vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.15 14:13:11 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 2.81 18 2.81 19 2.81 2 0.417 0.917 0.999- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.81 19 2.81 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 25 2.80 26 2.80 19 2.81 4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 6 2.77 3 2.77 2 2.77 32 2.81 23 2.81 26 2.81 5 0.917 0.417 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.80 24 2.81 20 2.82 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 2.81 32 2.81 24 2.83 7 0.667 0.417 0.999- 14 2.77 6 2.77 13 2.77 5 2.77 3 2.77 1 2.77 25 2.81 29 2.81 18 2.81 8 0.166 0.167 0.999- 4 2.77 5 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.80 24 2.81 22 2.82 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 2.81 32 2.81 28 2.82 10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.80 28 2.80 20 2.82 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 2.81 21 2.81 17 2.81 12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.80 28 2.80 27 2.82 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 2.81 29 2.81 31 2.82 14 0.417 0.417 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.81 27 2.82 15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.81 22 2.82 16 0.167 0.417 0.999- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.81 22 2.82 20 2.82 17 0.750 0.750 0.079- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78 30 2.78 10 2.80 1 2.81 11 2.81 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.78 5 2.80 1 2.81 7 2.81 19 0.500 0.750 0.079- 45 2.75 38 2.76 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.81 3 2.81 2 2.81 20 0.001 0.499 0.079- 36 2.75 22 2.76 24 2.76 27 2.76 34 2.76 28 2.76 35 2.77 18 2.78 17 2.78 16 2.82 5 2.82 10 2.82 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78 22 2.78 15 2.81 2 2.81 11 2.81 22 0.249 0.250 0.079- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 35 2.76 31 2.77 23 2.77 21 2.78 16 2.82 8 2.82 15 2.82 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.76 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.80 2 2.80 4 2.81 24 0.001 0.251 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 35 2.78 29 2.78 32 2.78 8 2.81 5 2.81 6 2.83 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78 27 2.78 14 2.80 3 2.80 7 2.81 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 2.81 27 0.250 0.500 0.079- 43 2.75 20 2.76 33 2.76 34 2.76 22 2.76 28 2.76 31 2.76 25 2.78 26 2.78 16 2.81 14 2.82 12 2.82 28 0.000 0.749 0.079- 40 2.75 47 2.75 27 2.76 20 2.76 17 2.77 26 2.77 34 2.77 30 2.78 32 2.78 10 2.80 12 2.80 9 2.82 29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78 31 2.78 6 2.81 13 2.81 7 2.81 30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78 28 2.78 9 2.81 13 2.81 11 2.81 31 0.499 0.250 0.079- 42 2.75 37 2.76 27 2.76 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.80 14 2.81 13 2.82 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.81 9 2.81 4 2.81 33 0.333 0.333 0.156- 35 2.75 22 2.75 34 2.76 27 2.76 49 2.76 31 2.77 39 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 2.76 27 2.76 43 2.77 36 2.77 28 2.77 40 2.78 47 2.78 53 2.78 55 2.79 51 2.82 35 0.084 0.333 0.157- 33 2.75 34 2.76 22 2.76 20 2.77 36 2.77 39 2.77 24 2.78 44 2.78 46 2.78 58 2.78 57 2.79 51 2.80 36 0.834 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.76 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- 19 2.76 17 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.79 61 2.79 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 2.75 17 2.76 30 2.76 47 2.76 48 2.77 38 2.77 37 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 19 2.76 25 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.80 62 2.80 42 0.584 0.332 0.156- 29 2.75 31 2.75 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 2.75 25 2.76 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.78 33 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 48 2.77 42 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 2.75 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.79 61 2.79 62 2.81 46 0.083 0.083 0.156- 24 2.75 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 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.79 54 2.80 63 2.80 48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.76 29 2.77 47 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.79 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.61 60 2.75 42 2.76 52 2.76 33 2.76 62 2.77 43 2.77 53 2.79 50 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 2.70 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 2.82 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 2.79 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 59 2.77 55 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- 52 2.77 58 2.77 57 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 2.79 45 2.79 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 54 2.77 62 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 0.352 0.330- 69 0.99 66 1.60 67 2.22 66 0.398 0.513 0.316- 69 1.02 65 1.60 67 2.24 49 2.61 67 0.250 0.432 0.323- 70 1.02 69 1.56 68 1.59 65 2.22 66 2.24 51 2.70 68 0.085 0.513 0.321- 70 0.97 67 1.59 51 2.65 69 0.386 0.439 0.332- 65 0.99 66 1.02 67 1.56 70 0.166 0.422 0.314- 68 0.97 67 1.02 71 0.529 0.471 0.405- 72 0.286 0.597 0.427- 73 0.409 0.463 0.420- 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) 0.666450400 0.666748210 0.999138570 0.416629820 0.916563600 0.999124250 0.416625340 0.666755190 0.999142220 0.166539470 0.916706020 0.998972030 0.916535950 0.416591960 0.999211160 0.916407250 0.166591760 0.998990010 0.666613650 0.416587020 0.998989630 0.166486270 0.166668370 0.999188490 0.916424290 0.916924820 0.999017170 0.916453640 0.666812750 0.999199180 0.666582040 0.916709560 0.999008220 0.166532040 0.666806190 0.999190170 0.666834070 0.166559650 0.998989770 0.416709420 0.416632270 0.999185260 0.416712440 0.166568610 0.999196610 0.166539450 0.416664130 0.999110190 0.750091370 0.749602800 0.078515540 0.750120270 0.500010020 0.078481080 0.500056110 0.749830600 0.078735140 0.000740930 0.499398470 0.079059220 0.499797350 0.999863550 0.078493850 0.249449640 0.250499810 0.078973570 0.250168000 0.999979480 0.078432970 0.000699130 0.250512030 0.078780620 0.499966060 0.500085600 0.078427780 0.250116950 0.749917900 0.078466300 0.249602840 0.499533040 0.078844970 0.000443170 0.748931350 0.078606160 0.750388900 0.249636210 0.078470880 0.750048730 0.000072310 0.078467000 0.499062710 0.250253890 0.078576860 0.999917060 0.000141610 0.078398860 0.332576170 0.333071930 0.156363170 0.084117500 0.582096960 0.156595610 0.084363840 0.333424280 0.156904810 0.833551210 0.582838690 0.156011640 0.583978140 0.082988900 0.155749490 0.583973040 0.832855520 0.155863960 0.333840380 0.082418260 0.155930160 0.833970430 0.832900010 0.155707690 0.583888920 0.582359950 0.155976010 0.584397270 0.332115600 0.155524310 0.333749030 0.583158830 0.155764700 0.834097870 0.332500810 0.155763230 0.333461330 0.832822440 0.155909350 0.083389260 0.083045500 0.155718480 0.083171780 0.833179000 0.155623100 0.833794660 0.082779850 0.156059980 0.419711500 0.415197110 0.233354710 0.419395190 0.163217750 0.234559780 0.167770790 0.414645980 0.236531990 0.668052850 0.165099410 0.235205250 0.167638180 0.667188290 0.234495540 0.917461780 0.915676040 0.234920730 0.915869760 0.666911710 0.234729830 0.667789000 0.915239630 0.234824910 0.167845010 0.163334570 0.234661640 0.915647910 0.415592270 0.234753520 0.917408860 0.165262070 0.234945760 0.667820080 0.415377450 0.235010100 0.417886760 0.914684580 0.234869400 0.417824890 0.665508670 0.235384450 0.167639680 0.915240880 0.234788730 0.667108900 0.665564070 0.234952800 0.477746140 0.352369330 0.329925630 0.398057280 0.513459270 0.316340340 0.250471130 0.431894500 0.322613870 0.085381530 0.512572220 0.320981630 0.385570360 0.438706810 0.332218310 0.166459440 0.422371170 0.314041850 0.529317570 0.470618520 0.405269630 0.285553770 0.597376050 0.427498260 0.408670220 0.463495770 0.420053320 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) 0.66645040 0.66674821 0.99913857 0.41662982 0.91656360 0.99912425 0.41662534 0.66675519 0.99914222 0.16653947 0.91670602 0.99897203 0.91653595 0.41659196 0.99921116 0.91640725 0.16659176 0.99899001 0.66661365 0.41658702 0.99898963 0.16648627 0.16666837 0.99918849 0.91642429 0.91692482 0.99901717 0.91645364 0.66681275 0.99919918 0.66658204 0.91670956 0.99900822 0.16653204 0.66680619 0.99919017 0.66683407 0.16655965 0.99898977 0.41670942 0.41663227 0.99918526 0.41671244 0.16656861 0.99919661 0.16653945 0.41666413 0.99911019 0.75009137 0.74960280 0.07851554 0.75012027 0.50001002 0.07848108 0.50005611 0.74983060 0.07873514 0.00074093 0.49939847 0.07905922 0.49979735 0.99986355 0.07849385 0.24944964 0.25049981 0.07897357 0.25016800 0.99997948 0.07843297 0.00069913 0.25051203 0.07878062 0.49996606 0.50008560 0.07842778 0.25011695 0.74991790 0.07846630 0.24960284 0.49953304 0.07884497 0.00044317 0.74893135 0.07860616 0.75038890 0.24963621 0.07847088 0.75004873 0.00007231 0.07846700 0.49906271 0.25025389 0.07857686 0.99991706 0.00014161 0.07839886 0.33257617 0.33307193 0.15636317 0.08411750 0.58209696 0.15659561 0.08436384 0.33342428 0.15690481 0.83355121 0.58283869 0.15601164 0.58397814 0.08298890 0.15574949 0.58397304 0.83285552 0.15586396 0.33384038 0.08241826 0.15593016 0.83397043 0.83290001 0.15570769 0.58388892 0.58235995 0.15597601 0.58439727 0.33211560 0.15552431 0.33374903 0.58315883 0.15576470 0.83409787 0.33250081 0.15576323 0.33346133 0.83282244 0.15590935 0.08338926 0.08304550 0.15571848 0.08317178 0.83317900 0.15562310 0.83379466 0.08277985 0.15605998 0.41971150 0.41519711 0.23335471 0.41939519 0.16321775 0.23455978 0.16777079 0.41464598 0.23653199 0.66805285 0.16509941 0.23520525 0.16763818 0.66718829 0.23449554 0.91746178 0.91567604 0.23492073 0.91586976 0.66691171 0.23472983 0.66778900 0.91523963 0.23482491 0.16784501 0.16333457 0.23466164 0.91564791 0.41559227 0.23475352 0.91740886 0.16526207 0.23494576 0.66782008 0.41537745 0.23501010 0.41788676 0.91468458 0.23486940 0.41782489 0.66550867 0.23538445 0.16763968 0.91524088 0.23478873 0.66710890 0.66556407 0.23495280 0.47774614 0.35236933 0.32992563 0.39805728 0.51345927 0.31634034 0.25047113 0.43189450 0.32261387 0.08538153 0.51257222 0.32098163 0.38557036 0.43870681 0.33221831 0.16645944 0.42237117 0.31404185 0.52931757 0.47061852 0.40526963 0.28555377 0.59737605 0.42749826 0.40867022 0.46349577 0.42005332 position of ions in cartesian coordinates (Angst): 11.08495430 6.40180764 29.02738339 9.70005764 8.80041936 29.02696736 8.31520754 6.40187466 29.02748943 6.92812044 8.80178681 29.02254500 12.47089912 3.99992314 29.02949231 11.08360863 1.59953696 29.02306737 9.70000819 3.99987571 29.02305633 2.76973440 1.60027253 29.02883369 15.24323135 8.80388763 29.02385643 13.85707300 6.40242732 29.02914426 12.47206203 8.80182080 29.02359641 5.54273085 6.40236434 29.02888250 8.31643774 1.59922865 29.02306039 6.92959583 4.00031018 29.02873985 5.54341391 1.59931468 29.02906959 4.15616300 4.00061608 29.02655889 12.47157365 7.19733906 2.28106566 11.08828897 4.80086473 2.28006451 9.70072053 7.19952629 2.28744557 2.77660507 4.79499291 2.29686087 11.08389684 9.60022692 2.28043551 4.15425639 2.40518321 2.29437254 8.31692385 9.60134003 2.27866680 1.39645210 2.40530054 2.28876687 8.31527323 4.80159042 2.27851602 6.93015400 7.20036450 2.27963512 5.53645816 4.79628499 2.29063640 4.15657687 7.19089210 2.28369839 9.70333254 2.39689132 2.27976818 8.31611611 0.00069429 2.27965546 6.92032829 2.40282200 2.28284715 11.08676546 0.00135967 2.27767583 5.53360633 3.19800248 4.54272693 4.15942770 5.58902553 4.54947987 2.78365428 3.20138558 4.55846287 12.47243605 5.59614728 4.53251413 6.93455206 0.79682100 4.52489804 11.09134363 7.99669313 4.52822367 4.15813641 0.79134198 4.53014694 13.86328632 7.99712030 4.52368365 9.70180133 5.59155064 4.53147899 8.32022032 3.18882024 4.51835602 6.93295394 5.59922111 4.52533993 11.09076129 3.19251885 4.52529722 8.31376197 7.99637551 4.52954236 1.38488696 0.79736445 4.52399713 5.54080334 7.99979904 4.52122611 9.70308398 0.79481380 4.53391853 6.95492385 3.98653043 6.77951671 5.55458197 1.56714127 6.81452690 4.15862723 3.98123874 6.87182435 8.32185547 1.58520810 6.83327936 5.55711266 6.40603309 6.81266057 15.24781135 8.79189742 6.82501337 13.85114816 6.40337749 6.81946726 12.47729499 8.78770722 6.82222957 2.76631786 1.56826293 6.81748618 12.45551178 3.99032458 6.82015551 11.08734231 1.58676989 6.82574055 9.70667857 3.98826198 6.82760978 9.70357695 8.78237788 6.82352211 8.32159681 6.38990615 6.83848555 6.93219642 8.78771922 6.82117845 11.08569081 6.39043808 6.82594508 7.25006544 3.38328718 9.58513468 7.25955705 4.92999820 9.19044926 5.17113394 4.14685104 9.37271043 3.78803496 4.92148116 9.32528992 6.70672929 4.21225969 9.65174255 