14414.973836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001443 eV added-field ion interaction 6.667078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29684E+01 rms(broyden)= 0.29681E+01 rms(prec ) = 0.35225E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7396 2.0582 0.6100 0.4461 0.4461 0.1377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.31781466 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399275.35513484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.55948089 PAW double counting = 63253.24980224 -61633.25565144 entropy T*S EENTRO = -0.00628914 eigenvalues EBANDS = -2468.37750656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.01685254 eV energy without entropy = -379.01056341 energy(sigma->0) = -379.01475616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10017 total energy-change (2. order) :-0.3087917E+00 (-0.1087500E+01) number of electron 674.0000014 magnetization 57.2061245 augmentation part 201.2682380 magnetization 40.3869938 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.390910 electrons x Angstroem Tr[quadrupol] -14410.911170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004471 eV added-field ion interaction -7.068084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23195E+01 rms(broyden)= 0.23193E+01 rms(prec ) = 0.28185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7091 2.0748 0.7076 0.7076 0.1368 0.3588 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.57962498 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399210.25731744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.70487049 PAW double counting = 63620.53177872 -62002.98144995 entropy T*S EENTRO = -0.00242432 eigenvalues EBANDS = -2516.75135834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.32564421 eV energy without entropy = -379.32321989 energy(sigma->0) = -379.32483610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10023 total energy-change (2. order) :-0.3894210E+00 (-0.3231387E+00) number of electron 674.0000015 magnetization 56.3331646 augmentation part 200.8091284 magnetization 39.9551873 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.527969 electrons x Angstroem Tr[quadrupol] -14414.429960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008155 eV added-field ion interaction 12.696787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20117E+01 rms(broyden)= 0.20116E+01 rms(prec ) = 0.25587E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6777 2.0321 0.7661 0.7661 0.4129 0.4129 0.1358 0.2180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.34081183 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399300.07161597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.01562354 PAW double counting = 63752.51889626 -62134.15016721 entropy T*S EENTRO = 0.00903476 eigenvalues EBANDS = -2447.22828003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.71506518 eV energy without entropy = -379.72409994 energy(sigma->0) = -379.71807677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10025 total energy-change (2. order) : 0.1431477E+01 (-0.1184488E+00) number of electron 674.0000014 magnetization 55.1786807 augmentation part 200.7945062 magnetization 38.9200311 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.312045 electrons x Angstroem Tr[quadrupol] -14412.391328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002849 eV added-field ion interaction 4.711086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11664E+01 rms(broyden)= 0.11664E+01 rms(prec ) = 0.12204E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6500 2.0014 0.8545 0.8545 0.4053 0.4053 0.3222 0.1360 0.2214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.36041712 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399266.69160520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.43334914 PAW double counting = 63670.43637550 -62051.22243133 entropy T*S EENTRO = -0.00420276 eigenvalues EBANDS = -2471.44612200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.28358789 eV energy without entropy = -378.27938514 energy(sigma->0) = -378.28218697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10324 total energy-change (2. order) :-0.2234341E+01 (-0.6060191E-01) number of electron 674.0000014 magnetization 52.2993421 augmentation part 200.7943037 magnetization 36.0852047 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.307225 electrons x Angstroem Tr[quadrupol] -14411.917544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002761 eV added-field ion interaction 9.221547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95575E+00 rms(broyden)= 0.95572E+00 rms(prec ) = 0.99969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7076 1.9372 1.1832 1.1832 0.5012 0.5012 0.4413 0.1359 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.87096500 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399260.96702568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.69974140 PAW double counting = 63593.00696204 -61972.70966200 entropy T*S EENTRO = 0.00214928 eigenvalues EBANDS = -2483.27169053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.51792884 eV energy without entropy = -380.52007812 energy(sigma->0) = -380.51864526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10877 total energy-change (2. order) :-0.5648112E+01 (-0.9841826E-01) number of electron 674.0000014 magnetization 50.1271418 augmentation part 200.9172805 magnetization 34.3095344 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.188559 electrons x Angstroem Tr[quadrupol] -14411.228450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001040 eV added-field ion interaction 5.097122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14804E+01 rms(broyden)= 0.14803E+01 rms(prec ) = 0.18506E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6899 1.8649 1.2270 1.2270 0.6539 0.5024 0.5024 0.3387 0.1359 0.2431 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.74826196 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399260.48134302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.95925905 PAW double counting = 63604.66228764 -61983.64017716 entropy T*S EENTRO = -0.00911405 eigenvalues EBANDS = -2483.25584719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.16604114 eV energy without entropy = -386.15692709 energy(sigma->0) = -386.16300312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10628 total energy-change (2. order) :-0.6803239E+00 (-0.7195101E-01) number of electron 674.0000014 magnetization 47.4720068 augmentation part 200.5869202 magnetization 32.0941174 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.300582 electrons x Angstroem Tr[quadrupol] -14412.604893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002643 eV added-field ion interaction 5.434854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87390E+00 rms(broyden)= 0.87387E+00 rms(prec ) = 0.99947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7062 1.9470 1.5191 0.9003 0.9003 0.6149 0.6149 0.3517 0.3517 0.1359 0.2231 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.08439089 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399311.60156980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30329786 PAW double counting = 63678.93646327 -62057.41566295 entropy T*S EENTRO = 0.00407482 eigenvalues EBANDS = -2433.00799077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.84636503 eV energy without entropy = -386.85043985 energy(sigma->0) = -386.84772331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10971 total energy-change (2. order) :-0.3925558E+01 (-0.7521509E-01) number of electron 674.0000014 magnetization 43.8054295 augmentation part 200.3955676 magnetization 29.1816226 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.342576 electrons x Angstroem Tr[quadrupol] -14414.077595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003433 eV added-field ion interaction 7.216273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61443E+00 rms(broyden)= 0.61439E+00 rms(prec ) = 0.62784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7310 2.0108 1.7299 1.0234 1.0234 0.6069 0.6069 0.4493 0.4493 0.1359 0.3054 0.2247 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.86501909 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399352.75590949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.26990121 PAW double counting = 63750.67096879 -62129.27671479 entropy T*S EENTRO = -0.01350192 eigenvalues EBANDS = -2394.38231723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.77192270 eV energy without entropy = -390.75842078 energy(sigma->0) = -390.76742206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11560 total energy-change (2. order) :-0.4489513E+01 (-0.1035315E+00) number of electron 674.0000014 magnetization 40.0020322 augmentation part 200.3100651 magnetization 26.5054852 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.261370 electrons x Angstroem Tr[quadrupol] -14415.669290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001999 eV added-field ion interaction 10.964520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57936E+00 rms(broyden)= 0.57934E+00 rms(prec ) = 0.59536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7657 2.1784 2.1784 1.0545 1.0545 0.6124 0.6124 0.5595 0.5179 0.1359 0.3364 0.2826 0.2256 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.61470076 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399388.15307890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.11193421 PAW double counting = 63760.30395025 -62139.04638515 entropy T*S EENTRO = -0.01998032 eigenvalues EBANDS = -2363.92320783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.26143534 eV energy without entropy = -395.24145501 energy(sigma->0) = -395.25477523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11711 total energy-change (2. order) :-0.3459042E+01 (-0.9950105E-01) number of electron 674.0000014 magnetization 34.7130101 augmentation part 200.2980025 magnetization 22.6351427 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.114640 electrons x Angstroem