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 2024.10.14 18:54:33 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.80 3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.79 26 2.79 19 2.79 4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.79 23 2.79 26 2.79 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.79 24 2.79 20 2.80 6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79 24 2.80 7 0.667 0.417 0.999- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.79 18 2.79 29 2.79 8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.79 24 2.79 22 2.80 9 0.917 0.917 0.999- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79 28 2.80 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.80 11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.79 30 2.79 17 2.80 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.79 28 2.79 27 2.80 13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.79 29 2.79 31 2.80 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.80 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.80 16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.80 22 2.80 20 2.80 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.79 1 2.79 11 2.80 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.76 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.79 1 2.79 2 2.80 20 0.000 0.500 0.079- 36 2.76 22 2.76 27 2.76 24 2.77 34 2.77 28 2.77 35 2.77 18 2.77 17 2.77 16 2.80 5 2.80 10 2.80 21 0.500 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 2.77 22 2.78 2 2.79 15 2.79 11 2.79 22 0.250 0.250 0.079- 33 2.76 39 2.76 20 2.76 24 2.76 27 2.77 35 2.77 31 2.77 23 2.77 21 2.78 16 2.80 8 2.80 15 2.80 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.79 8 2.79 4 2.79 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.76 20 2.77 23 2.77 18 2.77 29 2.78 32 2.78 35 2.78 8 2.79 5 2.79 6 2.80 25 0.500 0.500 0.078- 43 2.75 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.78 3 2.79 14 2.79 7 2.79 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.79 12 2.79 4 2.79 27 0.250 0.500 0.078- 43 2.76 20 2.76 34 2.77 22 2.77 33 2.77 28 2.77 31 2.77 26 2.78 25 2.78 16 2.80 14 2.80 12 2.80 28 0.000 0.749 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 12 2.79 10 2.79 9 2.80 29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.79 30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78 28 2.78 9 2.79 13 2.79 11 2.79 31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.79 14 2.79 13 2.80 32 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 2.79 9 2.79 4 2.79 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 31 2.77 39 2.77 49 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 28 2.78 47 2.78 53 2.79 55 2.79 51 2.83 35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.77 20 2.77 36 2.77 39 2.77 44 2.78 24 2.78 46 2.78 58 2.79 57 2.79 51 2.81 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.78 56 2.81 52 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 25 2.75 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.156- 32 2.76 24 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 0.155- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.80 63 2.81 48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.76 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.62 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82 34 2.83 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.79 51 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.82 45 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.476 0.351 0.331- 69 0.99 66 1.59 67 2.20 66 0.396 0.512 0.317- 69 1.00 65 1.59 67 2.21 49 2.62 67 0.251 0.431 0.323- 70 1.01 68 1.59 69 1.59 65 2.20 66 2.21 51 2.71 68 0.086 0.510 0.321- 70 0.97 67 1.59 51 2.64 69 0.387 0.439 0.335- 65 0.99 66 1.00 67 1.59 70 0.169 0.421 0.314- 68 0.97 67 1.01 71 0.530 0.468 0.404- 72 0.285 0.596 0.430- 73 0.401 0.470 0.415- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666646100 0.666744670 0.999522980 0.416711610 0.916675560 0.999519670 0.416714970 0.666740020 0.999530840 0.166686300 0.916720330 0.999459910 0.916649430 0.416665570 0.999526000 0.916590520 0.166635630 0.999447420 0.666697140 0.416688560 0.999461480 0.166648640 0.166682410 0.999522780 0.916610660 0.916866940 0.999468860 0.916619480 0.666824000 0.999528690 0.666695180 0.916729380 0.999463580 0.166666580 0.666800210 0.999539040 0.666850160 0.166640680 0.999453680 0.416787540 0.416687270 0.999536100 0.416799700 0.166649800 0.999528590 0.166689500 0.416714770 0.999475700 0.750094880 0.749838780 0.078302100 0.750101050 0.500088270 0.078285080 0.500085470 0.749962420 0.078414360 0.000499460 0.499700310 0.078574940 0.499946630 0.999982790 0.078288790 0.249730820 0.250373720 0.078527340 0.250155690 0.000032640 0.078262700 0.000429720 0.250330190 0.078431770 0.500025530 0.500133210 0.078268560 0.250146750 0.749994810 0.078281220 0.249815480 0.499777920 0.078485240 0.000313440 0.749448850 0.078360810 0.750278920 0.249808660 0.078281700 0.750106450 0.000104570 0.078286770 0.499549990 0.250197160 0.078343690 0.999969980 0.000127640 0.078259020 0.332650180 0.333126890 0.156142710 0.084238020 0.582039560 0.156360860 0.084481620 0.333494750 0.156617980 0.833678240 0.582899260 0.155758250 0.584107200 0.082989690 0.155540280 0.584054700 0.832848850 0.155668820 0.333954900 0.082461270 0.155673820 0.834080330 0.832908960 0.155513450 0.583952500 0.582502940 0.155786450 0.584514610 0.332183260 0.155343870 0.333836300 0.583196270 0.155566980 0.834209620 0.332568490 0.155533130 0.333651510 0.832824250 0.155720040 0.083499570 0.083078140 0.155506310 0.083308320 0.833192900 0.155443570 0.833893930 0.082793580 0.155889100 0.419939570 0.415228180 0.233481400 0.419653930 0.163109890 0.234485870 0.168010920 0.414628820 0.236647490 0.668215330 0.165096270 0.235172000 0.167783010 0.667322920 0.234454540 0.917603300 0.915634860 0.234922250 0.915938520 0.666981200 0.234700330 0.667959790 0.915239940 0.234820050 0.167987860 0.163230910 0.234562990 0.915697450 0.415639180 