4.18691263 4.05541244 9.12367259 8.47734120 4.51866116 11.77405946 6.47743036 5.73572828 12.41985473 7.10025149 4.45027181 12.20356128 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4763 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4213517E+04 (-0.2537908E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.193401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003496 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64868349 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399595.12266642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.41354277 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00259965 eigenvalues EBANDS = 2458.92274762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4213.51684408 eV energy without entropy = 4213.51424443 energy(sigma->0) = 4213.51597753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4320047E+04 (-0.3923085E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.193401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003496 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64868349 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399595.12266642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.41354277 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00241125 eigenvalues EBANDS = -1861.11954752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.53046197 eV energy without entropy = -106.52805071 energy(sigma->0) = -106.52965822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3210308E+03 (-0.3001449E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.193401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003496 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64868349 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399595.12266642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.41354277 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01343448 eigenvalues EBANDS = -2182.16623504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.56130375 eV energy without entropy = -427.57473823 energy(sigma->0) = -427.56578191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.8387420E+01 (-0.8294797E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.193401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003496 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64868349 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399595.12266642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.41354277 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01481839 eigenvalues EBANDS = -2190.55503846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.94872326 eV energy without entropy = -435.96354165 energy(sigma->0) = -435.95366273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.2810096E+00 (-0.2803636E+00) number of electron 674.0000014 magnetization 69.8775477 augmentation part 188.3661756 magnetization 53.6223826 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.193401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99871E+01 rms(broyden)= 0.99867E+01 rms(prec ) = 0.10062E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64868349 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399595.12266642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.41354277 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01475023 eigenvalues EBANDS = -2190.83597993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.22973289 eV energy without entropy = -436.24448312 energy(sigma->0) = -436.23464963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9709 total energy-change (2. order) : 0.5024637E+02 (-0.1105532E+02) number of electron 674.0000015 magnetization 66.9303871 augmentation part 199.1443645 magnetization 48.7354805 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.653767 electrons x Angstroem Tr[quadrupol] -14387.779744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012504 eV added-field ion interaction 13.773893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70398E+01 rms(broyden)= 0.70392E+01 rms(prec ) = 0.73638E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9666 0.9666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.41356855 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -398737.02595392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.51784398 PAW double counting = 52098.76321555 -50390.70407009 entropy T*S EENTRO = 0.00936475 eigenvalues EBANDS = -2927.75734467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.98336258 eV energy without entropy = -385.99272733 energy(sigma->0) = -385.98648416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10510 total energy-change (2. order) :-0.2311866E+03 (-0.2448657E+02) number of electron 674.0000013 magnetization 65.0303581 augmentation part 188.3055073 magnetization 44.6454317 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -4.407004 electrons x Angstroem Tr[quadrupol] -14409.717605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.568192 eV added-field ion interaction -105.997837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11470E+02 rms(broyden)= 0.11470E+02 rms(prec ) = 0.14543E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7289 1.2080 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1247.08615031 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399641.25911121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.32519919 PAW double counting = 56615.17540973 -54945.53247713 entropy T*S EENTRO = -0.02550762 eigenvalues EBANDS = -2084.73968587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -617.17000934 eV energy without entropy = -617.14450172 energy(sigma->0) = -617.16150680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10324 total energy-change (2. order) : 0.8881746E+02 (-0.1176803E+02) number of electron 674.0000015 magnetization 62.6790215 augmentation part 196.5618679 magnetization 49.5265542 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.578195 electrons x Angstroem Tr[quadrupol] -14412.707556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.374573 eV added-field ion interaction 128.767331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92830E+01 rms(broyden)= 0.92826E+01 rms(prec ) = 0.11315E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7152 1.5704 0.4075 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1482.04493731 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399294.32164120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.57234644 PAW double counting = 59016.63241162 -57375.61529100 entropy T*S EENTRO = -0.00927289 eigenvalues EBANDS = -2549.45605022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -528.35254667 eV energy without entropy = -528.34327378 energy(sigma->0) = -528.34945571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) : 0.1402563E+03 (-0.6284021E+01) number of electron 674.0000014 magnetization 60.1490966 augmentation part 202.3380642 magnetization 47.0355718 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.134728 electrons x Angstroem Tr[quadrupol] -14390.417769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000531 eV added-field ion interaction 4.446450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41316E+01 rms(broyden)= 0.41313E+01 rms(prec ) = 0.51593E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7538 1.8816 0.5917 0.4018 0.1400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.09809853 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -398728.75344616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.02739625 PAW double counting = 61353.58439094 -59738.47878112 entropy T*S EENTRO = -0.02173134 eigenvalues EBANDS = -2828.35215449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.09621413 eV energy without entropy = -388.07448279 energy(sigma->0) = -388.08897035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10075 total energy-change (2. order) : 0.1123913E+02 (-0.2145503E+01) number of electron 674.0000015 magnetization 58.5479128 augmentation part 201.4597866 magnetization 41.0921983 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.193883 electrons x Angstroem Tr[quadrupol] -14401.512715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001100 eV added-field ion interaction 7.555692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27880E+01 rms(broyden)= 0.27877E+01 rms(prec ) = 0.33141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7494 2.0834 0.6607 0.4327 0.4327 0.1376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.20677251 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399056.23878825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.45562751 PAW double counting = 61896.91175081 -60276.44503817 entropy T*S EENTRO = -0.00774818 eigenvalues EBANDS = -2500.53967045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.85708096 eV energy without entropy = -376.84933278 energy(sigma->0) = -376.85449823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9982 total energy-change (2. order) :-0.3510832E+01 (-0.1003958E+01) number of electron 674.0000014 magnetization 57.2622173 augmentation part 201.2746070 magnetization 40.8356614 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.305136 electrons x Angstroem Tr[quadrupol] -14398.088431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002724 eV added-field ion interaction -10.070423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24064E+01 rms(broyden)= 0.24062E+01 rms(prec ) = 0.28952E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6993 2.0727 0.6698 0.6698 0.1370 0.3232 0.3232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.57903239 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399014.97514528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.38442175 PAW double counting = 62309.91203946 -60692.56353626 entropy T*S EENTRO = -0.00546738 eigenvalues EBANDS = -2522.49927041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.36791247 eV energy without entropy = -380.36244509 energy(sigma->0) = -380.36609001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9967 total energy-change (2. order) : 0.1313571E+01 (-0.3279516E+00) number of electron 674.0000015 magnetization 56.1485318 augmentation part 200.7875437 magnetization 39.5471733 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.520994 electrons x Angstroem Tr[quadrupol] -14402.360294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007941 eV added-field ion interaction 20.303313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18660E+01 rms(broyden)= 0.18658E+01 rms(prec ) = 0.23335E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6817 1.9666 0.8096 0.8096 0.4150 0.4150 0.1361 0.2199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.94755208 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399108.87846198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.38141651 PAW double counting = 62334.85854918 -60716.04182970 entropy T*S EENTRO = 0.00162456 eigenvalues EBANDS = -2459.12320499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.05434107 eV energy without entropy = -379.05596563 energy(sigma->0) = -379.05488259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9960 total energy-change (2. order) :-0.3568148E+00 (-0.1325347E+00) number of electron 674.0000014 magnetization 54.8448700 augmentation part 200.7144633 magnetization 38.4449704 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.254413 electrons x Angstroem Tr[quadrupol] -14400.615864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001894 eV added-field ion interaction 6.878238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11198E+01 rms(broyden)= 0.11198E+01 rms(prec ) = 0.11558E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6603 1.9092 0.9286 0.9286 0.4127 0.4127 0.3364 0.1363 0.2180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.52852438 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399092.51471214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.01752571 PAW double counting = 62150.48406931 -60529.79283745 entropy T*S EENTRO = 0.00060787 eigenvalues EBANDS = -2462.93434680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.41115586 eV energy without entropy = -379.41176373 energy(sigma->0) = -379.41135848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10321 total energy-change (2. order) :-0.2753595E+01 (-0.6258163E-01) number of electron 674.0000014 magnetization 51.6279006 augmentation part 200.6773402 magnetization 35.4644551 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.225567 electrons x Angstroem Tr[quadrupol] -14400.695195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001489 eV added-field ion interaction 6.771392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97725E+00 rms(broyden)= 0.97722E+00 rms(prec ) = 0.10467E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7192 1.7512 1.3228 1.3228 0.5210 0.4600 0.4600 0.1363 