Tr[quadrupol] -14416.710783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000384 eV added-field ion interaction 5.493248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54957E+00 rms(broyden)= 0.54956E+00 rms(prec ) = 0.57652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8400 3.2618 2.2003 1.1980 1.1980 0.6416 0.6416 0.5553 0.5553 0.3952 0.1359 0.3150 0.2064 0.2212 0.2348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.14504350 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399413.47380159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.85201505 PAW double counting = 63713.43350419 -62092.06987488 entropy T*S EENTRO = -0.01904268 eigenvalues EBANDS = -2334.43895232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.72047708 eV energy without entropy = -398.70143441 energy(sigma->0) = -398.71412953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12540 total energy-change (2. order) :-0.4551400E+01 (-0.1771713E+00) number of electron 674.0000014 magnetization 29.0202594 augmentation part 200.2005292 magnetization 18.9234049 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.035065 electrons x Angstroem Tr[quadrupol] -14418.521478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction -1.575586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55438E+00 rms(broyden)= 0.55437E+00 rms(prec ) = 0.58203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9027 4.4858 2.2352 1.2679 1.2679 0.6956 0.6956 0.5294 0.5294 0.4348 0.1359 0.3432 0.2881 0.2229 0.2104 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.07655829 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399455.54547133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.79271620 PAW double counting = 63619.74915470 -61997.96099881 entropy T*S EENTRO = -0.01366602 eigenvalues EBANDS = -2287.22080220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.27187752 eV energy without entropy = -403.25821150 energy(sigma->0) = -403.26732218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12549 total energy-change (2. order) :-0.3874474E+01 (-0.1764198E+00) number of electron 674.0000014 magnetization 25.0620671 augmentation part 200.0278868 magnetization 17.0911674 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.191272 electrons x Angstroem Tr[quadrupol] -14420.542579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001070 eV added-field ion interaction -8.594582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49733E+00 rms(broyden)= 0.49731E+00 rms(prec ) = 0.50954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9211 5.1026 2.3081 1.2887 1.2887 0.7420 0.7420 0.5127 0.5127 0.5154 0.3880 0.1359 0.3153 0.2625 0.2271 0.2050 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.05652701 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399498.50058288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.09642553 PAW double counting = 63498.69462000 -61876.28906178 entropy T*S EENTRO = -0.02407229 eigenvalues EBANDS = -2239.03083901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.14635178 eV energy without entropy = -407.12227948 energy(sigma->0) = -407.13832768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11785 total energy-change (2. order) :-0.2646426E+01 (-0.8749001E-01) number of electron 674.0000014 magnetization 21.4312799 augmentation part 199.9317059 magnetization 15.2744065 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.320335 electrons x Angstroem Tr[quadrupol] -14421.862247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003002 eV added-field ion interaction -12.482358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52346E+00 rms(broyden)= 0.52345E+00 rms(prec ) = 0.54049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8896 5.2453 2.3381 1.2970 1.2970 0.7416 0.7416 0.5136 0.5136 0.5195 0.3861 0.3152 0.1359 0.2676 0.2324 0.1997 0.1997 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.16681974 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399518.07233824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.10740454 PAW double counting = 63384.85167602 -61761.92898406 entropy T*S EENTRO = -0.03270977 eigenvalues EBANDS = -2216.73527736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79277749 eV energy without entropy = -409.76006772 energy(sigma->0) = -409.78187423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11613 total energy-change (2. order) :-0.1408732E+01 (-0.5766008E-01) number of electron 674.0000014 magnetization 21.7088592 augmentation part 199.9059175 magnetization 17.3421486 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.450616 electrons x Angstroem Tr[quadrupol] -14422.951695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005940 eV added-field ion interaction -16.214488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58128E+00 rms(broyden)= 0.58128E+00 rms(prec ) = 0.61277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8991 5.1778 2.2965 1.2615 1.2615 0.8751 0.7851 0.7851 0.5625 0.5625 0.5659 0.3941 0.1359 0.3412 0.3078 0.2524 0.2246 0.2057 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.43175151 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399530.05580406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.09669082 PAW double counting = 63284.89099988 -61661.69434586 entropy T*S EENTRO = -0.02327979 eigenvalues EBANDS = -2201.69815318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.20150904 eV energy without entropy = -411.17822925 energy(sigma->0) = -411.19374911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10551 total energy-change (2. order) :-0.6570040E-01 (-0.2291495E-02) number of electron 674.0000014 magnetization 23.1887988 augmentation part 199.9053844 magnetization 18.6832943 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.443518 electrons x Angstroem Tr[quadrupol] -14422.858752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005755 eV added-field ion interaction -15.959058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58150E+00 rms(broyden)= 0.58150E+00 rms(prec ) = 0.61548E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9138 5.3963 2.3183 1.5035 1.2295 1.2295 0.8053 0.8053 0.5924 0.5924 0.6088 0.3953 0.3569 0.1359 0.3092 0.2517 0.2237 0.2073 0.2119 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.68736680 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399529.23349930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.01933734 PAW double counting = 63289.85447294 -61666.66659105 entropy T*S EENTRO = -0.02455764 eigenvalues EBANDS = -2202.75437017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.26720944 eV energy without entropy = -411.24265180 energy(sigma->0) = -411.25902356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10959 total energy-change (2. order) : 0.4172318E+00 (-0.6385020E-02) number of electron 674.0000014 magnetization 24.7869203 augmentation part 199.9357917 magnetization 19.4279054 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.417454 electrons x Angstroem Tr[quadrupol] -14422.418651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005098 eV added-field ion interaction -15.021204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60349E+00 rms(broyden)= 0.60349E+00 rms(prec ) = 0.65831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9838 5.7958 2.6293 2.4147 1.2626 1.2626 0.8452 0.8452 0.6352 0.6352 0.5429 0.5429 0.4099 0.3521 0.1359 0.3119 0.2550 0.2253 0.2056 0.1884 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.62587728 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399523.73498858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.40840698 PAW double counting = 63283.57053879 -61660.27720188 entropy T*S EENTRO = -0.02835367 eigenvalues EBANDS = -2209.26488818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.84997762 eV energy without entropy = -410.82162395 energy(sigma->0) = -410.84052640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11383 total energy-change (2. order) : 0.2034081E+00 (-0.7089473E-02) number of electron 674.0000014 magnetization 30.4173949 augmentation part 199.9730740 magnetization 24.0333000 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.399008 electrons x Angstroem Tr[quadrupol] -14422.363909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004658 eV added-field ion interaction -13.166974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58990E+00 rms(broyden)= 0.58989E+00 rms(prec ) = 0.62460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0918 5.8122 5.0963 2.4801 1.3335 1.3335 0.9220 0.9220 0.6661 0.6661 0.5521 0.5521 0.4013 0.3902 0.1359 0.3193 0.2954 0.2541 0.2249 0.2057 0.1877 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.48054833 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399520.50329296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.65220511 PAW double counting = 63215.53177669 -61592.03557195 entropy T*S EENTRO = -0.02997947 eigenvalues EBANDS = -2214.59288694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.64656955 eV energy without entropy = -410.61659009 energy(sigma->0) = -410.63657640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13623 total energy-change (2. order) : 0.5699221E+00 (-0.2506303E-01) number of electron 674.0000014 magnetization 31.9273148 augmentation part 199.9857483 magnetization 22.9385347 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.305916 electrons x Angstroem Tr[quadrupol] -14421.501458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002738 eV added-field ion interaction -9.182262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60794E+00 rms(broyden)= 0.60793E+00 rms(prec ) = 0.61997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0585 5.7129 5.4828 2.4831 1.3346 1.3346 0.9198 0.9198 0.6668 0.6668 0.5441 0.5441 0.4012 0.3896 0.1359 0.3198 0.2901 0.2536 0.2248 0.2057 0.1868 0.1811 0.