0.234691940 0.917577720 0.165309770 0.234912160 0.668002070 0.415373390 0.234989550 0.418066310 0.914696810 0.234861640 0.417971380 0.665579870 0.235323490 0.167744100 0.915282210 0.234797910 0.667256340 0.665601210 0.234949370 0.475960030 0.351392740 0.330852330 0.396423500 0.511889360 0.317193670 0.251033550 0.431173770 0.323145600 0.085975370 0.510363570 0.320943450 0.387293200 0.439332850 0.334835810 0.168531780 0.421402630 0.313900720 0.530044880 0.468284150 0.404124890 0.284504350 0.596297010 0.429892430 0.400564630 0.469751080 0.415414450 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66664610 0.66674467 0.99952298 0.41671161 0.91667556 0.99951967 0.41671497 0.66674002 0.99953084 0.16668630 0.91672033 0.99945991 0.91664943 0.41666557 0.99952600 0.91659052 0.16663563 0.99944742 0.66669714 0.41668856 0.99946148 0.16664864 0.16668241 0.99952278 0.91661066 0.91686694 0.99946886 0.91661948 0.66682400 0.99952869 0.66669518 0.91672938 0.99946358 0.16666658 0.66680021 0.99953904 0.66685016 0.16664068 0.99945368 0.41678754 0.41668727 0.99953610 0.41679970 0.16664980 0.99952859 0.16668950 0.41671477 0.99947570 0.75009488 0.74983878 0.07830210 0.75010105 0.50008827 0.07828508 0.50008547 0.74996242 0.07841436 0.00049946 0.49970031 0.07857494 0.49994663 0.99998279 0.07828879 0.24973082 0.25037372 0.07852734 0.25015569 0.00003264 0.07826270 0.00042972 0.25033019 0.07843177 0.50002553 0.50013321 0.07826856 0.25014675 0.74999481 0.07828122 0.24981548 0.49977792 0.07848524 0.00031344 0.74944885 0.07836081 0.75027892 0.24980866 0.07828170 0.75010645 0.00010457 0.07828677 0.49954999 0.25019716 0.07834369 0.99996998 0.00012764 0.07825902 0.33265018 0.33312689 0.15614271 0.08423802 0.58203956 0.15636086 0.08448162 0.33349475 0.15661798 0.83367824 0.58289926 0.15575825 0.58410720 0.08298969 0.15554028 0.58405470 0.83284885 0.15566882 0.33395490 0.08246127 0.15567382 0.83408033 0.83290896 0.15551345 0.58395250 0.58250294 0.15578645 0.58451461 0.33218326 0.15534387 0.33383630 0.58319627 0.15556698 0.83420962 0.33256849 0.15553313 0.33365151 0.83282425 0.15572004 0.08349957 0.08307814 0.15550631 0.08330832 0.83319290 0.15544357 0.83389393 0.08279358 0.15588910 0.41993957 0.41522818 0.23348140 0.41965393 0.16310989 0.23448587 0.16801092 0.41462882 0.23664749 0.66821533 0.16509627 0.23517200 0.16778301 0.66732292 0.23445454 0.91760330 0.91563486 0.23492225 0.91593852 0.66698120 0.23470033 0.66795979 0.91523994 0.23482005 0.16798786 0.16323091 0.23456299 0.91569745 0.41563918 0.23469194 0.91757772 0.16530977 0.23491216 0.66800207 0.41537339 0.23498955 0.41806631 0.91469681 0.23486164 0.41797138 0.66557987 0.23532349 0.16774410 0.91528221 0.23479791 0.66725634 0.66560121 0.23494937 0.47596003 0.35139274 0.33085233 0.39642350 0.51188936 0.31719367 0.25103355 0.43117377 0.32314560 0.08597537 0.51036357 0.32094345 0.38729320 0.43933285 0.33483581 0.16853178 0.42140263 0.31390072 0.53004488 0.46828415 0.40412489 0.28450435 0.59629701 0.42989243 0.40056463 0.46975108 0.41541445 position of ions in cartesian coordinates (Angst): 11.08710437 6.40177365 29.03855143 9.70158507 8.80149434 29.03845527 8.31611715 6.40172900 29.03877978 6.92982764 8.80192420 29.03671909 12.47256531 4.00062990 29.03863917 11.08588371 1.59995817 29.03635623 9.70149671 4.00085064 29.03676471 2.77161241 1.60040733 29.03854562 15.24497675 8.80333189 29.03697911 13.85897400 6.40253534 29.03871732 12.47342626 8.80201110 29.03682572 5.54418932 6.40230691 29.03901801 8.31706531 1.60000666 29.03653810 6.93076682 4.00083826 29.03893260 5.54483142 1.60009423 29.03871441 4.15810730 4.00110230 29.03717783 12.47292070 7.19960482 2.27486471 11.08850964 4.80161605 2.27437024 9.70177676 7.20079195 2.27812614 2.77560114 4.79789104 2.28279137 11.08621287 9.60137180 2.27447803 4.15667482 2.40397255 2.28140848 2.77363206 0.00031339 2.27372005 1.39245715 2.40355459 2.27863194 8.31619648 4.80204754 2.27389030 6.93091072 7.20110295 2.27425810 5.54017315 4.79863621 2.28018537 4.15800730 7.19586089 2.27657038 9.70306916 2.39854710 2.27427204 8.31693487 0.00100403 2.27441934 6.92541622 2.40227730 2.27607300 11.08727473 0.00122554 2.27361314 5.53473153 3.19853017 4.53632203 4.16044570 5.58847439 4.54265981 2.78535074 3.20206219 4.55012977 12.47418017 5.59672884 4.52515254 6.93598731 0.79682858 4.51881999 11.09221200 7.99662908 4.52255438 4.15964450 0.79175494 4.52269965 13.86455437 7.99720623 4.51804051 9.70329888 5.59292355 4.52597182 8.32189631 3.18946987 4.51311380 6.93412903 5.59958059 4.51959569 11.09237542 3.19316868 4.51861226 8.31588050 7.99639288 4.52404245 1.38629090 0.79767784 4.51783308 5.54239419 7.99993249 4.51601033 9.70426067 0.79494563 4.52895405 6.95762466 3.98682875 6.78319736 5.55685267 1.56610565 6.81237964 4.16119440 3.98107397 6.87517991 8.32363945 1.58517795 6.83231337 5.55946469 6.40732573 6.81146942 15.24915207 8.79150202 6.82505753 13.85229569 6.40404470 6.81861022 12.47919023 8.78771018 6.82208837 2.76732699 1.56726763 6.81462016 12.45632106 3.99077498 6.81836647 11.08947886 1.58722788 6.82476439 9.70867376 3.98822299 6.82701275 9.70563539 8.78249530 6.82329666 8.32361561 6.39058977 6.83671452 6.93358322 8.78811604 6.82144515 11.08753133 6.39079467 6.82584543 7.22484933 3.37391041 9.61205754 7.23274077 4.91492465 9.21524055 5.17337409 4.13993092 9.38815846 3.78237526 4.90027472 9.32418070 6.72930066 4.21827063 9.72778724 4.20451940 4.04611296 9.11957242 8.47246434 4.49624761 11.74080200 6.45981393 5.72536783 12.48941114 7.04506161 4.51033239 12.06879093 -------------------------------------------------------------------------------------------------------- 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 4761 (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) : 0.4218719E+04 (-0.2538350E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14402.551823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000068 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211454 