0.2496 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.42208337 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399100.99930063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.98603681 PAW double counting = 62041.12886195 -60419.13436686 entropy T*S EENTRO = 0.00392187 eigenvalues EBANDS = -2456.37200029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.16475053 eV energy without entropy = -382.16867240 energy(sigma->0) = -382.16605782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10761 total energy-change (2. order) :-0.5568362E+01 (-0.9205718E-01) number of electron 674.0000014 magnetization 49.7306560 augmentation part 200.7938113 magnetization 33.8513308 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.078953 electrons x Angstroem Tr[quadrupol] -14400.646884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction 1.663425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15061E+01 rms(broyden)= 0.15061E+01 rms(prec ) = 0.19085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6938 1.6037 1.6037 1.1741 0.6431 0.4877 0.4877 0.3381 0.1362 0.2544 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.31542248 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399117.28499038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.34831868 PAW double counting = 62038.24408217 -60415.93078555 entropy T*S EENTRO = -0.00376280 eigenvalues EBANDS = -2438.22140992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.73311208 eV energy without entropy = -387.72934928 energy(sigma->0) = -387.73185781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10664 total energy-change (2. order) :-0.1233627E+00 (-0.7293631E-01) number of electron 674.0000014 magnetization 47.0479638 augmentation part 200.4570480 magnetization 31.6776378 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.215447 electrons x Angstroem Tr[quadrupol] -14402.216712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001358 eV added-field ion interaction 3.896326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84885E+00 rms(broyden)= 0.84882E+00 rms(prec ) = 0.95337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7144 1.7719 1.7719 0.9279 0.9279 0.5782 0.5782 0.3960 0.3357 0.1362 0.2258 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.54714796 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399167.56824494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.94426471 PAW double counting = 62116.40764265 -60494.09392709 entropy T*S EENTRO = 0.00580073 eigenvalues EBANDS = -2389.89917208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.85647479 eV energy without entropy = -387.86227552 energy(sigma->0) = -387.85840837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11057 total energy-change (2. order) :-0.4289773E+01 (-0.7538469E-01) number of electron 674.0000014 magnetization 43.7202743 augmentation part 200.3231312 magnetization 29.2071514 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.216419 electrons x Angstroem Tr[quadrupol] -14403.647702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001370 eV added-field ion interaction 5.205346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63771E+00 rms(broyden)= 0.63768E+00 rms(prec ) = 0.65963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7252 1.8439 1.8439 1.0890 1.0890 0.5789 0.5789 0.4078 0.4078 0.1363 0.2950 0.2256 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.85615512 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399203.99893743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.57900227 PAW double counting = 62182.44617991 -60560.60190897 entropy T*S EENTRO = -0.01350076 eigenvalues EBANDS = -2355.21325150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.14624810 eV energy without entropy = -392.13274734 energy(sigma->0) = -392.14174784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11467 total energy-change (2. order) :-0.3874486E+01 (-0.9024966E-01) number of electron 674.0000014 magnetization 39.1633199 augmentation part 200.2480483 magnetization 25.5787182 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.137797 electrons x Angstroem Tr[quadrupol] -14405.047946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000556 eV added-field ion interaction 6.192281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54480E+00 rms(broyden)= 0.54478E+00 rms(prec ) = 0.55476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7787 2.3303 2.0309 1.1249 1.1249 0.7064 0.7064 0.4637 0.4637 0.1363 0.3330 0.2715 0.2265 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.84390568 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399237.08365183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.81821305 PAW double counting = 62194.95550683 -60573.47094414 entropy T*S EENTRO = -0.02125985 eigenvalues EBANDS = -2323.86251729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.02073429 eV energy without entropy = -395.99947444 energy(sigma->0) = -396.01364768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12041 total energy-change (2. order) :-0.4336215E+01 (-0.1373070E+00) number of electron 674.0000014 magnetization 32.5160108 augmentation part 200.2734184 magnetization 20.6638552 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.049076 electrons x Angstroem Tr[quadrupol] -14406.074554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction -2.498219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55436E+00 rms(broyden)= 0.55434E+00 rms(prec ) = 0.60615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8817 3.6873 2.0910 1.3035 1.3035 0.6876 0.6876 0.5128 0.4678 0.4678 0.1363 0.3172 0.2521 0.2245 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.15389055 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399263.63696283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.91248734 PAW double counting = 62135.90685276 -60514.51992930 entropy T*S EENTRO = -0.02041088 eigenvalues EBANDS = -2289.95289066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.35694977 eV energy without entropy = -400.33653889 energy(sigma->0) = -400.35014614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12933 total energy-change (2. order) :-0.5108723E+01 (-0.2628482E+00) number of electron 674.0000014 magnetization 27.8714990 augmentation part 200.1181741 magnetization 18.4903472 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.202438 electrons x Angstroem Tr[quadrupol] -14408.387165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001199 eV added-field ion interaction -9.097064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52439E+00 rms(broyden)= 0.52437E+00 rms(prec ) = 0.54992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9279 4.6883 2.1885 1.3485 1.3485 0.7369 0.7369 0.5136 0.4693 0.4693 0.1363 0.3312 0.2818 0.2393 0.2276 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.55391635 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399316.15204722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.44457261 PAW double counting = 62020.07361997 -60398.21942975 entropy T*S EENTRO = -0.01381552 eigenvalues EBANDS = -2232.95250242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.46567272 eV energy without entropy = -405.45185720 energy(sigma->0) = -405.46106755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12116 total energy-change (2. order) :-0.3543841E+01 (-0.1258581E+00) number of electron 674.0000014 magnetization 24.6041195 augmentation part 199.9511982 magnetization 17.1352848 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.321288 electrons x Angstroem Tr[quadrupol] -14409.934032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003020 eV added-field ion interaction -14.437887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53696E+00 rms(broyden)= 0.53694E+00 rms(prec ) = 0.55704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9165 5.0510 2.2689 1.3635 1.3635 0.7613 0.7613 0.4766 0.4766 0.4789 0.3585 0.1363 0.3086 0.2530 0.2283 0.2028 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.21127291 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399348.11785464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.79768699 PAW double counting = 61912.16843045 -60289.70052479 entropy T*S EENTRO = -0.02738176 eigenvalues EBANDS = -2197.14115625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.00951383 eV energy without entropy = -408.98213207 energy(sigma->0) = -409.00038658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11456 total energy-change (2. order) :-0.2002589E+01 (-0.5807497E-01) number of electron 674.0000014 magnetization 23.1997512 augmentation part 199.8676302 magnetization 17.2614014 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.412543 electrons x Angstroem Tr[quadrupol] -14410.927546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004979 eV added-field ion interaction -17.307806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51114E+00 rms(broyden)= 0.51113E+00 rms(prec ) = 0.52205E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8724 5.0018 2.2333 1.3578 1.3578 0.7666 0.7666 0.4831 0.4831 0.4903 0.2041 0.3755 0.1363 0.3107 0.2525 0.2270 0.2033 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.33939434 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399363.60795956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.23615911 PAW double counting = 61821.55791983 -60198.60054986 entropy T*S EENTRO = -0.03286602 eigenvalues EBANDS = -2179.70421352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.01210243 eV energy without entropy = -410.97923641 energy(sigma->0) = -411.00114709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10725 total energy-change (2. order) :-0.7353290E+00 (-0.1179818E-01) number of electron 674.0000014 magnetization 25.2951517 augmentation part 199.8543666 magnetization 20.1010784 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.453609 electrons x Angstroem Tr[quadrupol] -14411.288209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006020 eV added-field ion interaction -17.677280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52533E+00 rms(broyden)= 0.52533E+00 rms(prec ) = 0.53928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9235 5.0235 2.1778 1.5434 1.3142 1.3142 0.8167 0.8167 0.5305 0.5305 0.4590 0.4590 0.1363 0.3428 0.3049 0.2499 0.2249 0.2041 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.96888057 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399366.07429225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.63573027 PAW double counting = 61784.20585804 -60161.12564619 entropy T*S EENTRO = -0.03051752 eigenvalues EBANDS = -2177.12745757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.74743139 eV energy without entropy = -411.71691387 energy(sigma->0) = -411.73725888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10631 total energy-change (2. order) : 0.6932299E+00 (-0.1283491E-01) number of electron 674.0000014 magnetization 28.1542094 augmentation part 199.8756198 magnetization 21.6687260 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.422086 electrons x Angstroem Tr[quadrupol] -14410.879471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005212 eV added-field ion interaction -16.448841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50470E+00 rms(broyden)= 0.50469E+00 rms(prec ) = 0.53012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 5.7116 2.6808 2.2334 1.2974 1.2974 0.8250 0.8250 0.6250 0.6250 0.4644 0.4644 0.4310 0.1363 0.3236 0.2949 0.2522 0.2251 0.2041 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.19812619 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399364.22379060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.24595303 PAW double counting = 61819.24202151 -60196.15129059 entropy T*S EENTRO = -0.03212241 eigenvalues EBANDS = -2180.13311193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.05420152 eV energy without entropy = -411.02207912 energy(sigma->0) = -411.04349405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11633 total energy-change (2. order) : 0.4184711E+00 (-0.1804453E-01) number of electron 674.0000014 magnetization 30.1204132 augmentation part 199.8916351 magnetization 21.8840432 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.440876 electrons x Angstroem Tr[quadrupol] -14410.465851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005686 eV added-field ion interaction -17.181059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58998E+00 rms(broyden)= 0.58997E+00 rms(prec ) = 0.67175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0842 6.4916 3.8216 2.3079 1.3335 1.3335 0.8664 0.8664 0.6594 0.6594 0.5411 0.4695 0.4695 0.1363 0.3432 0.3063 0.2513 0.2040 0.2258 0.2229 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.46543423 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399362.85927425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.92415334 