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.46717971 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399508.14628105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.42929054 PAW double counting = 63192.10876028 -61568.60080593 entropy T*S EENTRO = -0.00928223 eigenvalues EBANDS = -2231.17614040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.07664744 eV energy without entropy = -410.06736521 energy(sigma->0) = -410.07355336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10403 total energy-change (2. order) :-0.1698148E+00 (-0.2129759E-02) number of electron 674.0000014 magnetization 23.4737135 augmentation part 199.9860344 magnetization 14.0398211 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.290302 electrons x Angstroem Tr[quadrupol] -14421.120036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002466 eV added-field ion interaction -9.579750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64688E+00 rms(broyden)= 0.64688E+00 rms(prec ) = 0.66167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0615 8.0480 2.3763 1.8768 1.8768 1.4431 1.4431 0.9163 0.9163 0.7162 0.7162 0.5584 0.5584 0.4570 0.4039 0.3457 0.1359 0.3081 0.2670 0.2569 0.2251 0.2057 0.1882 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.06996449 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399504.25424756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.34272103 PAW double counting = 63203.86418189 -61580.34160370 entropy T*S EENTRO = -0.00874264 eigenvalues EBANDS = -2234.76936740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.24646225 eV energy without entropy = -410.23771961 energy(sigma->0) = -410.24354803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15055 total energy-change (2. order) :-0.1411623E+01 (-0.5624083E-01) number of electron 674.0000014 magnetization 19.0328982 augmentation part 199.9615022 magnetization 13.1960510 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.399843 electrons x Angstroem Tr[quadrupol] -14422.837682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004677 eV added-field ion interaction -13.194517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71952E+00 rms(broyden)= 0.71951E+00 rms(prec ) = 0.74452E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1161 9.4075 2.1927 2.1927 2.3599 1.4942 1.4942 0.9296 0.9296 0.7132 0.7132 0.5507 0.5507 0.5016 0.3727 0.3727 0.1359 0.3078 0.3078 0.2557 0.2252 0.2057 0.2081 0.1878 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.45298568 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399519.29722925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.77714535 PAW double counting = 63167.28911819 -61544.15619514 entropy T*S EENTRO = -0.03107841 eigenvalues EBANDS = -2215.54346318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.65808513 eV energy without entropy = -411.62700672 energy(sigma->0) = -411.64772566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13576 total energy-change (2. order) :-0.8595243E+00 (-0.1553011E-01) number of electron 674.0000014 magnetization 11.8881908 augmentation part 199.9283061 magnetization 8.1653857 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.452345 electrons x Angstroem Tr[quadrupol] -14423.475993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005986 eV added-field ion interaction -14.927068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74530E+00 rms(broyden)= 0.74529E+00 rms(prec ) = 0.77210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1812 11.2022 2.4506 2.4506 2.3931 1.5157 1.5157 0.9557 0.9557 0.7050 0.7050 0.5433 0.5433 0.5335 0.3901 0.3901 0.3387 0.3177 0.1359 0.2601 0.2464 0.2250 0.2056 0.1734 0.1887 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.71912590 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399523.06643127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.85010471 PAW double counting = 63159.94005681 -61536.93560623 entropy T*S EENTRO = -0.01181574 eigenvalues EBANDS = -2209.86367525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.51760943 eV energy without entropy = -412.50579370 energy(sigma->0) = -412.51367086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14240 total energy-change (2. order) :-0.9930599E+00 (-0.2347184E-01) number of electron 674.0000014 magnetization 5.6593404 augmentation part 199.8914314 magnetization 3.8424934 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.529586 electrons x Angstroem Tr[quadrupol] -14424.361764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008205 eV added-field ion interaction -17.475970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58550E+00 rms(broyden)= 0.58549E+00 rms(prec ) = 0.61843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 12.7103 2.5234 2.5234 2.3917 1.5054 1.5054 0.9265 0.9265 0.6959 0.6959 0.5235 0.5235 0.4913 0.4691 0.4691 0.3635 0.1359 0.3296 0.2819 0.2819 0.2580 0.2251 0.2057 0.1883 0.1724 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.16800462 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399526.05806617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.79387204 PAW double counting = 63104.30015575 -61481.06034431 entropy T*S EENTRO = 0.01639258 eigenvalues EBANDS = -2204.52131553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.51066937 eV energy without entropy = -413.52706195 energy(sigma->0) = -413.51613356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13669 total energy-change (2. order) :-0.9280546E+00 (-0.2182854E-01) number of electron 674.0000014 magnetization 6.8544421 augmentation part 199.9229847 magnetization 5.9267316 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.589302 electrons x Angstroem Tr[quadrupol] -14425.101839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010160 eV added-field ion interaction -19.446532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39487E+00 rms(broyden)= 0.39487E+00 rms(prec ) = 0.41909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1852 12.4827 2.5891 2.5891 2.2978 1.5060 1.5060 0.8015 0.8015 0.6900 0.6900 0.7237 0.7237 0.5416 0.5416 0.4930 0.3813 0.3813 0.1359 0.3213 0.3213 0.2583 0.2564 0.2251 0.2057 0.1881 0.1755 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.19548849 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399524.28547667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.80311551 PAW double counting = 63063.51928818 -61440.18219339 entropy T*S EENTRO = 0.00648150 eigenvalues EBANDS = -2204.34605927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43872401 eV energy without entropy = -414.44520551 energy(sigma->0) = -414.44088451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10620 total energy-change (2. order) : 0.4300763E-01 (-0.2586263E-02) number of electron 674.0000014 magnetization 4.3951022 augmentation part 199.9526035 magnetization 3.3098153 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.566488 electrons x Angstroem Tr[quadrupol] -14424.614315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009388 eV added-field ion interaction -18.693699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34926E+00 rms(broyden)= 0.34926E+00 rms(prec ) = 0.37762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3173 15.7388 2.6993 2.6993 1.9785 1.6904 1.6904 1.0170 1.0170 0.9507 0.9507 0.7112 0.7112 0.5439 0.5439 0.4751 0.4751 0.4104 0.3572 0.1359 0.3137 0.2982 0.2558 0.2558 0.2251 0.2057 0.1881 0.1750 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.94909279 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399510.75941105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.79726852 PAW double counting = 63134.59889639 -61511.72855734 entropy T*S EENTRO = 0.00848609 eigenvalues EBANDS = -2218.11212343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39571639 eV energy without entropy = -414.40420248 energy(sigma->0) = -414.39854508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12539 total energy-change (2. order) :-0.6652787E+00 (-0.9202052E-02) number of electron 674.0000014 magnetization 1.7194654 augmentation part 200.0467993 magnetization 1.1280790 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.502952 electrons x Angstroem Tr[quadrupol] -14423.812321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007401 eV added-field ion interaction -15.096427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24368E+00 rms(broyden)= 0.24368E+00 rms(prec ) = 0.25912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 18.7478 2.5517 2.5517 2.1257 2.1257 1.4246 1.0888 1.0888 1.0137 1.0137 0.6949 0.6949 0.5569 0.5569 0.5047 0.5047 0.3954 0.3954 0.1359 0.3169 0.3169 0.2955 0.2534 0.2534 0.2251 0.2057 0.1881 0.1750 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.54835179 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399464.45219086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71670385 PAW double counting = 63223.33890918 -61601.63548171 entropy T*S EENTRO = 0.00496209 eigenvalues EBANDS = -2266.43288108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06099510 eV energy without entropy = -415.06595720 energy(sigma->0) = -415.06264913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12046 total energy-change (2. order) :-0.4109497E+00 (-0.6412333E-02) number of electron 674.0000014 magnetization 0.3641296 augmentation part 200.1245592 magnetization 0.3161044 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.470549 electrons x Angstroem Tr[quadrupol] -14423.472725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006478 eV added-field ion interaction -11.315931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21989E+00 rms(broyden)= 0.21989E+00 rms(prec ) = 0.23489E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4415 20.6468 2.4908 2.4908 2.3447 2.3447 1.3065 1.1295 1.1295 1.0869 1.0869 0.7006 0.7006 0.5659 0.5659 0.5329 0.5329 0.4236 0.4043 0.1359 0.3426 0.3161 0.3005 0.2550 0.2550 0.2251 0.2057 0.1750 0.1717 0.1882 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.32977090 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399436.04306487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.04973761 PAW double counting = 63248.42406382 -61627.30302846 entropy T*S EENTRO = 0.00171065 eigenvalues EBANDS = -2297.78176608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47194479 