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -400101.63399704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94992881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00176855 eigenvalues EBANDS = 2457.89515075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4218.71927466 eV energy without entropy = 4218.71750611 energy(sigma->0) = 4218.71868514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4324011E+04 (-0.3927637E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14402.551823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000068 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211454 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -400101.63399704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94992881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00365866 eigenvalues EBANDS = -1866.11036370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.29166700 eV energy without entropy = -105.28800834 energy(sigma->0) = -105.29044745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3216196E+03 (-0.3009447E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14402.551823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000068 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211454 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -400101.63399704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94992881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01477729 eigenvalues EBANDS = -2187.74835516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.91122251 eV energy without entropy = -426.92599980 energy(sigma->0) = -426.91614827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8540888E+01 (-0.8439073E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14402.551823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000068 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211454 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -400101.63399704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94992881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01530252 eigenvalues EBANDS = -2196.28976804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.45211015 eV energy without entropy = -435.46741268 energy(sigma->0) = -435.45721099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.2868287E+00 (-0.2861856E+00) number of electron 674.0000014 magnetization 69.8822741 augmentation part 188.3689689 magnetization 53.6018934 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14402.551823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10073E+02 rms(broyden)= 0.10072E+02 rms(prec ) = 0.10146E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211454 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -400101.63399704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94992881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01532870 eigenvalues EBANDS = -2196.57662292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.73893886 eV energy without entropy = -435.75426756 energy(sigma->0) = -435.74404843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9700 total energy-change (2. order) : 0.4794816E+02 (-0.1085544E+02) number of electron 674.0000015 magnetization 66.9943593 augmentation part 199.5018745 magnetization 50.9145854 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.803987 electrons x Angstroem Tr[quadrupol] -14387.982838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018911 eV added-field ion interaction 12.164164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72334E+01 rms(broyden)= 0.72328E+01 rms(prec ) = 0.77085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9225 0.9225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.79743596 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399245.63567219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.11419749 PAW double counting = 52168.17991305 -50460.31176781 entropy T*S EENTRO = 0.02431623 eigenvalues EBANDS = -2931.96158919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.79078113 eV energy without entropy = -387.81509735 energy(sigma->0) = -387.79888654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11280 total energy-change (2. order) :-0.3870207E+03 (-0.4219659E+02) number of electron 674.0000013 magnetization 65.3625516 augmentation part 182.2177822 magnetization 47.7269602 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.354210 electrons x Angstroem Tr[quadrupol] -14409.103374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.181222 eV added-field ion interaction -134.055228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14448E+02 rms(broyden)= 0.14448E+02 rms(prec ) = 0.19311E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6259 1.0897 0.1620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1218.41573227 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -400155.11770571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.85334667 PAW double counting = 56281.17577984 -54607.56220139 entropy T*S EENTRO = 0.00543590 eigenvalues EBANDS = -2220.58421988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -774.81144695 eV energy without entropy = -774.81688285 energy(sigma->0) = -774.81325892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10091 total energy-change (2. order) : 0.2760173E+03 (-0.1162106E+02) number of electron 674.0000015 magnetization 62.5856112 augmentation part 196.1281139 magnetization 49.9497552 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 2.450433 electrons x Angstroem Tr[quadrupol] -14406.396706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.175669 eV added-field ion interaction 66.319371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91431E+01 rms(broyden)= 0.91427E+01 rms(prec ) = 0.10419E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6426 1.4265 0.3409 0.1603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.79588482 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399855.13409968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.37828863 PAW double counting = 58293.73366776 -56645.00582111 entropy T*S EENTRO = 0.01050320 