PAW double counting = 61817.16913127 -60193.77805460 entropy T*S EENTRO = -0.01497212 eigenvalues EBANDS = -2181.34216155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.63573042 eV energy without entropy = -410.62075830 energy(sigma->0) = -410.63073971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11906 total energy-change (2. order) :-0.4912931E-01 (-0.1844206E-01) number of electron 674.0000014 magnetization 34.1692896 augmentation part 199.8881410 magnetization 25.0622864 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.463942 electrons x Angstroem Tr[quadrupol] -14410.640898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006297 eV added-field ion interaction -18.079976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60836E+00 rms(broyden)= 0.60835E+00 rms(prec ) = 0.65780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1205 6.3727 5.3441 2.3576 1.3417 1.3417 0.9209 0.9209 0.6883 0.6883 0.4870 0.4870 0.4788 0.3507 0.1363 0.3083 0.2555 0.2555 0.2251 0.2040 0.1751 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.56590636 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399364.84427853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.18587457 PAW double counting = 61793.60718478 -60170.09850497 entropy T*S EENTRO = -0.00908922 eigenvalues EBANDS = -2178.89196598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.68485973 eV energy without entropy = -410.67577051 energy(sigma->0) = -410.68182999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11073 total energy-change (2. order) : 0.3144406E+00 (-0.1394700E-01) number of electron 674.0000014 magnetization 29.2393234 augmentation part 199.8913384 magnetization 19.1573975 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.449234 electrons x Angstroem Tr[quadrupol] -14410.396953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005904 eV added-field ion interaction -17.506796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70259E+00 rms(broyden)= 0.70258E+00 rms(prec ) = 0.71516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0446 7.1566 3.6481 2.3339 1.3594 1.3594 0.8978 0.8978 0.3414 0.6755 0.6755 0.5288 0.4874 0.4874 0.3571 0.1363 0.3104 0.2770 0.2523 0.2252 0.2040 0.1750 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.13947925 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399360.56902222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.71726915 PAW double counting = 61813.34380846 -60189.91834732 entropy T*S EENTRO = -0.00584549 eigenvalues EBANDS = -2183.87777426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.37041917 eV energy without entropy = -410.36457368 energy(sigma->0) = -410.36847067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11408 total energy-change (2. order) :-0.1091065E+01 (-0.1986268E-01) number of electron 674.0000014 magnetization 23.3713761 augmentation part 199.8890186 magnetization 14.5065888 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.492238 electrons x Angstroem Tr[quadrupol] -14411.038503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007089 eV added-field ion interaction -19.182670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56330E+00 rms(broyden)= 0.56329E+00 rms(prec ) = 0.58595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 9.9772 2.2665 1.6564 1.6564 1.4738 1.4738 0.9486 0.9486 0.7597 0.7597 0.5209 0.5209 0.4426 0.4426 0.3529 0.1363 0.3109 0.2584 0.2485 0.2252 0.2040 0.1749 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.46242156 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399364.75318873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.48948889 PAW double counting = 61761.06268855 -60137.60394652 entropy T*S EENTRO = -0.00723145 eigenvalues EBANDS = -2177.91172981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46148425 eV energy without entropy = -411.45425280 energy(sigma->0) = -411.45907377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13108 total energy-change (2. order) :-0.1173392E+01 (-0.5594915E-01) number of electron 674.0000014 magnetization 20.6580834 augmentation part 199.9331411 magnetization 13.8881030 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.499242 electrons x Angstroem Tr[quadrupol] -14411.674980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007292 eV added-field ion interaction -17.966045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51661E+00 rms(broyden)= 0.51660E+00 rms(prec ) = 0.52697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1708 11.1692 2.2153 1.8002 1.8002 1.5663 1.5663 1.0042 1.0042 0.7635 0.7635 0.5284 0.5284 0.4477 0.4288 0.4288 0.1363 0.3393 0.3099 0.2517 0.2517 0.2251 0.2040 0.1749 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.67884349 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399352.37786098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.15501268 PAW double counting = 61743.36443641 -60120.50359525 entropy T*S EENTRO = -0.02499757 eigenvalues EBANDS = -2190.72672866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.63487661 eV energy without entropy = -412.60987904 energy(sigma->0) = -412.62654409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11500 total energy-change (2. order) :-0.1115507E+01 (-0.1301023E-01) number of electron 674.0000014 magnetization 16.9348134 augmentation part 199.9469945 magnetization 11.3797109 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.472798 electrons x Angstroem Tr[quadrupol] -14411.222508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006540 eV added-field ion interaction -17.014432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52122E+00 rms(broyden)= 0.52121E+00 rms(prec ) = 0.53319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2344 13.0973 1.7976 1.7976 2.1716 1.7032 1.7032 1.0709 1.0709 0.7638 0.7638 0.5707 0.5707 0.4972 0.4585 0.4585 0.3507 0.1363 0.3116 0.2727 0.2528 0.2471 0.2251 0.2040 0.1749 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.63120785 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399325.03341877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82554912 PAW double counting = 61773.12717733 -60150.73614441 entropy T*S EENTRO = -0.03055073 eigenvalues EBANDS = -2218.33421720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.75038355 eV energy without entropy = -413.71983282 energy(sigma->0) = -413.74019997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11716 total energy-change (2. order) :-0.1009061E+01 (-0.1467194E-01) number of electron 674.0000014 magnetization 11.3972245 augmentation part 199.9688769 magnetization 7.6228546 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.467977 electrons x Angstroem Tr[quadrupol] -14410.797642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006407 eV added-field ion interaction -16.840944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56592E+00 rms(broyden)= 0.56591E+00 rms(prec ) = 0.57859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3223 16.0282 2.0896 1.8804 1.8804 1.6488 1.6488 1.1588 1.1588 0.7988 0.7988 0.6016 0.6016 0.5068 0.4713 0.4713 0.3797 0.1363 0.3308 0.3101 0.2549 0.2510 0.2251 0.2040 0.1908 0.1751 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.80482848 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399295.19990797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55752294 PAW double counting = 61771.81909036 -60149.68373897 entropy T*S EENTRO = -0.02080683 eigenvalues EBANDS = -2247.83644543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75944416 eV energy without entropy = -414.73863733 energy(sigma->0) = -414.75250855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11953 total energy-change (2. order) :-0.1029793E+01 (-0.2019040E-01) number of electron 674.0000014 magnetization 8.4886768 augmentation part 200.0133244 magnetization 6.5837062 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.457208 electrons x Angstroem Tr[quadrupol] -14410.681392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006116 eV added-field ion interaction -15.089245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46628E+00 rms(broyden)= 0.46627E+00 rms(prec ) = 0.47217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 17.1832 2.0715 1.9368 1.9368 1.5522 1.5522 1.1901 1.1901 0.8192 0.8192 0.6238 0.6238 0.4870 0.4870 0.4445 0.4251 0.1363 0.3382 0.3081 0.2793 0.2535 0.2430 0.2252 0.2040 0.1907 0.1751 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.55681969 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399267.71130334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.25269544 PAW double counting = 61750.36732496 -60128.40838205 entropy T*S EENTRO = 0.01028942 eigenvalues EBANDS = -2276.65669421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78923682 eV energy without entropy = -415.79952624 energy(sigma->0) = -415.79266663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10522 total energy-change (2. order) :-0.4839267E+00 (-0.4299272E-02) number of electron 674.0000014 magnetization 8.0945514 augmentation part 200.0332104 magnetization 6.6685425 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.445427 electrons x Angstroem Tr[quadrupol] -14410.585426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005804 eV added-field ion interaction -12.042456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33767E+00 rms(broyden)= 0.33767E+00 rms(prec ) = 0.34336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2854 17.1487 2.0756 1.9342 1.9342 1.5590 1.5590 1.1901 1.1901 0.8211 0.8211 0.6237 0.6237 0.4902 0.4902 0.4379 0.4379 0.1123 0.3408 0.1363 0.3084 0.2913 0.2536 0.2473 0.2252 0.2040 0.1907 0.1750 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.60391971 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399254.51579944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66910539 PAW double counting = 61744.06152488 -60122.16884930 entropy T*S EENTRO = 0.01669028 eigenvalues EBANDS = -2292.73976834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27316357 eV energy without entropy = -416.28985385 energy(sigma->0) = -416.27872699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10806 total energy-change (2. order) :-0.6972553E-01 (-0.6907573E-03) number of electron 674.0000014 magnetization 6.8621187 augmentation part 200.0397500 magnetization 5.4806873 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.450281 electrons x Angstroem Tr[quadrupol] -14409.892421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005932 eV added-field ion interaction -25.608429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31321E+00 rms(broyden)= 0.31321E+00 rms(prec ) = 0.31750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3133 17.9664 2.0047 2.0047 1.9445 1.4920 1.4920 1.2019 1.2019 0.7574 0.7574 0.8106 0.8106 0.6141 0.6141 0.4938 0.4938 0.4389 0.4389 0.1363 0.3415 0.3118 0.2906 0.2536 0.2497 0.2251 0.2040 0.1907 0.1749 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.03781899 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399250.68908190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57849669 PAW double counting = 61746.13352440 -60124.26623001 entropy T*S EENTRO = 0.01653810 eigenvalues EBANDS = -2282.95396865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34288910 eV energy without entropy = -416.35942720 energy(sigma->0) = -416.34840180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11004 total energy-change (2. order) :-0.2120586E+00 (-0.1546322E-02) number of electron 674.0000014 magnetization 5.4014411 augmentation part 200.0724443 magnetization 4.1923374 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.401567 electrons x Angstroem Tr[quadrupol] -14409.744256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004718 eV added-field ion interaction -15.649177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25111E+00 rms(broyden)= 0.25111E+00 rms(prec ) = 0.26349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 19.8182 2.3964 2.3964 1.5526 1.5526 1.2998 1.2998 1.3895 1.1499 1.1499 0.8663 0.8663 0.6426 0.6426 0.5185 0.5185 0.4390 0.4390 0.1363 0.3496 0.3258 0.3095 0.2599 0.2563 0.2489 0.2251 0.2040 0.1907 0.1749 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.99828507 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399230.39655338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25401683 PAW double counting = 61762.40472769 -60140.75520503 entropy T*S EENTRO = 0.01381812 eigenvalues EBANDS = -2312.87405021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55494766 eV energy without entropy = -416.56876578 energy(sigma->0) = -416.55955370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11771 total energy-change (2. order) :-0.1764027E+00 (-0.2487655E-02) number of electron 674.0000014 magnetization 4.2702090 augmentation part 200.1257617 magnetization 3.2973224 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.329587 electrons x Angstroem Tr[quadrupol] -14408.901491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003178 eV added-field ion interaction -7.927261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19015E+00 rms(broyden)= 0.19014E+00 rms(prec ) = 0.20975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4002 20.5930 2.6010 2.6010 1.6852 1.6852 1.3048 1.3048 1.2513 1.1418 1.1418 0.8791 0.8791 0.6532 0.6532 0.5208 0.5208 0.4394 0.4394 0.1363 0.3404 0.3404 0.3096 0.2252 0.2634 0.2563 0.2563 0.2454 0.2040 0.1907 0.1749 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.72174096 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399194.04772250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86715545 PAW double counting = 61796.43495714 -60175.22696312 entropy T*S EENTRO = 0.00963435 eigenvalues EBANDS = -2356.29016590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73135036 eV energy without entropy = -416.74098471 energy(sigma->0) = -416.73456181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11110 total energy-change (2. order) :-0.1300285E+00 (-0.1480605E-02) number of electron 674.0000014 magnetization 2.5809841 augmentation part 200.1565042 magnetization 1.8173353 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.291564 electrons x Angstroem Tr[quadrupol] -14408.165859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002487 eV added-field ion interaction -5.272892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12575E+00 rms(broyden)= 0.12575E+00 rms(prec ) = 0.13505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4237 21.5580 2.8479 2.8479 1.7713 1.7713 1.3151 1.3151 1.2320 1.1342 1.1342 0.8961 0.8961 0.6632 0.6632 0.5297 0.5297 0.5039 0.4456 0.4456 0.3651 0.1363 0.3293 0.3109 0.2730 0.2549 0.2490 0.2251 0.2040 0.1907 0.1749 0.1697 0.