eV energy without entropy = -415.47365544 energy(sigma->0) = -415.47251501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11162 total energy-change (2. order) :-0.2828821E+00 (-0.3164710E-02) number of electron 674.0000014 magnetization 0.5307982 augmentation part 200.1754923 magnetization 0.7890766 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.434865 electrons x Angstroem Tr[quadrupol] -14422.919824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005532 eV added-field ion interaction -10.457806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18925E+00 rms(broyden)= 0.18925E+00 rms(prec ) = 0.20721E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4187 20.7923 2.5040 2.5040 2.4220 2.4220 1.2879 1.2076 1.2076 1.0728 1.0728 0.7029 0.7029 0.5660 0.5660 0.5382 0.4857 0.4589 0.3660 0.3660 0.3467 0.1359 0.3149 0.2885 0.2542 0.2542 0.2251 0.2057 0.1881 0.1752 0.1721 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.18884164 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399412.29334864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59973914 PAW double counting = 63267.52471412 -61646.77705764 entropy T*S EENTRO = 0.00310170 eigenvalues EBANDS = -2321.85144881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75482685 eV energy without entropy = -415.75792855 energy(sigma->0) = -415.75586075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10613 total energy-change (2. order) :-0.2341307E+00 (-0.1422024E-02) number of electron 674.0000014 magnetization 1.3343550 augmentation part 200.1945948 magnetization 1.5688270 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.393985 electrons x Angstroem Tr[quadrupol] -14422.214527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004541 eV added-field ion interaction -9.474711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13790E+00 rms(broyden)= 0.13790E+00 rms(prec ) = 0.15483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 20.9825 2.4917 2.4917 2.5780 2.5780 1.3661 1.3661 1.3123 1.0333 1.0333 0.7231 0.7231 0.6610 0.6610 0.5529 0.5529 0.5231 0.4603 0.4214 0.1359 0.3523 0.3187 0.3084 0.2778 0.2541 0.2541 0.2251 0.2057 0.1881 0.1750 0.1718 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.17292742 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399392.38573446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28106833 PAW double counting = 63291.61735965 -61671.06062875 entropy T*S EENTRO = 0.00268938 eigenvalues EBANDS = -2342.46727080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98895759 eV energy without entropy = -415.99164697 energy(sigma->0) = -415.98985405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11735 total energy-change (2. order) :-0.3630613E+00 (-0.3555253E-02) number of electron 674.0000014 magnetization 1.0837599 augmentation part 200.2001440 magnetization 1.1518321 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.303838 electrons x Angstroem Tr[quadrupol] -14420.287324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002701 eV added-field ion interaction -15.465700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95560E-01 rms(broyden)= 0.95557E-01 rms(prec ) = 0.10904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4266 21.8475 2.4693 2.4693 2.5685 2.5685 1.4798 1.3391 1.3391 1.0668 1.0668 0.7298 0.7298 0.7281 0.7281 0.5441 0.5441 0.5167 0.5167 0.4194 0.4016 0.1359 0.3443 0.3234 0.2991 0.2251 0.2649 0.2528 0.2528 0.2057 0.1881 0.1750 0.1718 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.18377919 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399353.57426136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83241693 PAW double counting = 63325.77059486 -61705.27257326 entropy T*S EENTRO = 0.00106562 eigenvalues EBANDS = -2375.14367247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35201886 eV energy without entropy = -416.35308448 energy(sigma->0) = -416.35237407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10955 total energy-change (2. order) :-0.1293085E+00 (-0.1250081E-02) number of electron 674.0000014 magnetization 0.7083711 augmentation part 200.2128820 magnetization 0.8104148 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.253200 electrons x Angstroem Tr[quadrupol] -14419.435582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001876 eV added-field ion interaction -15.154516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92317E-01 rms(broyden)= 0.92315E-01 rms(prec ) = 0.11474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4354 22.4533 2.4669 2.4669 2.5492 2.5492 2.0349 1.2878 1.2878 1.0013 1.0013 0.8881 0.8881 0.7459 0.7459 0.5578 0.5578 0.5676 0.5676 0.4266 0.4266 0.1359 0.3596 0.3375 0.3113 0.2937 0.2251 0.2538 0.2538 0.2564 0.2057 0.1881 0.1750 0.1718 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.49578770 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399331.39296851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65015634 PAW double counting = 63317.06342335 -61696.43378099 entropy T*S EENTRO = 0.00148629 eigenvalues EBANDS = -2397.71606321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48132739 eV energy without entropy = -416.48281368 energy(sigma->0) = -416.48182282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11209 total energy-change (2. order) :-0.8206816E-01 (-0.1190960E-02) number of electron 674.0000014 magnetization 0.7521341 augmentation part 200.2273800 magnetization 0.8949324 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.201419 electrons x Angstroem Tr[quadrupol] -14418.503194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001187 eV added-field ion interaction -12.656285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81300E-01 rms(broyden)= 0.81299E-01 rms(prec ) = 0.10010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 22.4685 2.4683 2.4683 2.8837 2.5142 2.5142 1.3034 1.3034 1.0285 1.0285 0.9475 0.9475 0.7332 0.7332 0.5599 0.5599 0.5965 0.5965 0.4449 0.4449 0.4058 0.1359 0.3474 0.3186 0.3052 0.2802 0.2057 0.2251 0.2540 0.2540 0.2469 0.1881 0.1750 0.1718 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.99470827 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399305.00764516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.49929325 PAW double counting = 63308.58985323 -61687.83524133 entropy T*S EENTRO = 0.00104864 eigenvalues EBANDS = -2426.65604410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56339555 eV energy without entropy = -416.56444419 energy(sigma->0) = -416.56374510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11657 total energy-change (2. order) :-0.7922279E-01 (-0.1426529E-02) number of electron 674.0000014 magnetization 0.9970077 augmentation part 200.2354231 magnetization 1.0809766 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.142187 electrons x Angstroem Tr[quadrupol] -14417.415647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000591 eV added-field ion interaction -8.510176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64553E-01 rms(broyden)= 0.64551E-01 rms(prec ) = 0.76331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 22.2994 3.5335 2.4617 2.4617 2.4623 2.4623 1.3024 1.3024 1.0784 1.0784 0.9709 0.9709 0.7275 0.7275 0.6439 0.6439 0.5597 0.5597 0.4805 0.4805 0.4077 0.1359 0.3492 0.3348 0.3138 0.2927 0.2590 0.2590 0.2512 0.2057 0.2251 0.2290 0.1881 0.1750 0.1718 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.14141191 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399274.80708585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35106748 PAW double counting = 63314.58422656 -61693.77187837 entropy T*S EENTRO = 0.00156346 eigenvalues EBANDS = -2460.99255518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64261834 eV energy without entropy = -416.64418180 energy(sigma->0) = -416.64313950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11166 total energy-change (2. order) :-0.8620424E-02 (-0.7381612E-03) number of electron 674.0000014 magnetization 1.1566035 augmentation part 200.2382224 magnetization 1.1550230 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.105528 electrons x Angstroem Tr[quadrupol] -14416.602335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000326 eV added-field ion interaction -6.001178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61788E-01 rms(broyden)= 0.61786E-01 rms(prec ) = 0.66948E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4019 22.2154 3.8771 2.4579 2.4579 2.4040 2.4040 1.3053 1.3053 1.3768 0.9696 0.9696 0.9809 0.7283 0.7283 0.6878 0.6878 0.5584 0.5584 0.4907 0.4907 0.4051 0.3550 0.3550 0.1359 0.3164 0.2884 0.2884 0.2251 0.2559 0.2498 0.2498 0.2057 0.1881 0.1750 0.1718 0.1657 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.65067554 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399253.79350024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30409864 PAW double counting = 63325.57010543 -61704.74701695 entropy T*S EENTRO = 0.00049009 eigenvalues EBANDS = -2484.48672292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65123877 eV energy without entropy = -416.65172886 energy(sigma->0) = -416.65140213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10897 total energy-change (2. order) :-0.7300519E-02 (-0.4058101E-03) number of electron 674.0000014 magnetization 0.9876277 augmentation part 200.2382369 magnetization 0.9175721 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.080487 electrons x Angstroem Tr[quadrupol] -14415.980939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction -4.337015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48964E-01 rms(broyden)= 0.48963E-01 rms(prec ) = 0.50686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 22.2703 4.5047 2.4615 2.4615 2.3296 2.3296 2.2102 1.3140 1.3140 0.9652 0.9652 0.9624 0.9624 0.7313 0.7313 0.5565 0.5565 0.5777 0.5617 0.5617 0.4746 0.4125 0.3730 0.3447 0.1359 0.3146 0.3019 0.2720 0.2251 0.2535 0.2535 0.2057 0.2436 0.1881 0.1750 0.1718 0.1657 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.31497541 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399238.05762428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26932309 