eigenvalues EBANDS = -2421.57490770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.79409873 eV energy without entropy = -498.80460193 energy(sigma->0) = -498.79759979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) : 0.9374072E+02 (-0.6941248E+01) number of electron 674.0000015 magnetization 60.2996805 augmentation part 201.0971527 magnetization 47.9114723 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.072971 electrons x Angstroem Tr[quadrupol] -14385.033592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction -1.321764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53037E+01 rms(broyden)= 0.53035E+01 rms(prec ) = 0.68268E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7101 1.7236 0.5954 0.3971 0.1242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.33026263 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399227.67258095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.75555556 PAW double counting = 61020.72955508 -59401.20524135 entropy T*S EENTRO = -0.00082458 eigenvalues EBANDS = -2862.99249316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.05338143 eV energy without entropy = -405.05255685 energy(sigma->0) = -405.05310657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10320 total energy-change (2. order) : 0.6362327E+01 (-0.4393300E+01) number of electron 674.0000015 magnetization 58.6732599 augmentation part 200.0889427 magnetization 43.8454599 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.239251 electrons x Angstroem Tr[quadrupol] -14407.403887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.146695 eV added-field ion interaction -53.922741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46703E+01 rms(broyden)= 0.46698E+01 rms(prec ) = 0.65881E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6877 1.8819 0.6619 0.3829 0.3829 0.1286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.58274683 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399778.24284724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.22923499 PAW double counting = 61504.45873853 -59878.12129084 entropy T*S EENTRO = -0.02442060 eigenvalues EBANDS = -2259.57560145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.69105444 eV energy without entropy = -398.66663384 energy(sigma->0) = -398.68291424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) : 0.9159414E+01 (-0.2438598E+01) number of electron 674.0000015 magnetization 56.9051219 augmentation part 199.4848629 magnetization 41.5161286 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.596213 electrons x Angstroem Tr[quadrupol] -14418.812083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010399 eV added-field ion interaction -19.693873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45810E+01 rms(broyden)= 0.45808E+01 rms(prec ) = 0.58524E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6762 2.1710 0.7422 0.4059 0.4059 0.1315 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.94791017 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -400025.59024206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.62095608 PAW double counting = 61992.89340492 -60367.93425639 entropy T*S EENTRO = -0.00031571 eigenvalues EBANDS = -2038.47148296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.53164060 eV energy without entropy = -389.53132489 energy(sigma->0) = -389.53153536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9945 total energy-change (2. order) : 0.1449996E+02 (-0.7778755E+00) number of electron 674.0000015 magnetization 55.9709489 augmentation part 200.4883531 magnetization 40.1136882 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.129274 electrons x Angstroem Tr[quadrupol] -14409.940340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000489 eV added-field ion interaction 5.041536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27745E+01 rms(broyden)= 0.27737E+01 rms(prec ) = 0.34625E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6367 2.0783 0.6437 0.6437 0.3584 0.3584 0.1302 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.69322930 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399825.66410532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11631131 PAW double counting = 62761.76787687 -61146.01428131 entropy T*S EENTRO = -0.00065767 eigenvalues EBANDS = -2237.93243970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.03168116 eV energy without entropy = -375.03102349 energy(sigma->0) = -375.03146194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10148 total energy-change (2. order) :-0.2101409E+00 (-0.3150615E+00) number of electron 674.0000015 magnetization 55.3408505 augmentation part 200.8365204 magnetization 39.3194326 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.332537 electrons x Angstroem Tr[quadrupol] -14405.618207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003235 eV added-field ion interaction 8.999902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23562E+01 rms(broyden)= 0.23562E+01 rms(prec ) = 0.30163E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5917 2.0855 0.5102 0.5102 0.4545 0.4149 0.4149 0.1306 0.2127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.64884892 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399724.47256881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.08597444 PAW double counting = 62503.79589739 -60886.05025764 entropy T*S EENTRO = -0.00589781 eigenvalues EBANDS = -2344.24620386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.24182203 eV energy without entropy = -375.23592422 energy(sigma->0) = -375.23985609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10124 total energy-change (2. order) : 0.9370511E+00 (-0.1264702E+00) number of electron 674.0000015 magnetization 54.0020062 augmentation part 200.8863357 magnetization 37.9604618 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.345683 electrons x Angstroem Tr[quadrupol] -14403.112814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003496 eV added-field ion interaction 