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.37680125 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399167.64841351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59360855 PAW double counting = 61813.54884105 -60192.57314130 entropy T*S EENTRO = 0.00624661 eigenvalues EBANDS = -2384.96533477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86137884 eV energy without entropy = -416.86762545 energy(sigma->0) = -416.86346104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11472 total energy-change (2. order) :-0.2562831E+00 (-0.1941623E-02) number of electron 674.0000014 magnetization 1.5914194 augmentation part 200.1868084 magnetization 1.1967003 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.226016 electrons x Angstroem Tr[quadrupol] -14406.794580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001494 eV added-field ion interaction -9.482277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83309E-01 rms(broyden)= 0.83305E-01 rms(prec ) = 0.92995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 22.2209 2.9640 2.9640 1.7627 1.7627 1.3213 1.3213 1.3298 1.1025 1.1025 0.9243 0.9243 0.6810 0.6810 0.5499 0.5499 0.5536 0.4532 0.4532 0.3902 0.1363 0.3396 0.3138 0.3018 0.2614 0.2552 0.2491 0.2251 0.2040 0.1907 0.1749 0.1703 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.16840788 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399134.61325247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19300743 PAW double counting = 61817.76647157 -60196.89143198 entropy T*S EENTRO = 0.00238368 eigenvalues EBANDS = -2413.54326127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11766190 eV energy without entropy = -417.12004558 energy(sigma->0) = -417.11845646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10716 total energy-change (2. order) :-0.1081931E+00 (-0.8029959E-03) number of electron 674.0000014 magnetization 0.8662156 augmentation part 200.1916850 magnetization 0.7036451 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.187759 electrons x Angstroem Tr[quadrupol] -14406.151511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001031 eV added-field ion interaction -8.997626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77940E-01 rms(broyden)= 0.77938E-01 rms(prec ) = 0.99524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4346 22.7679 3.1406 3.1406 1.6609 1.6609 1.3273 1.3273 1.4039 1.1106 1.1106 1.0013 1.0013 0.8055 0.8055 0.6176 0.6176 0.5232 0.5232 0.4386 0.4386 0.1363 0.3550 0.3329 0.3151 0.3086 0.2674 0.2553 0.2491 0.2251 0.2040 0.1907 0.1749 0.1695 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.65352227 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399117.20548070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03906725 PAW double counting = 61806.66506200 -60185.67949145 entropy T*S EENTRO = 0.00131335 eigenvalues EBANDS = -2431.49986093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22585496 eV energy without entropy = -417.22716831 energy(sigma->0) = -417.22629274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11111 total energy-change (2. order) :-0.7589015E-01 (-0.9002799E-03) number of electron 674.0000014 magnetization 0.1323919 augmentation part 200.1874061 magnetization 0.1395280 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.155814 electrons x Angstroem Tr[quadrupol] -14405.322955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000710 eV added-field ion interaction -7.931675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56807E-01 rms(broyden)= 0.56804E-01 rms(prec ) = 0.63573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4647 23.6479 3.2931 3.2931 2.1453 1.3302 1.3302 1.3788 1.3788 1.3792 1.1281 1.1281 1.0103 0.8890 0.8890 0.6553 0.6553 0.5316 0.5316 0.4580 0.4372 0.4372 0.1363 0.3588 0.3385 0.3106 0.2932 0.2612 0.2555 0.2490 0.2251 0.2040 0.1907 0.1749 0.1696 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.71979459 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399096.86978626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93470993 PAW double counting = 61802.10974662 -60181.00612052 entropy T*S EENTRO = 0.00072075 eigenvalues EBANDS = -2452.99082346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30174511 eV energy without entropy = -417.30246585 energy(sigma->0) = -417.30198535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11342 total energy-change (2. order) :-0.1031645E+00 (-0.9289327E-03) number of electron 674.0000014 magnetization -0.0693926 augmentation part 200.1833157 magnetization 0.0853919 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.139445 electrons x Angstroem Tr[quadrupol] -14404.629500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000569 eV added-field ion interaction -6.682361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49090E-01 rms(broyden)= 0.49087E-01 rms(prec ) = 0.50408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 24.1206 3.3249 3.3249 2.5918 1.3301 1.3301 1.5578 1.4061 1.4061 1.0858 1.0858 0.9329 0.9329 0.9614 0.6827 0.6827 0.5319 0.5319 0.5412 0.4387 0.4387 0.1363 0.3588 0.3405 0.3075 0.3075 0.2860 0.2600 0.2555 0.2491 0.2251 0.2040 0.1907 0.1749 0.1695 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.96924987 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399078.93930077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81593529 PAW double counting = 61793.09099319 -60171.85053585 entropy T*S EENTRO = 0.00114650 eigenvalues EBANDS = -2472.29241108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40490957 eV energy without entropy = -417.40605607 energy(sigma->0) = -417.40529174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10778 total energy-change (2. order) :-0.5134423E-01 (-0.3448616E-03) number of electron 674.0000014 magnetization 0.0551813 augmentation part 200.1834700 magnetization 0.2308267 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.133900 electrons x Angstroem Tr[quadrupol] -14404.277192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000525 eV added-field ion interaction -6.416656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42979E-01 rms(broyden)= 0.42979E-01 rms(prec ) = 0.43826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 24.2367 3.9635 2.8384 2.8384 1.8586 1.3299 1.3299 1.4660 1.4660 1.0712 1.0712 0.9334 0.9334 0.8280 0.8280 0.6601 0.6601 0.5301 0.5301 0.4975 0.4353 0.4353 0.1363 0.3646 0.3398 0.3112 0.3020 0.2040 0.2251 0.2646 0.2548 0.2501 0.2481 0.1907 0.1749 0.1705 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.23499908 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399070.67039289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76228437 PAW double counting = 61787.18627900 -60165.87918242 entropy T*S EENTRO = 0.00148303 eigenvalues EBANDS = -2480.89173725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45625381 eV energy without entropy = -417.45773683 energy(sigma->0) = -417.45674815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11107 total energy-change (2. order) :-0.3654792E-01 (-0.3007315E-03) number of electron 674.0000014 magnetization 0.1466107 augmentation part 200.1875824 magnetization 0.2774231 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.125008 electrons x Angstroem Tr[quadrupol] -14403.854271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000457 eV added-field ion interaction -5.617550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41504E-01 rms(broyden)= 0.41504E-01 rms(prec ) = 0.43414E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4553 24.2063 4.5040 2.7270 2.7270 1.9462 1.3300 1.3300 1.4916 1.4916 1.0919 1.0919 0.9241 0.9241 0.9230 0.9230 0.6536 0.6536 0.5602 0.5271 0.5271 0.4389 0.4389 0.3688 0.1363 0.3401 0.3105 0.3105 0.2785 0.2609 0.2554 0.2491 0.2040 0.2251 0.2236 0.1907 0.1749 0.1695 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.03417220 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399060.04778753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70947330 PAW double counting = 61794.31528621 -60173.06415060 entropy T*S EENTRO = 0.00107030 eigenvalues EBANDS = -2492.24087885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49280172 eV energy without entropy = -417.49387202 energy(sigma->0) = -417.49315849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11116 total energy-change (2. order) :-0.9154584E-02 (-0.2154487E-03) number of electron 674.0000014 magnetization 0.2001838 augmentation part 200.1899452 magnetization 0.2949019 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.116653 electrons x Angstroem Tr[quadrupol] -14403.509788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000398 eV added-field ion interaction -5.242110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39700E-01 rms(broyden)= 0.39699E-01 rms(prec ) = 0.43141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4485 24.1601 4.9214 2.7552 2.7552 1.8640 1.3301 1.3301 1.5194 1.5194 1.1104 1.1104 1.0797 1.0797 0.9300 0.9300 0.6669 0.6669 0.6470 0.5326 0.5326 0.4437 0.4437 0.4001 0.1363 0.3466 0.3421 0.3108 0.2997 0.2251 0.2656 0.2546 0.2488 0.2512 0.2040 0.1907 0.1749 0.1695 0.1706 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.40967164 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399051.81638386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68708692 PAW double counting = 61800.58338204 -60179.38211109 entropy T*S EENTRO = 0.00079748 eigenvalues EBANDS = -2500.78441269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50195631 eV energy without entropy = -417.50275379 energy(sigma->0) = -417.50222213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11717 total energy-change (2. order) :-0.4315067E-01 (-0.3247830E-03) number of electron 674.0000014 magnetization 0.0821140 augmentation part 200.1901079 magnetization 0.1296579 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.110128 electrons x Angstroem Tr[quadrupol] -14403.104300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000355 eV added-field ion interaction -4.948905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31564E-01 rms(broyden)= 0.31563E-01 rms(prec ) = 0.35776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4623 24.2202 5.4580 2.9553 2.9553 1.9116 1.9116 1.3301 1.3301 1.3631 1.3631 1.0968 1.0968 0.9324 0.9324 0.8637 0.8637 0.6739 0.6739 0.5351 0.5351 0.4925 0.4360 0.4360 0.1363 0.3626 0.3626 0.3375 0.3124 0.2991 0.2040 0.2251 0.2630 0.2548 0.2501 0.2470 0.1907 0.1749 0.1705 0.1695 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.70292010 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399042.37670491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63250275 PAW double counting = 61805.03247049 -60183.86353134 entropy T*S EENTRO = 0.00055957 eigenvalues EBANDS = -2510.47333689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54510698 eV energy without entropy = -417.54566655 energy(sigma->0) = -417.54529350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11820 total energy-change (2. order) :-0.9987782E-01 (-0.3913520E-03) number of