PAW double counting = 63333.95553909 -61713.12700719 entropy T*S EENTRO = 0.00092522 eigenvalues EBANDS = -2501.86530227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65853929 eV energy without entropy = -416.65946450 energy(sigma->0) = -416.65884769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11503 total energy-change (2. order) :-0.1000786E+00 (-0.5581078E-03) number of electron 674.0000014 magnetization 0.6665128 augmentation part 200.2422060 magnetization 0.5693677 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.060526 electrons x Angstroem Tr[quadrupol] -14415.226229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction -3.080831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38886E-01 rms(broyden)= 0.38885E-01 rms(prec ) = 0.40689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4472 22.3377 5.7316 2.4646 2.4646 2.4489 2.4489 2.3870 1.2971 1.2971 1.0856 1.0856 0.9695 0.9695 0.7285 0.7285 0.6186 0.6186 0.5556 0.5556 0.5196 0.5196 0.4261 0.4261 0.1359 0.3452 0.3452 0.3104 0.3014 0.2706 0.2057 0.2251 0.2532 0.2532 0.2430 0.1881 0.1750 0.1718 0.1656 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.57124150 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399219.16487466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13172636 PAW double counting = 63337.98964942 -61717.16950311 entropy T*S EENTRO = 0.00109548 eigenvalues EBANDS = -2521.96858453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75861791 eV energy without entropy = -416.75971339 energy(sigma->0) = -416.75898307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11911 total energy-change (2. order) :-0.9048206E-01 (-0.6904870E-03) number of electron 674.0000014 magnetization 0.5244743 augmentation part 200.2447125 magnetization 0.4359947 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.047429 electrons x Angstroem Tr[quadrupol] -14414.522081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction -2.272695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28913E-01 rms(broyden)= 0.28912E-01 rms(prec ) = 0.30841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 22.3208 7.0234 2.4634 2.4634 2.4757 2.4452 2.4452 1.2974 1.2974 1.2542 1.2542 0.9711 0.9711 0.7288 0.7288 0.6956 0.6956 0.5546 0.5546 0.5459 0.5459 0.4372 0.4310 0.1359 0.3562 0.3562 0.3107 0.3056 0.2956 0.2057 0.2251 0.2692 0.2529 0.2529 0.2429 0.1881 0.1750 0.1718 0.1656 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.37941869 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399201.81782031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00722478 PAW double counting = 63337.89401493 -61717.06452161 entropy T*S EENTRO = 0.00099260 eigenvalues EBANDS = -2540.09904069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84909996 eV energy without entropy = -416.85009256 energy(sigma->0) = -416.84943083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11247 total energy-change (2. order) :-0.8606968E-01 (-0.3085091E-03) number of electron 674.0000014 magnetization 0.3767425 augmentation part 200.2437823 magnetization 0.2914413 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.049176 electrons x Angstroem Tr[quadrupol] -14414.186804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction -2.209680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26491E-01 rms(broyden)= 0.26491E-01 rms(prec ) = 0.30847E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4827 22.3658 8.0601 2.4633 2.4633 2.6361 2.4432 2.4432 1.7399 1.3020 1.3020 0.9760 0.9760 1.0660 0.7297 0.7297 0.7706 0.7706 0.5562 0.5562 0.5561 0.5561 0.4484 0.4484 0.3996 0.1359 0.3591 0.3392 0.3144 0.3008 0.2057 0.2251 0.2735 0.2629 0.2531 0.2531 0.2425 0.1881 0.1750 0.1718 0.1656 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.44242854 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399194.27623422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91340604 PAW double counting = 63337.66709283 -61716.83023859 entropy T*S EENTRO = 0.00094514 eigenvalues EBANDS = -2547.70320102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93516965 eV energy without entropy = -416.93611479 energy(sigma->0) = -416.93548469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10847 total energy-change (2. order) :-0.7217529E-01 (-0.1345138E-03) number of electron 674.0000014 magnetization 0.1670177 augmentation part 200.2408183 magnetization 0.1019913 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.062539 electrons x Angstroem Tr[quadrupol] -14414.128468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -2.623527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18367E-01 rms(broyden)= 0.18366E-01 rms(prec ) = 0.22166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5056 22.5509 9.0177 2.9321 2.4627 2.4627 2.4877 2.4877 1.9824 1.2962 1.2962 0.9725 0.9725 1.0017 1.0017 0.7301 0.7301 0.7940 0.5576 0.5576 0.5843 0.5843 0.4937 0.4937 0.4125 0.1359 0.3691 0.3493 0.3387 0.3107 0.3024 0.2719 0.2057 0.2251 0.2536 0.2536 0.2502 0.2407 0.1881 0.1750 0.1718 0.1656 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.02853826 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399193.68669655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84841001 PAW double counting = 63336.01055214 -61715.16982279 entropy T*S EENTRO = 0.00093955 eigenvalues EBANDS = -2547.88989720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00734494 eV energy without entropy = -417.00828449 energy(sigma->0) = -417.00765812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10926 total energy-change (2. order) :-0.6192942E-01 (-0.9824043E-04) number of electron 674.0000014 magnetization 0.1650718 augmentation part 200.2378842 magnetization 0.1383479 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.080014 electrons x Angstroem Tr[quadrupol] -14414.199362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction -3.356594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10247E-01 rms(broyden)= 0.10247E-01 rms(prec ) = 0.11035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5181 22.4765 9.9745 2.4630 2.4630 2.9127 2.5128 2.5128 2.3600 1.2950 1.2950 1.2261 0.9719 0.9719 0.9104 0.9104 0.7285 0.7285 0.6442 0.5576 0.5576 0.5543 0.5543 0.4702 0.4702 0.3985 0.3764 0.1359 0.3509 0.3210 0.3133 0.2999 0.2710 0.2057 0.2251 0.2532 0.2532 0.2472 0.2409 0.1881 0.1750 0.1718 0.1656 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.29539839 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399196.34030188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79702353 PAW double counting = 63333.13879783 -61712.30481595 entropy T*S EENTRO = 0.00111810 eigenvalues EBANDS = -2544.50712601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06927436 eV energy without entropy = -417.07039246 energy(sigma->0) = -417.06964706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10970 total energy-change (2. order) :-0.5074966E-01 (-0.6024509E-04) number of electron 674.0000014 magnetization 0.1791636 augmentation part 200.2368636 magnetization 0.1505865 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.093088 electrons x Angstroem Tr[quadrupol] -14414.199723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction -3.905054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98521E-02 rms(broyden)= 0.98517E-02 rms(prec ) = 0.11809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5383 22.3857 11.0898 2.9746 2.9746 2.4633 2.4633 2.3757 2.3757 1.5320 1.3015 1.3015 0.9741 0.9741 0.9584 0.9584 0.7280 0.7280 0.7023 0.5567 0.5567 0.5757 0.5757 0.5596 0.4428 0.4428 0.3917 0.1359 0.3626 0.3422 0.3146 0.3049 0.2988 0.2709 0.2057 0.2251 0.2533 0.2533 0.2469 0.2403 0.1881 0.1750 0.1718 0.1661 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.74687248 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399197.34413301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75418651 PAW double counting = 63332.67345486 -61711.85285132 entropy T*S EENTRO = 0.00102503 eigenvalues EBANDS = -2542.94921020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12002402 eV energy without entropy = -417.12104905 energy(sigma->0) = -417.12036570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10649 total energy-change (2. order) :-0.2707322E-01 (-0.2994648E-04) number of electron 674.0000014 magnetization 0.1605877 augmentation part 200.2364316 magnetization 0.1264623 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.103492 electrons x Angstroem Tr[quadrupol] -14414.239770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000313 eV added-field ion interaction -4.032733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12039E-01 rms(broyden)= 0.12039E-01 rms(prec ) = 0.15049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5530 22.5057 10.7400 2.3924 2.3924 2.7578 2.4011 1.9214 1.9214 1.6521 1.1170 0.9646 0.9646 0.8589 0.7312 0.7312 0.6363 0.5249 0.5249 0.5259 0.5259 0.5068 0.3737 0.3737 0.1488 0.3377 0.3377 0.1876 0.1659 0.1656 0.1738 0.1718 0.2107 0.3173 0.3046 0.2915 0.2713 0.2402 0.2530 0.2530 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.61913383 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399198.55248402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73196167 PAW double counting = 63331.24989595 -61710.43304065 entropy T*S EENTRO = 0.00098438 eigenvalues EBANDS = -2541.61418005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14709725 eV energy without entropy = -417.14808163 energy(sigma->0) = -417.14742537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9845 total energy-change (2. order) :-0.4005366E-02 (-0.1212118E-04) number of electron 674.0000014 magnetization 0.1282069 augmentation part 200.2333379 magnetization 0.0936041 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.112383 electrons x Angstroem Tr[quadrupol] -14414.322711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000369 eV added-field ion interaction -4.379162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99904E-02 rms(broyden)= 0.99902E-02 rms(prec ) = 