12.449868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15374E+01 rms(broyden)= 0.15373E+01 rms(prec ) = 0.18276E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6184 2.1344 0.7468 0.7468 0.6095 0.3830 0.3830 0.1304 0.2317 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.09855416 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399668.05822339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.36770783 PAW double counting = 62489.21415047 -60871.32637587 entropy T*S EENTRO = -0.00978142 eigenvalues EBANDS = -2401.59318806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.30477093 eV energy without entropy = -374.29498951 energy(sigma->0) = -374.30151046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10451 total energy-change (2. order) :-0.3254921E+01 (-0.1286264E+00) number of electron 674.0000015 magnetization 51.9957530 augmentation part 201.0114538 magnetization 35.9369075 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.400954 electrons x Angstroem Tr[quadrupol] -14398.123688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004703 eV added-field ion interaction 14.440452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12257E+01 rms(broyden)= 0.12256E+01 rms(prec ) = 0.13600E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6289 2.0972 0.9100 0.9100 0.5426 0.5426 0.3604 0.3604 0.1304 0.2294 0.2060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.08793082 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399572.58419151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.23795700 PAW double counting = 62580.98700910 -60964.14310126 entropy T*S EENTRO = -0.00379901 eigenvalues EBANDS = -2498.14388230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.55969182 eV energy without entropy = -377.55589281 energy(sigma->0) = -377.55842548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10608 total energy-change (2. order) :-0.5666541E+01 (-0.1329577E+00) number of electron 674.0000015 magnetization 49.5741502 augmentation part 200.9218618 magnetization 34.3060670 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.520310 electrons x Angstroem Tr[quadrupol] -14396.743764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007920 eV added-field ion interaction 32.710819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14269E+01 rms(broyden)= 0.14269E+01 rms(prec ) = 0.17394E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6411 1.8071 1.1153 1.1153 0.7015 0.7015 0.3581 0.3581 0.3335 0.1305 0.2382 0.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.35508111 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399543.78361786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.21355910 PAW double counting = 62526.62261793 -60908.35278558 entropy T*S EENTRO = -0.02151632 eigenvalues EBANDS = -2549.26195650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22623278 eV energy without entropy = -383.20471646 energy(sigma->0) = -383.21906067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10934 total energy-change (2. order) :-0.3834074E+01 (-0.1581151E+00) number of electron 674.0000015 magnetization 47.5434130 augmentation part 200.5602437 magnetization 32.3607804 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.595949 electrons x Angstroem Tr[quadrupol] -14396.877549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010390 eV added-field ion interaction 26.797523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98627E+00 rms(broyden)= 0.98625E+00 rms(prec ) = 0.11446E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6563 1.7475 1.7475 0.9315 0.6972 0.6972 0.5586 0.3529 0.3529 0.1305 0.2477 0.2221 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.43931510 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399572.60318431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.84532182 PAW double counting = 62370.54969174 -60749.13473380 entropy T*S EENTRO = -0.00246283 eigenvalues EBANDS = -2519.15663978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.06030672 eV energy without entropy = -387.05784389 energy(sigma->0) = -387.05948578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10451 total energy-change (2. order) :-0.3271625E+01 (-0.7264849E-01) number of electron 674.0000015 magnetization 44.8728597 augmentation part 200.4274685 magnetization 30.1877106 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.686373 electrons x Angstroem Tr[quadrupol] -14396.642492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013783 eV added-field ion interaction 22.672016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69574E+00 rms(broyden)= 0.69572E+00 rms(prec ) = 0.76591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6696 1.9168 1.9168 0.9437 0.6739 0.6739 0.6728 0.3652 0.3652 0.3881 0.1305 0.2391 0.2299 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.31041574 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399580.59174569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.38863573 PAW double counting = 62367.06450725 -60745.02324327 entropy T*S EENTRO = -0.00745514 eigenvalues EBANDS = -2508.47543185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.33193190 eV energy without entropy = -390.32447675 energy(sigma->0) = -390.32944685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10933 total energy-change (2. order) :-0.3859883E+01 (-0.7573940E-01) number of electron 674.0000015 magnetization 41.6054536 augmentation part 200.4418255 magnetization 27.7511671 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.776649 electrons x Angstroem Tr[quadrupol] -14395.600644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017646 eV added-field ion interaction 23.336727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67191E+00 rms(broyden)= 0.67190E+00 rms(prec ) = 0.75712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7075 2.1039 2.1039 0.9092 0.9092 0.7210 0.7210 0.6051 0.3626 0.3626 0.1305 0.3189 0.2414 0.2264 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.97126263 