electron 674.0000014 magnetization -0.1839768 augmentation part 200.1890990 magnetization -0.1522561 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.107159 electrons x Angstroem Tr[quadrupol] -14402.644197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000336 eV added-field ion interaction -8.332437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18336E-01 rms(broyden)= 0.18335E-01 rms(prec ) = 0.19622E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5216 24.5636 7.5959 3.0169 3.0169 2.2114 2.2114 1.3300 1.3300 1.3920 1.3920 1.1060 1.1060 0.9234 0.9234 0.8964 0.8964 0.7332 0.6548 0.6548 0.5300 0.5300 0.4410 0.4410 0.4144 0.3669 0.1363 0.3408 0.3132 0.3084 0.2983 0.2040 0.2251 0.2636 0.2554 0.2491 0.2453 0.1907 0.1749 0.1705 0.1695 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.31940640 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399037.51013456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53486252 PAW double counting = 61799.59014341 -60178.37981359 entropy T*S EENTRO = 0.00073506 eigenvalues EBANDS = -2512.00019729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64498479 eV energy without entropy = -417.64571985 energy(sigma->0) = -417.64522981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12192 total energy-change (2. order) :-0.1163937E+00 (-0.4747198E-03) number of electron 674.0000014 magnetization -0.1331605 augmentation part 200.1891645 magnetization -0.0644035 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.127019 electrons x Angstroem Tr[quadrupol] -14402.517702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000472 eV added-field ion interaction -7.602830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24900E-01 rms(broyden)= 0.24899E-01 rms(prec ) = 0.30995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5402 24.5303 9.1793 3.0222 3.0222 2.2167 2.2167 1.3301 1.3301 1.4277 1.4277 1.1047 1.1047 0.9507 0.9507 0.9899 0.8480 0.8480 0.6411 0.6411 0.5275 0.5275 0.5208 0.4443 0.4443 0.3998 0.1363 0.3525 0.3383 0.3074 0.3074 0.2871 0.2040 0.2251 0.2630 0.2554 0.2492 0.2455 0.1907 0.1749 0.1695 0.1705 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.04887744 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399032.13901130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41387623 PAW double counting = 61794.94672671 -60173.69848936 entropy T*S EENTRO = 0.00084398 eigenvalues EBANDS = -2518.13421543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76137847 eV energy without entropy = -417.76222245 energy(sigma->0) = -417.76165979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10975 total energy-change (2. order) :-0.4587393E-01 (-0.8269792E-04) number of electron 674.0000014 magnetization 0.0063525 augmentation part 200.1876465 magnetization 0.0567149 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.133571 electrons x Angstroem Tr[quadrupol] -14402.306772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000522 eV added-field ion interaction -10.784724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18923E-01 rms(broyden)= 0.18923E-01 rms(prec ) = 0.24540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5480 24.2658 10.5777 3.0730 3.0730 2.5017 1.3301 1.3301 1.4955 1.4955 1.4181 1.2611 1.0762 1.0762 1.0199 1.0199 0.9264 0.9264 0.6629 0.6629 0.5823 0.5323 0.5323 0.4402 0.4402 0.4456 0.1363 0.3604 0.3604 0.3322 0.3132 0.3009 0.2838 0.2040 0.2251 0.2639 0.2554 0.2491 0.2449 0.1907 0.1749 0.1705 0.1695 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.86693357 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399031.65247859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37183952 PAW double counting = 61797.53319026 -60176.30027328 entropy T*S EENTRO = 0.00087091 eigenvalues EBANDS = -2515.42734805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80725240 eV energy without entropy = -417.80812330 energy(sigma->0) = -417.80754270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10971 total energy-change (2. order) :-0.2182784E-01 (-0.5447038E-04) number of electron 674.0000014 magnetization 0.0361877 augmentation part 200.1860097 magnetization 0.0477106 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.144227 electrons x Angstroem Tr[quadrupol] -14402.496955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000609 eV added-field ion interaction -8.632825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10823E-01 rms(broyden)= 0.10823E-01 rms(prec ) = 0.14322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5573 24.1257 11.5309 3.2267 3.2267 2.5918 1.3301 1.3301 1.5918 1.5918 1.3479 1.3479 1.0721 1.0721 1.0104 1.0104 0.9107 0.9107 0.6807 0.6807 0.6189 0.6189 0.5308 0.5308 0.4421 0.4421 0.4051 0.1363 0.3572 0.3439 0.3163 0.3076 0.3015 0.2040 0.2251 0.2701 0.2630 0.2555 0.2491 0.2449 0.1907 0.1749 0.1705 0.1695 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.01874665 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399033.12854235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35558766 PAW double counting = 61800.81685387 -60179.60986855 entropy T*S EENTRO = 0.00084176 eigenvalues EBANDS = -2516.08271254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82908024 eV energy without entropy = -417.82992200 energy(sigma->0) = -417.82936083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10745 total energy-change (2. order) :-0.9398086E-02 (-0.2741871E-04) number of electron 674.0000014 magnetization -0.0242963 augmentation part 200.1859691 magnetization -0.0257799 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.156629 electrons x Angstroem Tr[quadrupol] -14402.666548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000718 eV added-field ion interaction -7.505854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75714E-02 rms(broyden)= 0.75710E-02 rms(prec ) = 0.98372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5711 24.3615 11.0117 2.5635 2.1757 2.1757 1.2855 1.2855 1.6622 1.6622 1.6136 0.9686 0.9686 1.0008 1.0008 0.7189 0.7189 0.6629 0.6629 0.5217 0.4845 0.4845 0.1037 0.4344 0.3775 0.3502 0.1641 0.1748 0.1706 0.1695 0.1906 0.2107 0.3197 0.3138 0.3040 0.2964 0.2634 0.2634 0.2554 0.2445 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.14560784 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399035.13517158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34788048 PAW double counting = 61800.94405970 -60179.74746155 entropy T*S EENTRO = 0.00085357 eigenvalues EBANDS = -2515.19426007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83847832 eV energy without entropy = -417.83933190 energy(sigma->0) = -417.83876285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9515 total energy-change (2. order) : 0.3505176E-03 (-0.8588451E-05) number of electron 674.0000014 magnetization -0.0287601 augmentation part 200.1861751 magnetization -0.0160809 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.163156 electrons x Angstroem Tr[quadrupol] -14402.782901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000779 eV added-field ion interaction -6.845042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69227E-02 rms(broyden)= 0.69225E-02 rms(prec ) = 0.90339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5680 24.3764 11.4433 2.6700 2.2471 2.2471 1.2765 1.2765 1.6421 1.6421 1.7064 0.9763 0.9763 1.0353 1.0353 0.7783 0.7234 0.7234 0.6527 0.6194 0.5180 0.4773 0.4773 0.0997 0.4008 0.3548 0.3518 0.1640 0.1748 0.1694 0.1706 0.1906 0.2108 0.3162 0.3144 0.2974 0.2829 0.2446 0.2477 0.2555 0.2572 0.2638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.80635878 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399036.73519530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35045142 PAW double counting = 61797.67409642 -60176.45503376 entropy T*S EENTRO = 0.00093571 eigenvalues EBANDS = -2514.27975434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83812781 eV energy without entropy = -417.83906352 energy(sigma->0) = -417.83843971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9063 total energy-change (2. order) :-0.3576592E-02 (-0.7657037E-05) number of electron 674.0000014 magnetization -0.0256319 augmentation part 200.1852581 magnetization -0.0139068 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.168573 electrons x Angstroem Tr[quadrupol] -14402.888947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000831 eV added-field ion interaction -6.066382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52966E-02 rms(broyden)= 0.52964E-02 rms(prec ) = 0.68541E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5664 24.3762 11.8032 2.7017 2.3372 2.3372 1.2745 1.2745 1.7715 1.6703 1.6703 1.2492 0.9762 0.9762 1.0024 1.0024 0.7035 0.7035 0.6486 0.6486 0.5101 0.4851 0.4851 0.0998 0.4758 0.3831 0.3491 0.1640 0.1748 0.1694 0.1706 0.1906 0.2107 0.3201 0.3201 0.3143 0.2978 0.2775 0.2637 0.2443 0.2475 0.2512 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.58496648 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399038.34401033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35156302 PAW double counting = 61796.93917949 -60175.71291495 entropy T*S EENTRO = 0.00091739 eigenvalues EBANDS = -2513.46141876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84170440 eV energy without entropy = -417.84262179 energy(sigma->0) = -417.84201020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8820 total energy-change (2. order) :-0.2636648E-02 (-0.7263739E-05) number of electron 674.0000014 magnetization -0.0271427 augmentation part 200.1844047 magnetization -0.0175691 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.174786 electrons x Angstroem Tr[quadrupol] -14402.740428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000894 eV added-field ion interaction -10.461971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35918E-02 rms(broyden)= 0.35916E-02 rms(prec ) = 0.45556E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5675 24.3658 12.0605 2.6837 2.6837 1.2840 1.2840 2.0699 2.0699 1.6453 1.6453 1.7015 1.0311 1.0311 0.9616 0.9616 0.7248 0.7248 0.6470 0.6470 0.6381 0.5196 0.4727 0.4727 0.0999 0.4054 0.3750 0.3491 0.1640 0.1748 0.1694 0.1706 0.1906 0.2107 0.3209 0.3135 0.3053 0.2977 0.2716 0.2641 0.2438 0.2472 0.2472 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.18931483 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399040.17110305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35337426 PAW double counting = 61796.39908649 -60175.16765589 entropy T*S EENTRO = 0.00091809 eigenvalues EBANDS = -2507.24828905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84434105 eV energy without entropy = -417.84525914 energy(sigma->0) = -417.84464708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8263 total energy-change (2. order) :-0.1679008E-02 (-0.4913110E-05) number of electron 674.0000014 magnetization -0.0236854 augmentation part 200.1845280 magnetization -0.0144668 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.181609 electrons x Angstroem Tr[quadrupol] -14402.768909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000965 eV added-field ion interaction -11.412226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27195E-02 rms(broyden)= 0.27192E-02 rms(prec ) = 0.35074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5643 24.3502 12.1629 2.9634 2.9634 2.1192 2.1192 1.2903 1.2903 1.6677 1.6677 1.6857 1.0373 1.0373 0.9512 0.9512 0.7751 0.7229 0.7229 0.6639 0.6639 0.5210 0.5210 0.4664 0.4664 0.0992 0.3893 0.3716 0.3470 0.1640 0.1748 0.1694 0.1706 0.1906 0.2104 0.3207 0.3140 0.2978 0.2978 0.2721 0.2641 0.2438 0.2475 0.2475 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.23898935 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399041.80018363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35352027 PAW double counting = 61796.13951124 -60174.90962237 entropy T*S EENTRO = 0.00092745 eigenvalues EBANDS = -2504.66917562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84602005 eV energy without entropy = -417.84694750 energy(sigma->0) = -417.84632920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6997 total energy-change (2. order) :-0.7658524E-03 (-0.1609163E-05) number of electron 674.0000014 magnetization -0.0315670 augmentation part 200.1846381 magnetization -0.0236238 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.184253 electrons x Angstroem Tr[quadrupol] -14402.822954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000993 eV added-field ion interaction -11.028589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21227E-02 rms(broyden)= 0.21225E-02 rms(prec ) = 0.27154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 18.1139 10.4058 3.1416 2.4830 2.1934 1.5014 1.5014 1.4556 1.4556 1.4018 1.0348 1.0348 0.8900 0.8900 0.6987 0.6987 0.6457 0.5573 0.5573 0.5006 0.5006 0.4178 0.1214 0.3807 0.3475 0.3431 0.1641 0.1749 0.1692 0.1706 0.1907 0.3111 0.2285 0.2972 