0.12676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5709 22.4855 11.6580 2.3691 2.3691 2.5988 2.5988 2.6732 1.7481 1.7481 0.9771 0.9771 1.0774 1.0094 0.7246 0.7246 0.6721 0.6721 0.5596 0.5596 0.4941 0.4941 0.4588 0.1407 0.3682 0.3682 0.1874 0.1656 0.1659 0.1751 0.1718 0.2097 0.3333 0.3245 0.3126 0.2991 0.2749 0.2695 0.2531 0.2531 0.2403 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.27264821 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399201.29482117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74235650 PAW double counting = 63326.12690739 -61705.26695519 entropy T*S EENTRO = 0.00104047 eigenvalues EBANDS = -2538.58291048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15110261 eV energy without entropy = -417.15214308 energy(sigma->0) = -417.15144944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9750 total energy-change (2. order) :-0.8775873E-02 (-0.1100737E-04) number of electron 674.0000014 magnetization 0.0600480 augmentation part 200.2324032 magnetization 0.0314684 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.119463 electrons x Angstroem Tr[quadrupol] -14414.399709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000418 eV added-field ion interaction -4.298627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72499E-02 rms(broyden)= 0.72497E-02 rms(prec ) = 0.84607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5645 22.6341 11.9152 2.3497 2.3497 2.7543 2.7543 2.6443 1.7814 1.7814 1.2432 0.9759 0.9759 1.0161 0.7302 0.7302 0.7195 0.7195 0.5564 0.5564 0.4619 0.4619 0.4648 0.1421 0.3862 0.3862 0.1659 0.1656 0.1718 0.1752 0.1875 0.3490 0.2102 0.3353 0.3242 0.3045 0.3004 0.2719 0.2651 0.2405 0.2525 0.2525 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.35313539 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399203.02395622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73853253 PAW double counting = 63326.17203911 -61705.31362950 entropy T*S EENTRO = 0.00105664 eigenvalues EBANDS = -2536.93768807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15987849 eV energy without entropy = -417.16093512 energy(sigma->0) = -417.16023070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8477 total energy-change (2. order) :-0.1629828E-02 (-0.4717442E-05) number of electron 674.0000014 magnetization 0.0095675 augmentation part 200.2326718 magnetization -0.0040545 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.124698 electrons x Angstroem Tr[quadrupol] -14414.493263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000455 eV added-field ion interaction -3.742887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41298E-02 rms(broyden)= 0.41296E-02 rms(prec ) = 0.53102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5629 22.7389 11.9663 3.1633 2.9500 2.3330 2.3330 2.4594 1.7934 1.7934 1.3936 0.9882 0.9882 1.0437 0.7992 0.7992 0.7305 0.7305 0.5131 0.5131 0.5680 0.5450 0.5450 0.4663 0.1201 0.1656 0.1660 0.1717 0.1746 0.1879 0.3682 0.3682 0.3385 0.3385 0.3246 0.2110 0.3039 0.2957 0.2717 0.2405 0.2531 0.2531 0.2509 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.90883824 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399204.36761780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73848026 PAW double counting = 63325.68170367 -61704.82393597 entropy T*S EENTRO = 0.00104760 eigenvalues EBANDS = -2536.15065595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16150831 eV energy without entropy = -417.16255591 energy(sigma->0) = -417.16185751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7813 total energy-change (2. order) :-0.9240700E-03 (-0.3313746E-05) number of electron 674.0000014 magnetization -0.0041175 augmentation part 200.2334277 magnetization -0.0058776 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.129887 electrons x Angstroem Tr[quadrupol] -14414.352657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000494 eV added-field ion interaction -7.773973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27471E-02 rms(broyden)= 0.27468E-02 rms(prec ) = 0.35789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5534 22.7642 12.0125 3.5761 2.9410 2.3290 2.3290 2.4245 1.8283 1.8283 1.3890 0.9856 0.9856 1.0409 0.9020 0.9020 0.7096 0.7096 0.5582 0.5582 0.5646 0.5646 0.5384 0.4663 0.4433 0.1198 0.3669 0.3669 0.1656 0.1660 0.1878 0.1717 0.1747 0.3381 0.2110 0.3240 0.3075 0.2992 0.2879 0.2716 0.2530 0.2530 0.2404 0.2493 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.87771292 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399205.68774938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73872274 PAW double counting = 63325.22686101 -61704.37073290 entropy T*S EENTRO = 0.00107186 eigenvalues EBANDS = -2530.79895028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16243238 eV energy without entropy = -417.16350424 energy(sigma->0) = -417.16278967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7118 total energy-change (2. order) :-0.7843341E-03 (-0.1723309E-05) number of electron 674.0000014 magnetization -0.0191229 augmentation part 200.2336805 magnetization -0.0173778 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.133694 electrons x Angstroem Tr[quadrupol] -14414.324175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000523 eV added-field ion interaction -9.198564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21682E-02 rms(broyden)= 0.21680E-02 rms(prec ) = 0.28673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4805 19.7105 10.4920 3.3058 2.3076 2.3076 2.6495 2.1883 1.7272 0.9903 0.9903 1.0908 1.0908 0.8637 0.7466 0.7077 0.6260 0.6260 0.5883 0.4940 0.4940 0.4904 0.1294 0.3645 0.3645 0.3387 0.1890 0.1663 0.1656 0.1751 0.1717 0.3112 0.3002 0.2813 0.2813 0.2684 0.2347 0.2418 0.2457 0.2524 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.45309268 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399206.57320877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73946116 PAW double counting = 63325.32109861 -61704.46682617 entropy T*S EENTRO = 0.00107778 eigenvalues EBANDS = -2528.48854366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16321672 eV energy without entropy = -417.16429450 energy(sigma->0) = -417.16357598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7198 total energy-change (2. order) :-0.8663056E-03 (-0.1898213E-05) number of electron 674.0000014 magnetization -0.0154428 augmentation part 200.2336263 magnetization -0.0095355 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.136595 electrons x Angstroem Tr[quadrupol] -14414.367385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000546 eV added-field ion interaction -9.398145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15986E-02 rms(broyden)= 0.15982E-02 rms(prec ) = 0.17886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 19.7187 10.9590 3.2636 2.2807 2.2807 2.6859 2.1222 2.0025 1.0639 1.0639 1.0479 1.0479 0.9797 0.8499 0.6994 0.6272 0.6272 0.5887 0.5033 0.5033 0.4922 0.4324 0.0987 0.3584 0.3584 0.3356 0.1888 0.1662 0.1655 0.1748 0.1717 0.3065 0.3017 0.2769 0.2713 0.2395 0.2395 0.2472 0.2472 0.2520 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.25348872 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399207.76750216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74083432 PAW double counting = 63325.64172207 -61704.78924600 entropy T*S EENTRO = 0.00107899 eigenvalues EBANDS = -2527.09509060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16408302 eV energy without entropy = -417.16516201 energy(sigma->0) = -417.16444269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6612 total energy-change (2. order) :-0.6666821E-03 (-0.7460930E-06) number of electron 674.0000014 magnetization -0.0038031 augmentation part 200.2332956 magnetization 0.0007742 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.137457 electrons x Angstroem Tr[quadrupol] -14414.399489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000553 eV added-field ion interaction -9.047294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93653E-03 rms(broyden)= 0.93616E-03 rms(prec ) = 0.11114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 19.6562 11.1366 3.2675 2.2766 2.2766 2.6805 2.2220 2.2220 1.0894 1.0894 1.0811 1.0811 1.0199 0.8703 0.7302 0.6221 0.6221 0.6046 0.6046 0.5956 0.4714 0.4714 0.1031 0.3763 0.3630 0.3504 0.1662 0.1656 0.1748 0.1719 0.1888 0.3266 0.3070 0.2996 0.2269 0.2738 0.2738 0.2428 0.2571 0.2571 0.2493 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.60433332 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399208.19995737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74123554 PAW double counting = 63325.75594265 -61704.90402976 entropy T*S EENTRO = 0.00108435 eigenvalues EBANDS = -2527.01399008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16474970 eV energy without entropy = -417.16583405 energy(sigma->0) = -417.16511115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6344 total energy-change (2. order) :-0.4464815E-03 (-0.4535810E-06) number of electron 674.0000014 magnetization -0.0004712 augmentation part 200.2332392 magnetization 0.0011976 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.137856 electrons x Angstroem Tr[quadrupol] -14414.427902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000556 eV added-field ion interaction -8.662250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65353E-03 rms(broyden)= 0.65302E-03 rms(prec ) = 0.73638E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4594 19.6555 11.1698 3.4110 2.2849 2.2849 2.6435 2.2802 2.2802 1.1059 1.1059 1.1385 1.1385 1.0051 0.8861 0.8387 0.6176 0.6176 0.6477 0.6477 0.5953 0.4914 0.4914 0.1007 0.4181 0.3652 0.3652 0.1656 0.1662 0.1748 0.1719 0.1888 0.3322 0.3286 0.3052 0.3052 0.2261 0.2829 0.2703 0.2427 0.2487 0.2487 0.2543 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.98937407 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399208.52188111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74166830 PAW double counting = 63325.85276918 -61705.00147123 entropy T*S EENTRO = 0.00108332 eigenvalues EBANDS = -2527.07737035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16519619 eV energy without entropy = -417.16627950 energy(sigma->0) = -417.16555729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4871 total energy-change (2. order) :-0.2801646E-03 (-0.2670591E-06) number of electron 674.0000014 magnetization -0.0012222 augmentation part 200.2331669 magnetization -0.0006501 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.138400 electrons x Angstroem Tr[quadrupol] -14414.435775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000560 eV added-field ion interaction -8.696455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55729E-03 rms(broyden)= 0.55670E-03 rms(prec ) = 0.63620E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 19.7670 11.2684 3.7638 2.2943 2.2943 2.5236 2.5236 2.1452 1.3903 1.0897 1.0897 1.2588 0.9896 0.9896 0.9454 0.6339 0.6339 0.6832 0.5802 0.5802 0.6011 0.0971 0.5111 0.4340 0.3832 0.1888 0.1656 0.1662 0.1748 0.1719 0.3646 0.3493 0.3341 0.2263 0.3091 0.3021 0.2919 0.2802 0.2705 0.2428 0.2489 0.2489 0.2543 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.95516396 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399208.81730072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74207469 PAW double counting = 63325.84601792 -61704.99495980 entropy T*S EENTRO = 0.00108098 eigenvalues EBANDS = -2526.74818502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16547635 eV energy without entropy = -417.16655733 energy(sigma->0) = -417.16583668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5341 total energy-change (2. order) :-0.2965945E-03 (-0.3448529E-06) number of electron 674.0000014 magnetization 0.0002951 augmentation part 200.2330864 magnetization 0.0006552 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.138697 electrons x Angstroem Tr[quadrupol] -14414.466389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000563 eV added-field ion interaction -8.301304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35649E-03 rms(broyden)= 0.35560E-03 rms(prec ) = 0.40211E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2986 13.3888 9.9828 3.0127 2.4053 2.4053 1.6423 1.6423 1.8399 1.8399 1.1188 1.1188 1.1131 0.6709 0.6709 0.7867 0.6919 0.6919 0.5452 0.5452 0.5362 0.1076 0.4433 0.3746 0.3662 0.3662 0.1656 0.1662 0.1741 0.1718 0.3245 0.2238 0.3080 0.2978 0.2355 0.2848 0.2715 0.2661 0.2473 0.2473 0.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.35031319 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399209.17965920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74255598 PAW double counting = 63325.78543655 -61704.93438737 entropy T*S EENTRO = 0.00107678 eigenvalues EBANDS = -2526.78174052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16577294 eV energy without entropy = -417.16684973 energy(sigma->0) = -417.16613187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4066 total energy-change (2. order) :-0.9786728E-04 (-0.1457396E-06) number of electron 674.0000014 magnetization 0.0029096 augmentation part 200.2330621 magnetization 0.0027712 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.138575 electrons x Angstroem Tr[quadrupol] -14414.488619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000562 eV added-field ion interaction -7.880510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26071E-03 rms(broyden)= 0.25951E-03 rms(prec ) = 0.30440E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3051 13.3554 9.9956 2.9130 2.9130 2.6164 1.6679 1.6679 1.9911 1.9911 1.2195 1.2195 1.0255 0.8159 0.6912 0.6912 0.6541 0.6541 0.5756 0.5756 0.5300 0.5300 0.1082 0.4115 0.3737 0.3737 0.1656 0.1662 0.1741 0.1718 0.3431 0.2230 0.3186 0.3069 0.2962 0.2340 0.2470 0.2470 0.2613 0.2521 0.2730 0.2702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.77110800 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399209.27269778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74268403 PAW double counting = 63325.71761870 -61704.86647965 entropy T*S EENTRO = 0.00107432 eigenvalues EBANDS = -2527.10981007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16587081 eV energy without entropy = -417.16694513 energy(sigma->0) = -417.16622892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.1285116E-03 (-0.2576107E-06) number of electron 674.0000014 magnetization 0.0008872 augmentation part 200.2331353 magnetization -0.0000235 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.138453 electrons x Angstroem Tr[quadrupol] -14414.491469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000561 eV added-field ion interaction -7.873602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22969E-03 rms(broyden)= 0.22834E-03 rms(prec ) = 0.26327E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3138 13.7519 10.0952 3.5511 2.7461 2.7461 1.6523 1.6523 1.9789 1.9789 1.2762 1.2762 1.0171 0.6765 0.6765 0.8184 0.6936 0.6936 0.6524 0.5690 0.5347 0.5347 0.4489 0.1056 0.3911 0.3651 0.3697 0.1657 0.1661 0.1741 0.1717 0.3340 0.3116 0.3069 0.2955 0.2247 0.2333 0.2531 0.2531 0.2468 0.2468 0.2725 0.2702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.77801708 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399209.40225462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74261779 PAW double counting = 63325.64638926 -61704.79516608 entropy T*S EENTRO = 0.00107707 eigenvalues EBANDS = -2526.98731148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16599932 eV energy without entropy = -417.16707639 energy(sigma->0) = -417.16635835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3280 total energy-change (2. order) :-0.2437645E-04 (-0.7514022E-07) number of electron 674.0000014 magnetization 0.0007699 augmentation part 200.2331724 magnetization 0.0003432 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.138488 electrons x Angstroem Tr[quadrupol] -14414.494917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000561 eV added-field ion interaction -7.875569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15695E-03 rms(broyden)= 0.15497E-03 rms(prec ) = 0.19415E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3184 13.8786 10.2946 3.9403 2.7401 2.7401 1.6459 1.6459 2.0216 1.9720 1.3244 1.1245 1.1245 1.0877 0.6760 0.6760 0.8102 0.6347 0.6347 0.6114 0.6114 0.5317 0.4678 0.1038 0.3887 0.3887 0.3693 0.3646 0.1749 0.1661 0.1656 0.1717 0.2091 0.3254 0.3075 0.2979 0.2321 0.2874 0.2581 0.2519 0.2457 0.2479 0.2724 0.2703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.77605005 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399209.51183745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74267353 PAW double counting = 63325.60019452 -61704.74906396 entropy T*S EENTRO = 0.00107692 eigenvalues EBANDS = -2526.87574895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16602370 eV energy without entropy = -417.16710062 energy(sigma->0) = -417.16638267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3144 total energy-change (2. order) :-0.1290548E-04 (-0.4600621E-07) number of electron 674.0000014 magnetization 0.0008455 augmentation part 200.2331499 magnetization 0.0005160 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.138450 electrons x Angstroem Tr[quadrupol] -14414.497287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000561 eV added-field ion interaction -7.873413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11204E-03 rms(broyden)= 0.10927E-03 rms(prec ) = 0.13559E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 13.9840 10.7060 4.0979 3.1038 2.5813 2.1917 1.6203 1.6203 1.8904 1.5376 1.2183 1.2183 1.0222 0.6795 0.6795 0.8160 0.7012 0.7012 0.6427 0.6197 0.5273 0.5273 0.4781 0.1035 0.3900 0.3835 0.3691 0.1657 0.1661 0.1750 0.1716 0.1995 0.3391 0.3192 0.3072 0.2972 0.2323 0.2523 0.2523 0.2481 0.2454 0.2808 0.2728 0.2701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.77820594 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399209.61076000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74285054 PAW double counting = 63325.54232302 -61704.69095603 entropy T*S EENTRO = 0.00107722 eigenvalues EBANDS = -2526.77940893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16603661 eV energy without entropy = -417.16711382 energy(sigma->0) = -417.16639568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3106 total energy-change (2. order) :-0.9572141E-05 (-0.3804351E-07) number of electron 674.0000014 magnetization 0.0008455 augmentation part 200.2331499 magnetization 0.0005160 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.138312 electrons x Angstroem Tr[quadrupol] -14414.498372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000560 eV added-field ion interaction -7.865555 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.78606531 Ewald energy TEWEN = 349294.89999833 -Hartree energ DENC = -399209.66446656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74288802 PAW double counting = 63325.51686219 -61704.66542569 entropy T*S EENTRO = 0.00107683 eigenvalues EBANDS = -2526.73367791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16604618 eV energy without entropy = -417.16712300 energy(sigma->0) = -417.16640512 -------------------------------------------------------------------------------------------------------- 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 -73.8151 2 -73.8144 3 -73.8173 4 -73.8063 5 -73.8089 6 -73.7904 7 -73.8073 8 -73.8075 9 -73.7919 10 -73.8075 11 -73.8069 12 -73.8091 13 -73.7909 14 -73.8064 15 -73.8073 16 -73.7857 17 -74.3338 18 -74.3272 19 -74.3408 20 -74.3306 21 -74.3320 22 -74.3318 23 -74.3286 24 -74.3024 25 -74.3313 26 -74.3371 27 -74.3274 28 -74.3062 29 -74.3456 30 -74.3376 31 -74.3008 32 -74.3390 33 -74.3394 34 -74.3258 35 -74.3464 36 -74.3321 37 -74.3268 38 -74.3345 39 -74.3335 40 -74.3270 41 -74.3281 42 -74.3413 43 -74.3355 44 -74.3328 45 -74.3298 46 -74.3366 47 -74.3316 48 -74.3221 49 -73.8946 50 -73.8053 51 -74.1552 52 -73.8133 53 -73.8080 54 -73.8323 55 -73.8050 56 -73.8461 57 -73.8089 58 -73.8124 59 -73.8266 60 -73.8399 61 -73.8428 62 -73.8223 63 -73.8492 64 -73.8412 65 -40.9469 66 -40.3828 67 -39.3709 68 -40.6101 69 -77.5147 70 -77.0197 71 -76.4800 72 -76.7676 73 -94.5558 E-fermi : -0.1598 XC(G=0): -5.1766 alpha+bet : -5.3955 Fermi energy: -0.1598335942 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.7367 1.00000 2 -22.0364 1.00000 3 -21.8685 1.00000 4 -21.2426 1.00000 5 -9.7916 1.00000 6 -9.7655 1.00000 7 -9.4377 1.00000 8 -9.2932 1.00000 9 -8.4073 1.00000 10 -7.9457 1.00000 11 -7.9336 1.00000 12 -7.9280 1.00000 13 -7.9260 1.00000 14 -7.9236 1.00000 15 -7.9220 1.00000 16 -7.8402 1.00000 17 -7.3030 1.00000 18 -7.2385 1.00000 19 -7.1573 1.00000 20 -7.0507 1.00000 21 -6.9993 1.00000 22 -6.9937 1.00000 23 -6.9646 1.00000 24 -6.8578 1.00000 25 -6.8539 1.00000 26 -6.8529 1.00000 27 -6.8465 1.00000 28 -6.8345 1.00000 29 -6.8332 1.00000 30 -6.8303 1.00000 31 -6.8288 1.00000 32 -6.7549 1.00000 33 -6.5914 1.00000 34 -6.3993 1.00000 35 -6.3897 1.00000 36 -6.3876 1.00000 37 -6.1178 1.00000 38 -6.0940 1.00000 39 -6.0920 1.00000 40 -6.0902 1.00000 41 -6.0869 1.00000 42 -6.0853 1.00000 43 -6.0841 1.00000 44 -6.0822 1.00000 45 -6.0813 1.00000 46 -6.0807 1.00000 47 -6.0794 1.00000 48 -6.0771 1.00000 49 -6.0755 1.00000 50 -6.0737 1.00000 51 -6.0716 1.00000 52 -5.9946 1.00000 53 -5.9838 1.00000 54 -5.9825 1.00000 55 -5.9578 1.00000 56 -5.9299 1.00000 57 -5.9240 1.00000 58 -5.9189 1.00000 59 -5.9182 1.00000 60 -5.9157 1.00000 61 -5.8086 1.00000 62 -5.7346 1.00000 63 -5.7306 1.00000 64 -5.7276 1.00000 65 -5.7241 1.00000 66 -5.7171 1.00000 67 -5.6571 1.00000 68 -5.6070 1.00000 69 -5.6012 1.00000 70 -5.5999 1.00000 71 -5.5961 1.00000 72 -5.5955 1.00000 73 -5.5736 1.00000 74 -5.2651 1.00000 75 -5.2531 1.00000 76 -5.2494 1.00000 77 -5.2477 1.00000 78 -5.2448 1.00000 79 -5.2440 1.00000 80 -5.1794 1.00000 81 -5.1544 1.00000 82 -5.1491 1.00000 83 -5.1099 1.00000 84 -5.0915 1.00000 85 -5.0893 1.00000 86 -5.0867 1.00000 87 -5.0837 1.00000 88 -5.0716 1.00000 89 -5.0532 1.00000 90 -5.0514 1.00000 91 -5.0490 1.00000 92 -5.0460 1.00000 93 -5.0410 1.00000 94 -5.0382 1.00000 95 -4.8377 1.00000 96 -4.6571 1.00000 97 -4.6425 1.00000 98 -4.6391 1.00000 99 -4.6299 1.00000 100 -4.6269 1.00000 101 -4.6217 1.00000 102 -4.5938 1.00000 103 -4.5899 1.00000 104 -4.5891 1.00000 105 -4.5830 1.00000 106 -4.5799 1.00000 107 -4.5771 1.00000 108 -4.5766 1.00000 109 -4.5743 1.00000 110 -4.5718 1.00000 111 -4.5679 1.00000 112 -4.5597 1.00000 113 -4.5498 1.00000 114 -4.4707 1.00000 115 -4.4465 1.00000 116 -4.4438 1.00000 117 -4.4424 1.00000 118 -4.4394 1.00000 119 -4.4348 1.00000 120 -4.3571 1.00000 121 -4.1678 1.00000 122 -4.1629 1.00000 123 -4.1588 1.00000 124 -4.1524 1.00000 125 -4.1485 1.00000 126 -4.1458 1.00000 127 -4.1429 1.00000 128 -4.1413 1.00000 129 -4.1123 1.00000 130 -4.0699 1.00000 131 -4.0658 1.00000 132 -4.0553 1.00000 133 -4.0200 1.00000 134 -4.0095 1.00000 135 -3.9984 1.00000 136 -3.9952 1.00000 137 -3.9899 1.00000 138 -3.9888 1.00000 139 -3.9807 1.00000 140 -3.8959 1.00000 141 -3.8528 1.00000 142 -3.8501 1.00000 143 -3.8445 1.00000 144 -3.8413 1.00000 145 -3.8392 1.00000 146 -3.8289 1.00000 147 -3.8275 1.00000 148 -3.8248 1.00000 149 -3.8121 1.00000 150 -3.7188 1.00000 151 -3.7173 1.00000 152 -3.6206 1.00000 153 -3.6157 1.00000 154 -3.6137 1.00000 155 -3.6120 1.00000 156 -3.6074 1.00000 157 -3.5924 1.00000 158 -3.5774 1.00000 159 -3.5285 1.00000 160 -3.5218 1.00000 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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. 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-.208E+01 -.704E-04 -.161E-03 -.395E-03 ----------------------------------------------------------------------------------------------- -.160E+02 0.209E+02 0.157E+02 -.256E-12 0.455E-12 0.102E-10 0.160E+02 -.209E+02 -.159E+02 -.496E-03 -.363E-03 0.239E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08441 6.40142 29.03246 -0.001947 0.002270 0.005861 9.69946 8.80014 29.03205 -0.000829 -0.000033 0.001629 8.31453 6.40152 29.03241 0.001551 0.004248 0.005664 6.92750 8.80149 29.02805 -0.001825 0.002676 -0.009702 12.47065 3.99976 29.03492 0.004256 0.003889 0.018858 11.08366 1.59959 29.02889 0.005679 0.006822 0.000533 9.69946 3.99956 29.02861 0.001106 -0.001528 -0.005622 2.76938 1.60017 29.03423 0.002972 0.005114 0.012018 15.24261 8.80299 29.02939 -0.000510 -0.003137 0.000106 13.85650 6.40163 29.03442 -0.001739 -0.005038 0.020507 12.47143 8.80146 29.02920 0.001566 0.002437 -0.001319 5.54203 6.40171 29.03390 -0.000321 -0.001274 0.015134 8.31531 1.59919 29.02875 -0.003145 0.004329 -0.000859 6.92861 4.00007 29.03383 -0.004505 0.004048 0.011035 5.54243 1.59923 29.03436 -0.007176 0.003194 0.016574 4.15550 4.00027 29.03235 -0.003502 0.001143 0.024147 12.47120 7.19765 2.27601 0.003878 0.002056 -0.046569 11.08740 4.80023 2.27514 0.000046 -0.005880 -0.047510 9.70008 7.19946 2.28137 0.002862 -0.002173 -0.048922 2.77475 4.79586 2.28920 -0.010777 0.011389 -0.046859 11.08372 9.60010 2.27554 0.005903 -0.002613 -0.047749 4.15416 2.40357 2.28721 0.009429 -0.018092 -0.044754 8.31586 9.60111 2.27396 -0.000761 -0.002476 -0.050079 1.39392 2.40407 2.28258 -0.016019 -0.011483 -0.053891 8.31450 4.80080 2.27367 -0.000959 -0.008801 -0.049743 6.92909 7.20024 2.27473 -0.001921 -0.003366 -0.042581 5.53733 4.79689 2.28363 0.019677 0.006614 -0.052230 4.15602 7.19252 2.27794 0.001970 0.014166 -0.050536 9.70231 2.39751 2.27493 -0.001603 0.009781 -0.047245 8.31497 0.00008 2.27472 -0.004859 -0.005042 -0.054903 6.92119 2.40198 2.27730 0.012979 -0.005900 -0.052626 11.08645 0.00073 2.27291 0.008961 -0.004712 -0.057025 5.53299 3.19758 4.54400 -0.007116 -0.001654 0.024404 4.15881 5.58926 4.55045 0.004134 0.005484 0.030409 2.78296 3.20112 4.56037 -0.007240 -0.008194 0.026972 12.47158 5.59606 4.53340 -0.006489 0.003407 0.010533 6.93391 0.79652 4.52541 0.005704 -0.002344 -0.008812 11.09061 7.99636 4.52895 0.001366 0.001057 -0.004057 4.15743 0.79078 4.53102 -0.001694 -0.009218 0.006962 13.86261 7.99702 4.52402 0.001807 0.005013 -0.010326 9.70112 5.59144 4.53215 -0.003588 -0.001727 0.000596 8.31972 3.18861 4.51860 0.007507 -0.006660 -0.027309 6.93259 5.59940 4.52569 0.009667 0.013147 -0.012279 11.09015 3.19237 4.52589 -0.004731 -0.003912 -0.003416 8.31326 7.99607 4.53015 -0.001889 -0.003168 -0.002465 1.38435 0.79706 4.52466 -0.003279 -0.004499 -0.005938 5.54025 7.99975 4.52133 0.000367 0.004807 -0.014153 9.70244 0.79451 4.53444 0.002199 -0.001194 -0.012406 6.95426 3.98586 6.77660 0.000658 -0.003120 0.032572 5.55397 1.56681 6.81514 0.000852 -0.012228 0.038062 4.15740 3.98143 6.87650 -0.040495 0.016534 0.090709 8.32103 1.58505 6.83400 0.000206 -0.009054 0.036283 5.55645 6.40664 6.81243 -0.008937 0.011154 0.040196 15.24704 8.79169 6.82583 -0.001036 0.000177 0.034135 13.85026 6.40369 6.82006 -0.003133 0.009932 0.036035 12.47664 8.78770 6.82319 -0.000551 0.001279 0.034492 2.76542 1.56787 6.81854 -0.004970 -0.004640 0.040390 12.45433 3.99023 6.82119 -0.011068 -0.001053 0.036611 11.08677 1.58678 6.82666 -0.000228 0.000204 0.038218 9.70610 3.98810 6.82846 0.011739 0.001466 0.040857 9.70293 8.78227 6.82445 -0.002329 0.000017 0.034092 8.32104 6.38997 6.83879 0.000969 0.003500 0.054059 6.93151 8.78766 6.82202 -0.002475 0.000641 0.033709 11.08497 6.39033 6.82684 -0.002031 0.001273 0.033669 7.25456 3.39321 9.57666 -0.152632 0.110613 -0.088529 7.26170 4.92406 9.20246 -0.757243 -0.884698 0.492001 5.18587 4.15024 9.37414 -0.845544 -0.178656 -0.350905 3.79314 4.92991 9.32358 -0.217067 0.210402 0.012458 6.72502 4.21313 9.70810 0.844971 0.746141 -0.841213 4.18117 4.06066 9.12046 0.871479 -0.076497 0.189909 8.44001 4.50116 11.77891 6.052615 0.149238 -1.382511 6.49183 5.67147 12.39353 -4.072923 7.774259 1.493972 7.12685 4.52244 12.14852 -1.677990 -7.859856 0.500673 ----------------------------------------------------------------------------------- total drift: -0.000189 0.000213 0.000365 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7841400048 eV energy without entropy= -454.7852168316 energy(sigma->0) = -454.78449895 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.791 6 0.375 0.213 7.205 7.792 7 0.375 0.213 7.203 7.791 8 0.375 0.213 7.203 7.791 9 0.375 0.213 7.205 7.792 10 0.375 0.213 7.203 7.791 11 0.375 0.213 7.203 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.213 7.204 7.792 14 0.375 0.213 7.203 7.791 15 0.375 0.213 7.203 7.791 16 0.376 0.212 7.203 7.791 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.198 7.836 19 0.366 0.274 7.197 7.836 20 0.365 0.273 7.197 7.836 21 0.366 0.273 7.197 7.836 22 0.366 0.274 7.197 7.837 23 0.366 0.273 7.198 7.837 24 0.365 0.272 7.201 7.839 25 0.366 0.273 7.197 7.836 26 0.366 0.274 7.197 7.836 27 0.365 0.273 7.198 7.836 28 0.365 0.273 7.201 7.838 29 0.366 0.273 7.195 7.834 30 0.365 0.273 7.196 7.834 31 0.365 0.272 7.201 7.838 32 0.365 0.273 7.196 7.834 33 0.367 0.276 7.197 7.840 34 0.366 0.274 7.198 7.838 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.199 7.838 37 0.366 0.273 7.199 7.838 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 0.275 7.199 7.840 44 0.366 0.274 7.199 7.839 45 0.365 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 7.839 49 0.377 0.225 7.215 7.817 50 0.375 0.214 7.211 7.800 51 0.356 0.240 7.166 7.762 52 0.376 0.216 7.204 7.797 53 0.376 0.216 7.213 7.804 54 0.376 0.216 7.201 7.793 55 0.376 0.215 7.211 7.802 56 0.376 0.217 7.200 7.794 57 0.374 0.213 7.209 7.796 58 0.375 0.214 7.209 7.798 59 0.376 0.215 7.202 7.793 60 0.376 0.218 7.202 7.796 61 0.377 0.216 7.201 7.794 62 0.377 0.218 7.204 7.799 63 0.376 0.217 7.200 7.794 64 0.377 0.216 7.201 7.794 65 1.152 0.611 0.346 2.109 66 1.096 0.570 0.311 1.977 67 1.097 0.704 0.311 2.112 68 1.178 0.632 0.354 2.164 69 0.147 0.640 0.000 0.787 70 0.148 0.637 0.000 0.785 71 0.153 0.640 0.000 0.793 72 0.153 0.644 0.000 0.797 73 0.513 0.742 0.166 1.420 -------------------------------------------------- tot 29.33 21.48 462.32 513.13 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): 5451.441 User time (sec): 4655.413 System time (sec): 796.028 Elapsed time (sec): 5455.240 Maximum memory used (kb): 217896. Average memory used (kb): N/A Minor page faults: 215701 Major page faults: 8 Voluntary context switches: 3275