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399560.51531744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.69692435 PAW double counting = 62418.37076798 -60796.90679759 entropy T*S EENTRO = -0.01275691 eigenvalues EBANDS = -2529.79828339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.19181503 eV energy without entropy = -394.17905812 energy(sigma->0) = -394.18756273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11472 total energy-change (2. order) :-0.3283165E+01 (-0.9701279E-01) number of electron 674.0000015 magnetization 38.1978953 augmentation part 200.4849474 magnetization 25.5231777 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.817818 electrons x Angstroem Tr[quadrupol] -14395.537103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019567 eV added-field ion interaction 39.214213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73707E+00 rms(broyden)= 0.73707E+00 rms(prec ) = 0.85726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7278 2.2613 2.2613 1.0868 1.0868 0.7147 0.7147 0.5436 0.4368 0.3590 0.3590 0.1305 0.3124 0.2362 0.2248 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.84682868 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399542.68479537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.56902238 PAW double counting = 62425.39452318 -60804.31392407 entropy T*S EENTRO = -0.01456075 eigenvalues EBANDS = -2564.27445932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.47497991 eV energy without entropy = -397.46041916 energy(sigma->0) = -397.47012633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11763 total energy-change (2. order) :-0.2849602E+01 (-0.1043641E+00) number of electron 674.0000015 magnetization 35.2693919 augmentation part 200.4237400 magnetization 23.9174583 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.812220 electrons x Angstroem Tr[quadrupol] -14395.979607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019300 eV added-field ion interaction 41.369167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69842E+00 rms(broyden)= 0.69841E+00 rms(prec ) = 0.79931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7550 2.6975 2.2863 1.2380 1.2380 0.6878 0.6878 0.5805 0.5805 0.3596 0.3596 0.1305 0.3456 0.1890 0.2371 0.2371 0.2249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.00204942 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399546.99663782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.66905818 PAW double counting = 62388.17093667 -60766.95845769 entropy T*S EENTRO = -0.01435896 eigenvalues EBANDS = -2563.19955699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.32458186 eV energy without entropy = -400.31022289 energy(sigma->0) = -400.31979554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11607 total energy-change (2. order) :-0.2540874E+01 (-0.7426671E-01) number of electron 674.0000015 magnetization 29.5841556 augmentation part 200.3210292 magnetization 19.2969558 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.752489 electrons x Angstroem Tr[quadrupol] -14396.499325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016566 eV added-field ion interaction 36.081714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62619E+00 rms(broyden)= 0.62618E+00 rms(prec ) = 0.71956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8347 4.0128 2.2804 1.3794 1.3794 0.6863 0.6863 0.6709 0.6709 0.3607 0.3607 0.4227 0.1305 0.2957 0.2403 0.2254 0.1888 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.71733103 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399559.94046816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.81420014 PAW double counting = 62326.84404689 -60705.23963610 entropy T*S EENTRO = -0.01618623 eigenvalues EBANDS = -2546.04712849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.86545558 eV energy without entropy = -402.84926935 energy(sigma->0) = -402.86006017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12865 total energy-change (2. order) :-0.4445167E+01 (-0.1976365E+00) number of electron 674.0000015 magnetization 26.2546800 augmentation part 200.1001298 magnetization 18.2914617 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.566840 electrons x Angstroem Tr[quadrupol] -14397.868653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009400 eV added-field ion interaction 22.106139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65654E+00 rms(broyden)= 0.65653E+00 rms(prec ) = 0.78374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8568 4.6784 2.3678 1.4123 1.4123 0.6915 0.6915 0.6825 0.6825 0.5108 0.3606 0.3606 0.1305 0.3009 0.3009 0.2328 0.2277 0.1889 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.74892100 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399592.99281778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.49936178 PAW double counting = 62199.20649791 -60576.87980181 entropy T*S EENTRO = -0.02528116 eigenvalues EBANDS = -2500.86988829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.31062299 eV energy without entropy = -407.28534183 energy(sigma->0) = -407.30219593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11828 total energy-change (2. order) :-0.1993954E+01 (-0.6315288E-01) number of electron 674.0000015 magnetization 24.9990549 augmentation part 200.0023424 magnetization 18.6392948 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.403376 electrons x Angstroem Tr[quadrupol] -14399.291223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004760 eV added-field ion interaction 14.527676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69007E+00 rms(broyden)= 0.69006E+00 rms(prec ) = 0.83627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8121 4.6617 2.3607 1.4104 1.4104 0.6912 0.6912 0.6833 0.6833 0.5114 0.3606 0.3606 0.1305 0.3020 0.3020 0.2335 0.2274 0.1888 0.1901 0.0312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.17509819 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399617.46804402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.97199574 PAW double counting = 62120.19796487 -60497.57049108 entropy T*S EENTRO = -0.02191256 eigenvalues EBANDS = -2469.59157378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.30457729 eV energy without entropy = -409.28266473 energy(sigma->0) = -409.29727311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10726 total energy-change (2. order) :-0.3343694E+00 (-0.1007381E-01) number of electron 674.0000015 magnetization 24.1306366 augmentation part 199.9756383 magnetization 18.3347670 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.370875 electrons x Angstroem Tr[quadrupol] -14400.845694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004024 eV added-field ion interaction 28.848953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63720E+00 rms(broyden)= 0.63720E+00 rms(prec ) = 0.75976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7928 4.6420 2.3548 1.4080 1.4080 0.6924 0.6924 0.6869 0.6869 0.5239 0.3015 0.3605 0.3605 0.3064 0.3064 0.1305 0.2321 0.2283 0.1894 0.1894 0.1555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.49711091 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399628.74229756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.69635580 PAW double counting = 62088.58317754 -60465.85740009 entropy T*S EENTRO = -0.02143477 eigenvalues EBANDS = -2472.79684385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.63894668 eV energy without entropy = -409.61751191 energy(sigma->0) = -409.63180176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10702 total energy-change (2. order) :-0.4778459E+00 (-0.4202926E-02) number of electron 674.0000015 magnetization 23.9247327 augmentation part 199.9634279 magnetization 18.5612840 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.352743 electrons x Angstroem Tr[quadrupol] -14401.647740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003640 eV added-field ion interaction 34.805745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63003E+00 rms(broyden)= 0.63003E+00 rms(prec ) = 0.74401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7860 4.6281 2.3518 1.4060 1.4060 0.6566 0.6940 0.6940 0.6869 0.6869 0.5243 0.3605 0.3605 0.1305 0.2996 0.2996 0.2412 0.2412 0.2334 0.2272 0.1887 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.45428739 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399635.53023804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.25958483 PAW double counting = 62071.07167210 -60448.33332962 entropy T*S EENTRO = -0.02009338 eigenvalues EBANDS = -2472.02106120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.11679257 eV energy without entropy = -410.09669919 energy(sigma->0) = -410.11009478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10916 total energy-change (2. order) :-0.9883239E-01 (-0.8505498E-03) number of electron 674.0000015 magnetization 24.7037432 augmentation part 199.9602692 magnetization 19.4435538 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.359460 electrons x Angstroem Tr[quadrupol] -14401.822235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003780 eV added-field ion interaction 38.686032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62376E+00 rms(broyden)= 0.62376E+00 rms(prec ) = 0.73369E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8232 4.6230 2.3315 1.6888 1.4031 1.4031 0.7050 0.7050 0.6605 0.6605 0.5150 0.5150 0.4637 0.3606 0.3606 0.1305 0.2871 0.2871 0.2354 0.2266 0.1888 0.1904 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.33443445 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399636.79029942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.16145640 PAW double counting = 62067.53963320 -60444.80475685 entropy T*S EENTRO = -0.02002857 eigenvalues EBANDS = -2474.63844951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.21562496 eV energy without entropy = -410.19559639 energy(sigma->0) = -410.20894877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10565 total energy-change (2. order) : 0.2100728E+00 (-0.9954336E-03) number of electron 674.0000015 magnetization 28.0246050 augmentation part 199.9636445 magnetization 22.3490011 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.414191 electrons x Angstroem Tr[quadrupol] -14401.898140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005019 eV added-field ion interaction 47.047834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56804E+00 rms(broyden)= 0.56804E+00 rms(prec ) = 0.64512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8903 4.5468 3.4755 2.3040 1.3847 1.3847 0.7169 0.7169 0.7289 0.7289 0.6637 0.6637 0.3605 0.3605 0.4417 0.1305 0.3123 0.3123 0.2369 0.2369 0.2257 0.1886 0.1904 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.69499724 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399634.50313337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.32155367 PAW double counting = 62081.76144373 -60459.03467436 entropy T*S EENTRO = -0.02391887 eigenvalues EBANDS = -2485.22420553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.00555214 eV energy without entropy = -409.98163327 energy(sigma->0) = -409.99757918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14637 total energy-change (2. order) : 0.5471396E+00 (-0.1646901E-01) number of electron 674.0000015 magnetization 31.2392399 augmentation part 199.9922588 magnetization 23.6430964 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.498330 electrons x Angstroem Tr[quadrupol] -14400.107568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007265 eV added-field ion interaction 35.789494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48848E+00 rms(broyden)= 0.48848E+00 rms(prec ) = 0.54206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0481 6.1823 5.4050 2.3685 1.4134 1.4134 0.8863 0.8863 0.7014 0.7014 0.7189 0.7189 0.5916 0.3605 0.3605 0.3792 0.3792 0.1305 0.2995 0.2494 0.2365 0.2264 0.1886 0.1903 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.43441100 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399620.64985025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.91181632 