0.2823 0.2707 0.2633 0.2528 0.2476 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.62259745 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399042.61079959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35391869 PAW double counting = 61796.14097049 -60174.91291005 entropy T*S EENTRO = 0.00091940 eigenvalues EBANDS = -2504.24149555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84678591 eV energy without entropy = -417.84770531 energy(sigma->0) = -417.84709237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6540 total energy-change (2. order) :-0.3299021E-03 (-0.7876260E-06) number of electron 674.0000014 magnetization -0.0135110 augmentation part 200.1847527 magnetization -0.0037565 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.185490 electrons x Angstroem Tr[quadrupol] -14402.873465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001007 eV added-field ion interaction -10.549225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16043E-02 rms(broyden)= 0.16040E-02 rms(prec ) = 0.18272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4495 18.9917 11.4925 3.3352 2.4172 2.2300 1.4092 1.4092 1.6482 1.4564 1.4564 1.1080 1.1080 0.8594 0.8594 0.7908 0.6689 0.6689 0.6030 0.6030 0.5407 0.5407 0.4699 0.1240 0.3776 0.3660 0.1641 0.1706 0.1693 0.1750 0.1907 0.3430 0.2225 0.3121 0.3121 0.2965 0.2739 0.2585 0.2641 0.2523 0.2476 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.10194772 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399043.28084929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35495545 PAW double counting = 61796.08632213 -60174.85921925 entropy T*S EENTRO = 0.00092174 eigenvalues EBANDS = -2504.05120758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84711581 eV energy without entropy = -417.84803755 energy(sigma->0) = -417.84742306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6765 total energy-change (2. order) :-0.4999330E-03 (-0.8977463E-06) number of electron 674.0000014 magnetization -0.0081583 augmentation part 200.1844312 magnetization -0.0029203 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.186654 electrons x Angstroem Tr[quadrupol] -14402.917325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001019 eV added-field ion interaction -10.058480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10070E-02 rms(broyden)= 0.10066E-02 rms(prec ) = 0.10986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 18.9470 11.5403 3.4399 2.3472 2.2608 1.4209 1.4209 1.8785 1.4646 1.4646 1.1262 1.1262 0.8645 0.8645 0.9241 0.6887 0.6887 0.6316 0.6316 0.5486 0.5486 0.4704 0.1236 0.3796 0.3796 0.3435 0.1641 0.1748 0.1693 0.1705 0.1909 0.2044 0.3282 0.3101 0.2966 0.2772 0.2657 0.2657 0.2663 0.2532 0.2478 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.59268018 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399043.85713349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35626945 PAW double counting = 61796.26735185 -60175.04089090 entropy T*S EENTRO = 0.00092759 eigenvalues EBANDS = -2503.96683368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84761574 eV energy without entropy = -417.84854333 energy(sigma->0) = -417.84792494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4981 total energy-change (2. order) :-0.1332546E-03 (-0.2628729E-06) number of electron 674.0000014 magnetization -0.0082329 augmentation part 200.1844367 magnetization -0.0045921 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.187085 electrons x Angstroem Tr[quadrupol] -14402.926447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001024 eV added-field ion interaction -10.081754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68911E-03 rms(broyden)= 0.68857E-03 rms(prec ) = 0.81282E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 18.9131 11.5631 3.5313 2.2964 2.2964 1.4475 1.4475 2.0007 1.4508 1.4508 1.1785 1.1785 1.0405 0.8765 0.8765 0.7196 0.7196 0.6306 0.6306 0.5805 0.5805 0.4700 0.4700 0.1236 0.3780 0.3748 0.3481 0.1641 0.1707 0.1694 0.1750 0.1909 0.2042 0.3265 0.3118 0.2985 0.2935 0.2712 0.2642 0.2440 0.2475 0.2506 0.2537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.56940148 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399044.16464716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35670738 PAW double counting = 61796.32358658 -60175.09812101 entropy T*S EENTRO = 0.00092932 eigenvalues EBANDS = -2503.63561884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84774900 eV energy without entropy = -417.84867832 energy(sigma->0) = -417.84805877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4252 total energy-change (2. order) :-0.6407133E-04 (-0.1085879E-06) number of electron 674.0000014 magnetization -0.0078988 augmentation part 200.1844605 magnetization -0.0045423 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.187233 electrons x Angstroem Tr[quadrupol] -14402.931184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001026 eV added-field ion interaction -10.089727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47036E-03 rms(broyden)= 0.46958E-03 rms(prec ) = 0.51807E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 18.9085 11.6655 3.6220 2.2882 2.2882 2.2513 1.4526 1.4526 1.4527 1.4527 1.3228 1.1402 1.1402 0.8614 0.8614 0.8345 0.7082 0.7082 0.6262 0.6262 0.5604 0.5604 0.4625 0.1218 0.4142 0.3779 0.3613 0.3461 0.1641 0.1750 0.1694 0.1706 0.1910 0.2052 0.3192 0.3094 0.2962 0.2895 0.2702 0.2643 0.2531 0.2531 0.2440 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.56142696 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399044.34162726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35687867 PAW double counting = 61796.35241440 -60175.12765258 entropy T*S EENTRO = 0.00092252 eigenvalues EBANDS = -2503.45018904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84781307 eV energy without entropy = -417.84873559 energy(sigma->0) = -417.84812057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4311 total energy-change (2. order) :-0.1253893E-03 (-0.1108005E-06) number of electron 674.0000014 magnetization -0.0040878 augmentation part 200.1844107 magnetization -0.0011197 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.187349 electrons x Angstroem Tr[quadrupol] -14402.935143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001027 eV added-field ion interaction -10.095973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40334E-03 rms(broyden)= 0.40244E-03 rms(prec ) = 0.42697E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1836 12.3122 7.4915 2.5521 1.4014 1.4014 2.2488 2.1082 1.8738 1.3464 1.3464 1.2101 0.9734 0.9734 0.8362 0.8362 0.6855 0.6855 0.6223 0.5273 0.5273 0.5227 0.1271 0.3987 0.3756 0.3636 0.1908 0.1791 0.1642 0.1696 0.1706 0.3191 0.3114 0.2962 0.2822 0.2358 0.2684 0.2641 0.2540 0.2477 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.55517965 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399044.51292487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35712412 PAW double counting = 61796.39013058 -60175.16553700 entropy T*S EENTRO = 0.00091986 eigenvalues EBANDS = -2503.27284405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84793846 eV energy without entropy = -417.84885831 energy(sigma->0) = -417.84824508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3770 total energy-change (2. order) :-0.8778790E-04 (-0.8524545E-07) number of electron 674.0000014 magnetization -0.0043172 augmentation part 200.1843375 magnetization -0.0024440 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.187464 electrons x Angstroem Tr[quadrupol] -14402.908271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001028 eV added-field ion interaction -10.661454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25678E-03 rms(broyden)= 0.25537E-03 rms(prec ) = 0.28101E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1860 12.3488 7.7733 2.5676 2.1309 2.1309 2.1311 1.3925 1.3925 1.3362 1.3362 1.2414 1.1354 1.1053 0.8505 0.8505 0.6844 0.6844 0.6663 0.5663 0.5330 0.5330 0.1279 0.4018 0.3699 0.3699 0.3769 0.1642 0.1788 0.1907 0.1697 0.1707 0.3194 0.3114 0.2962 0.2770 0.2377 0.2663 0.2567 0.2567 0.2478 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.98969743 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399044.59975339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35730608 PAW double counting = 61796.41419206 -60175.18941443 entropy T*S EENTRO = 0.00092260 eigenvalues EBANDS = -2502.62098986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84802625 eV energy without entropy = -417.84894885 energy(sigma->0) = -417.84833378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3659 total energy-change (2. order) :-0.9973930E-04 (-0.8773375E-07) number of electron 674.0000014 magnetization -0.0031641 augmentation part 200.1843550 magnetization -0.0014306 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.187479 electrons x Angstroem Tr[quadrupol] -14402.909760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001028 eV added-field ion interaction -10.662314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30215E-03 rms(broyden)= 0.30095E-03 rms(prec ) = 0.35667E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1904 12.3441 7.9130 2.5686 2.3617 2.3617 2.1705 1.3750 1.3750 1.6012 1.3377 1.3377 1.1570 0.8498 0.8498 0.9596 0.7002 0.7002 0.6412 0.6412 0.5590 0.5217 0.5217 0.1142 0.4037 0.3736 0.3689 0.1907 0.1785 0.1641 0.1706 0.1696 0.3192 0.3064 0.3062 0.2961 0.2753 0.2663 0.2589 0.2432 0.2453 0.2481 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.98883702 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399044.68353387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35736766 PAW double counting = 61796.38724017 -60175.16247975 entropy T*S EENTRO = 0.00092048 eigenvalues EBANDS = -2502.53649096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84812598 eV energy without entropy = -417.84904646 energy(sigma->0) = -417.84843281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3315 total energy-change (2. order) :-0.5015573E-04 (-0.5600417E-07) number of electron 674.0000014 magnetization -0.0030279 augmentation part 200.1843560 magnetization -0.0017302 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.187526 electrons x Angstroem Tr[quadrupol] -14402.881455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001029 eV added-field ion interaction -11.224510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19734E-03 rms(broyden)= 0.19551E-03 rms(prec ) = 0.21535E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2042 12.3501 7.9238 3.3961 2.4951 2.4951 2.1696 1.3825 1.3825 1.6145 1.3371 1.3371 1.1728 0.8501 0.8501 0.8644 0.8644 0.7015 0.7015 0.6257 0.6257 0.5291 0.5291 0.4606 0.1160 0.4046 0.3708 0.3704 0.1904 0.1784 0.1641 0.1706 0.1696 0.3166 0.3097 0.2973 0.2308 0.2787 0.2787 0.2683 0.2587 0.2558 0.2479 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.42664108 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399044.72761138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35739036 PAW double counting = 61796.34944076 -60175.12459878 entropy T*S EENTRO = 0.00092077 eigenvalues EBANDS = -2501.93037220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84817614 eV energy without entropy = -417.84909691 energy(sigma->0) = -417.84848306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3650 total energy-change (2. order) :-0.4425483E-04 (-0.8111006E-07) number of electron 674.0000014 magnetization -0.0024843 augmentation part 200.1843778 magnetization -0.0013535 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.187576 electrons x Angstroem Tr[quadrupol] -14402.854943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001029 eV added-field ion interaction -11.787171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18200E-03 rms(broyden)= 0.18002E-03 rms(prec ) = 0.18777E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2059 12.3483 7.9107 3.8693 2.5882 2.3853 2.1728 1.3900 1.3900 1.7713 1.3163 1.3163 1.2164 0.8506 0.8506 0.9511 0.9511 0.7118 0.7118 0.6358 0.6358 0.5263 0.5263 0.5353 0.1128 0.3995 0.3995 0.3713 0.3698 0.1641 0.1784 0.1904 0.1704 0.1696 0.3178 0.3104 0.2971 0.2833 0.2334 0.2692 0.2668 0.2537 0.2498 0.2441 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.86397982 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399044.81934780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35744601 PAW double counting = 61796.30850188 -60175.08371030 entropy T*S EENTRO = 0.00092074 eigenvalues EBANDS = -2501.27602401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84822040 eV energy without entropy = -417.84914114 energy(sigma->0) = -417.84852731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2936 total energy-change (2. order) :-0.2390412E-04 (-0.3017369E-07) number of electron 674.0000014 magnetization -0.0003805 augmentation part 200.1843744 magnetization 0.0005831 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.187577 electrons x Angstroem Tr[quadrupol] -14402.826565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001029 eV added-field ion interaction -12.346890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14630E-03 rms(broyden)= 0.14384E-03 rms(prec ) = 0.15059E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1870 12.0490 6.7349 3.8849 2.1106 2.1106 1.8111 1.8111 1.8775 1.1030 1.0088 1.0088 0.8316 0.8316 0.6145 0.6145 0.7971 0.7753 0.6575 0.6575 0.6049 0.5206 0.4628 0.1142 0.3724 0.3724 0.1640 0.1694 0.1704 0.2046 0.3316 0.2269 0.3092 0.3092 0.2940 0.2424 0.2486 0.2552 0.2661 0.2728 0.2805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.30426032 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399044.84476110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35744796 PAW double counting = 61796.31228629 -60175.08753180 entropy T*S EENTRO = 0.00092042 eigenvalues EBANDS = -2500.69087965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84824430 eV energy without entropy = -417.84916472 energy(sigma->0) = -417.84855111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2998 total energy-change (2. order) :-0.1579565E-04 (-0.2978301E-07) number of electron 674.0000014 magnetization -0.0003414 augmentation part 200.1843473 magnetization 0.0000545 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.186895 electrons x Angstroem Tr[quadrupol] -14403.166332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001022 eV added-field ion interaction -5.610485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51361E-03 rms(broyden)= 0.51289E-03 rms(prec ) = 0.75122E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1833 12.0516 6.7338 3.9125 2.5306 2.0724 2.0724 1.6851 1.6851 1.1764 1.1111 1.1111 0.8242 0.8242 0.8103 0.6104 0.6104 0.7504 0.0314 0.6714 0.6366 0.6366 0.5458 0.5458 0.4239 0.1640 0.1696 0.1705 0.3772 0.3573 0.2021 0.3301 0.2228 0.3164 0.2957 0.2916 0.2422 0.2486 0.2660 0.2707 0.2718 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.04067331 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399044.87010434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35752450 PAW double counting = 61796.33875709 -60175.11400309 entropy T*S EENTRO = 0.00092305 eigenvalues EBANDS = -2507.40204388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84826009 eV energy without entropy = -417.84918315 energy(sigma->0) = -417.84856778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2255 total energy-change (2. order) :-0.3248198E-05 (-0.2745819E-08) number of electron 674.0000014 magnetization -0.0003414 augmentation part 200.1843473 magnetization 0.0000545 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.186713 electrons x Angstroem Tr[quadrupol] -14403.335736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001020 eV added-field ion interaction -2.262511 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.38864864 Ewald energy TEWEN = 349108.84937995 -Hartree energ DENC = -399044.85867828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35750362 PAW double counting = 61796.34093925 -60175.11617932 entropy T*S EENTRO = 0.00092292 eigenvalues EBANDS = -2510.76143343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84826334 eV energy without entropy = -417.84918626 energy(sigma->0) = -417.84857098 -------------------------------------------------------------------------------------------------------- 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 -73.7920 2 -73.7915 3 -73.7947 4 -73.7828 5 -73.7841 6 -73.7667 7 -73.7839 8 -73.7828 9 -73.7690 10 -73.7830 11 -73.7834 12 -73.7854 13 -73.7679 14 -73.7821 15 -73.7832 16 -73.7603 17 -74.3201 18 -74.3135 19 -74.3290 20 -74.3208 21 -74.3184 22 -74.3214 23 -74.3152 24 -74.2911 25 -74.3171 26 -74.3230 27 -74.3161 28 -74.2934 29 -74.3308 30 -74.3230 31 -74.2880 32 -74.3245 33 -74.3345 34 -74.3230 35 -74.3431 36 -74.3267 37 -74.3202 38 -74.3286 39 -74.3273 40 -74.3204 41 -74.3216 42 -74.3346 43 -74.3286 44 -74.3258 45 -74.3225 46 -74.3299 47 -74.3239 48 -74.3155 49 -73.8874 50 -73.7939 51 -74.1396 52 -73.8024 53 -73.7957 54 -73.8225 55 -73.7946 56 -73.8364 57 -73.7987 58 -73.8020 59 -73.8168 60 -73.8294 61 -73.8327 62 -73.8109 63 -73.8393 64 -73.8310 65 -40.8601 66 -40.4409 67 -39.5544 68 -40.5882 69 -77.4962 70 -77.0072 71 -76.4632 72 -76.5141 73 -94.8482 E-fermi : -0.1489 XC(G=0): -5.1629 alpha+bet : -5.3872 Fermi energy: -0.1489278048 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4728 1.00000 2 -21.9481 1.00000 3 -21.2774 1.00000 4 -20.8621 1.00000 5 -10.5162 1.00000 6 -9.7597 1.00000 7 -9.5250 1.00000 8 -9.4137 1.00000 9 -8.3832 1.00000 10 -7.9365 1.00000 11 -7.9221 1.00000 12 -7.9176 1.00000 13 -7.9164 1.00000 14 -7.9144 1.00000 15 -7.9123 1.00000 16 -7.3188 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VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.61103 E6 (eV) : -19.8724 E8 (eV) : -17.7386 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 384747.05674384026.96124************ -189.12495 239.99172 124.14850 Hartree394983.07970394411.10604************ -74.02734 182.77749 169.04088 E(xc) -2990.28956 -2990.98573 -3010.16376 -0.46760 0.17534 -0.27860 Local ************************797829.34874 239.27512 -416.35904 -300.05600 n-local 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of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.843E+00 0.118E+00 0.286E+04 0.849E+00 -.112E+00 -.286E+04 -.744E-02 -.379E-02 -.961E+00 -.381E-03 0.149E-03 0.101E-01 -.296E+00 -.373E+00 0.286E+04 0.294E+00 0.384E+00 -.286E+04 0.180E-02 -.115E-01 -.958E+00 -.120E-03 -.858E-05 0.101E-01 -.953E-01 -.214E+00 0.286E+04 0.914E-01 0.218E+00 -.286E+04 0.611E-02 0.108E-02 -.965E+00 -.369E-03 -.265E-03 0.103E-01 -.154E+00 -.321E+00 0.286E+04 0.139E+00 0.333E+00 -.286E+04 0.124E-01 -.756E-02 -.102E+01 0.193E-03 -.437E-03 0.994E-02 -.106E+01 -.607E+00 0.286E+04 0.105E+01 0.572E+00 -.286E+04 0.217E-01 0.392E-01 -.974E+00 0.410E-03 0.644E-04 0.992E-02 -.244E+01 -.105E+01 0.286E+04 0.235E+01 0.102E+01 -.286E+04 0.104E+00 0.441E-01 -.997E+00 -.677E-04 -.738E-04 0.975E-02 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-.187E+01 -.104E-03 0.287E-05 -.629E-02 ----------------------------------------------------------------------------------------------- -.154E+02 0.163E+02 0.719E+01 -.156E-12 0.114E-12 -.118E-10 0.154E+02 -.163E+02 -.869E+01 -.824E-03 -.320E-03 0.151E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08495 6.40181 29.02738 -0.001332 0.002438 0.075569 9.70006 8.80042 29.02697 -0.000469 -0.000452 0.070786 8.31521 6.40187 29.02749 0.001831 0.004701 0.074450 6.92812 8.80179 29.02255 -0.002599 0.003396 0.062827 12.47090 3.99992 29.02949 0.009955 0.004700 0.096781 11.08361 1.59954 29.02307 0.016494 0.013252 0.077206 9.70001 3.99988 29.02306 0.002371 -0.002599 0.068524 2.76973 1.60027 29.02883 0.005607 0.009838 0.088700 15.24323 8.80389 29.02386 -0.000554 -0.012631 0.074632 13.85707 6.40243 29.02914 -0.000636 -0.012015 0.098833 12.47206 8.80182 29.02360 0.002191 0.001999 0.073633 5.54273 6.40236 29.02888 -0.002293 -0.006118 0.090760 8.31644 1.59923 29.02306 -0.011615 0.009138 0.074622 6.92960 4.00031 29.02874 -0.010045 0.004585 0.085707 5.54341 1.59931 29.02907 -0.011940 0.007563 0.093613 4.15616 4.00062 29.02656 -0.004966 0.000781 0.104129 12.47157 7.19734 2.28107 0.011934 0.009552 -0.161133 11.08829 4.80086 2.28006 -0.001368 -0.016143 -0.162334 9.70072 7.19953 2.28745 0.003770 0.000841 -0.173777 2.77661 4.79499 2.29686 -0.033742 0.031118 -0.202789 11.08390 9.60023 2.28044 0.013848 0.000570 -0.161686 4.15426 2.40518 2.29437 0.019094 -0.045916 -0.195476 8.31692 9.60134 2.27867 -0.008259 -0.000014 -0.162257 1.39645 2.40530 2.28877 -0.040991 -0.024147 -0.186958 8.31527 4.80159 2.27852 -0.005809 -0.022414 -0.159832 6.93015 7.20036 2.27964 -0.012430 -0.002645 -0.151025 5.53646 4.79628 2.29064 0.048286 0.020566 -0.196892 4.15658 7.19089 2.28370 0.003110 0.035685 -0.171513 9.70333 2.39689 2.27977 -0.005620 0.027989 -0.156650 8.31612 0.00069 2.27966 -0.016027 -0.014780 -0.166498 6.92033 2.40282 2.28285 0.030685 -0.010583 -0.174492 11.08677 0.00136 2.27768 0.019740 -0.013711 -0.166914 5.53361 3.19800 4.54273 0.011653 -0.007216 0.088074 4.15943 5.58903 4.54948 0.006406 0.019495 0.094357 2.78365 3.20139 4.55846 -0.016297 -0.015461 0.094298 12.47244 5.59615 4.53251 -0.013077 0.006826 0.066766 6.93455 0.79682 4.52490 0.006102 -0.004052 0.035925 11.09134 7.99669 4.52822 0.001318 0.001218 0.044237 4.15814 0.79134 4.53015 -0.002451 -0.016613 0.059694 13.86329 7.99712 4.52368 0.001871 0.006236 0.031692 9.70180 5.59155 4.53148 -0.005040 -0.002438 0.050810 8.32022 3.18882 4.51836 -0.001241 0.000481 0.023359 6.93295 5.59922 4.52534 0.016550 0.012499 0.043292 11.09076 3.19252 4.52530 -0.006892 -0.002042 0.041587 8.31376 7.99638 4.52954 -0.003853 -0.003515 0.044389 1.38489 0.79736 4.52400 -0.002233 -0.009220 0.039452 5.54080 7.99980 4.52123 0.002655 0.004105 0.025076 9.70308 0.79481 4.53392 0.001995 -0.003751 0.030119 6.95492 3.98653 6.77952 0.000309 -0.018554 -0.022063 5.55458 1.56714 6.81453 0.001939 -0.017705 0.029959 4.15863 3.98124 6.87182 -0.046729 0.013830 0.108678 8.32186 1.58521 6.83328 -0.002183 -0.012166 0.034619 5.55711 6.40603 6.81266 -0.014235 0.023373 0.026475 15.24781 8.79190 6.82501 -0.002037 -0.003448 0.032744 13.85115 6.40338 6.81947 -0.002562 0.010800 0.034279 12.47729 8.78771 6.82223 0.000291 0.002972 0.033464 2.76632 1.56826 6.81749 -0.006108 -0.006454 0.036839 12.45551 3.99032 6.82016 -0.013639 -0.000540 0.033841 11.08734 1.58677 6.82574 0.002174 0.002134 0.036812 9.70668 3.98826 6.82761 0.017818 0.001688 0.037582 9.70358 8.78238 6.82352 -0.002537 -0.000171 0.030675 8.32160 6.38991 6.83849 0.006480 0.010809 0.044023 6.93220 8.78772 6.82118 -0.002219 0.000301 0.031233 11.08569 6.39044 6.82595 -0.001561 0.000218 0.030074 7.25007 3.38329 9.58513 -0.302859 0.542529 -0.165996 7.25956 4.93000 9.19045 -0.602086 -0.812197 0.396063 5.17113 4.14685 9.37271 -0.323068 -0.105431 -0.262046 3.78803 4.92148 9.32529 -0.183008 0.138020 0.004136 6.70673 4.21226 9.65174 1.061189 0.198391 -0.321663 4.18691 4.05541 9.12367 0.166101 -0.060397 0.060386 8.47734 4.51866 11.77406 0.586761 -0.495124 0.127032 6.47743 5.73573 12.41985 -0.598385 0.060060 0.194000 7.10025 4.45027 12.20356 0.244466 0.535963 0.035180 ----------------------------------------------------------------------------------- total drift: 0.000170 0.000312 0.008193 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4592980934 eV energy without entropy= -455.4602210128 energy(sigma->0) = -455.45960573 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.202 7.789 2 0.375 0.213 7.202 7.789 3 0.375 0.213 7.201 7.789 4 0.374 0.212 7.203 7.789 5 0.374 0.212 7.202 7.788 6 0.375 0.212 7.204 7.790 7 0.374 0.212 7.203 7.789 8 0.374 0.212 7.202 7.789 9 0.374 0.212 7.204 7.790 10 0.374 0.212 7.202 7.788 11 0.374 0.212 7.203 7.789 12 0.374 0.212 7.202 7.789 13 0.374 0.212 7.204 7.790 14 0.374 0.212 7.202 7.789 15 0.374 0.212 7.202 7.788 16 0.375 0.211 7.203 7.789 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.198 7.836 19 0.366 0.273 7.196 7.836 20 0.366 0.273 7.197 7.836 21 0.365 0.273 7.197 7.835 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.201 7.838 25 0.365 0.273 7.197 7.835 26 0.366 0.273 7.197 7.836 27 0.365 0.273 7.198 7.836 28 0.365 0.272 7.200 7.837 29 0.366 0.273 7.195 7.833 30 0.365 0.272 7.196 7.833 31 0.365 0.272 7.201 7.837 32 0.365 0.273 7.196 7.833 33 0.367 0.277 7.197 7.841 34 0.366 0.275 7.198 7.839 35 0.367 0.277 7.195 7.839 36 0.366 0.275 7.199 7.840 37 0.366 0.274 7.199 7.840 38 0.366 0.274 7.198 7.838 39 0.366 0.275 7.199 7.840 40 0.366 0.274 7.200 7.840 41 0.366 0.273 7.199 7.838 42 0.367 0.276 7.198 7.841 43 0.367 0.275 7.199 7.841 44 0.366 0.275 7.199 7.840 45 0.366 0.274 7.199 7.839 46 0.366 0.275 7.198 7.839 47 0.367 0.275 7.199 7.841 48 0.366 0.275 7.200 7.841 49 0.376 0.225 7.215 7.815 50 0.375 0.214 7.211 7.801 51 0.356 0.240 7.167 7.763 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 0.377 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 0.216 7.202 7.793 60 0.376 0.218 7.202 7.796 61 0.377 0.216 7.200 7.794 62 0.377 0.218 7.204 7.799 63 0.377 0.217 7.200 7.793 64 0.377 0.217 7.200 7.794 65 1.140 0.596 0.337 2.073 66 1.103 0.580 0.317 2.000 67 1.125 0.741 0.332 2.198 68 1.176 0.630 0.353 2.158 69 0.147 0.640 0.000 0.787 70 0.147 0.639 0.000 0.786 71 0.155 0.625 0.000 0.780 72 0.155 0.624 0.000 0.779 73 0.520 0.701 0.112 1.333 -------------------------------------------------- tot 29.36 21.42 462.28 513.06 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): 5690.209 User time (sec): 4583.464 System time (sec): 1106.745 Elapsed time (sec): 5695.052 Maximum memory used (kb): 217292. Average memory used (kb): N/A Minor page faults: 222684 Major page faults: 8 Voluntary context switches: 3220