PAW double counting = 62130.36753046 -60507.69171051 entropy T*S EENTRO = -0.02231323 eigenvalues EBANDS = -2487.81068169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.45841255 eV energy without entropy = -409.43609932 energy(sigma->0) = -409.45097481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15506 total energy-change (2. order) :-0.4541192E+00 (-0.1845841E-01) number of electron 674.0000015 magnetization 34.8912398 augmentation part 199.9806652 magnetization 25.7613884 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.514908 electrons x Angstroem Tr[quadrupol] -14398.715172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007757 eV added-field ion interaction 26.226006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56521E+00 rms(broyden)= 0.56520E+00 rms(prec ) = 0.62831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1142 8.2950 5.4875 2.4157 1.4258 1.4258 0.9694 0.9694 0.7002 0.7002 0.7175 0.7175 0.5783 0.3605 0.3605 0.4067 0.4067 0.1305 0.3001 0.2562 0.2358 0.2269 0.2244 0.1886 0.1903 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.87043155 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399612.84807721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.95854573 PAW double counting = 62130.20251181 -60507.37303198 entropy T*S EENTRO = -0.01034233 eigenvalues EBANDS = -2486.71495471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.91253180 eV energy without entropy = -409.90218947 energy(sigma->0) = -409.90908436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14689 total energy-change (2. order) : 0.6268492E+00 (-0.9896538E-02) number of electron 674.0000015 magnetization 29.2986138 augmentation part 199.9678240 magnetization 19.2189549 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.575482 electrons x Angstroem Tr[quadrupol] -14397.391059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009689 eV added-field ion interaction 24.160171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65120E+00 rms(broyden)= 0.65120E+00 rms(prec ) = 0.69183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9770 6.2370 4.4413 2.3359 1.4447 1.4447 0.8117 0.8654 0.8654 0.7016 0.7016 0.7185 0.7185 0.6382 0.3605 0.3605 0.4159 0.3951 0.1305 0.3009 0.2663 0.2263 0.2371 0.2414 0.1886 0.1903 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.80266461 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399599.74060909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.90989055 PAW double counting = 62154.01521303 -60531.18434171 entropy T*S EENTRO = -0.01054531 eigenvalues EBANDS = -2498.08034003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.28568261 eV energy without entropy = -409.27513730 energy(sigma->0) = -409.28216750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15146 total energy-change (2. order) :-0.1492196E+01 (-0.2020882E-01) number of electron 674.0000015 magnetization 20.1390686 augmentation part 199.9531933 magnetization 11.6019598 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.462686 electrons x Angstroem Tr[quadrupol] -14400.440559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006263 eV added-field ion interaction 37.371021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54682E+00 rms(broyden)= 0.54681E+00 rms(prec ) = 0.59164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0339 8.6599 2.4174 2.4174 2.2749 1.5222 1.5222 0.8715 0.8715 0.7009 0.7009 0.7163 0.7163 0.6670 0.5477 0.3605 0.3605 0.3777 0.1305 0.3203 0.2959 0.2477 0.2366 0.2265 0.1886 0.1903 0.2100 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.01694014 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399629.80291641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.17352012 PAW double counting = 62097.46406394 -60474.58930355 entropy T*S EENTRO = -0.01307238 eigenvalues EBANDS = -2481.02949630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.77787910 eV energy without entropy = -410.76480672 energy(sigma->0) = -410.77352164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17049 total energy-change (2. order) :-0.1790605E+01 (-0.8877969E-01) number of electron 674.0000015 magnetization 11.2846782 augmentation part 199.8830306 magnetization 6.9535362 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.067322 electrons x Angstroem Tr[quadrupol] -14404.051541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000133 eV added-field ion interaction 3.027215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59481E+00 rms(broyden)= 0.59478E+00 rms(prec ) = 0.61078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1420 11.1662 2.8727 2.8727 2.2477 1.5855 1.5855 0.9981 0.9981 0.7017 0.7017 0.6922 0.6922 0.6064 0.6064 0.3605 0.3605 0.3776 0.3776 0.1305 0.3047 0.2937 0.2475 0.2369 0.2263 0.1653 0.1902 0.1886 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.67926494 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399695.20633944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.34741001 PAW double counting = 61996.06714701 -60373.24625386 entropy T*S EENTRO = -0.02153158 eigenvalues EBANDS = -2381.19056651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.56848408 eV energy without entropy = -412.54695250 energy(sigma->0) = -412.56130689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16544 total energy-change (2. order) :-0.2012539E+01 (-0.4965143E-01) number of electron 674.0000015 magnetization 4.5640464 augmentation part 199.8150407 magnetization 2.8243751 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.278841 electrons x Angstroem Tr[quadrupol] -14409.241751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002275 eV added-field ion interaction -7.546636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50077E+00 rms(broyden)= 0.50075E+00 rms(prec ) = 0.54939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1906 13.2295 2.9160 2.9160 2.2323 1.6274 1.6274 0.9966 0.9966 0.7026 0.7026 0.6966 0.6966 0.5940 0.5940 0.3605 0.3605 0.3927 0.3712 0.3712 0.1305 0.2982 0.2719 0.2464 0.2364 0.2265 0.1653 0.1902 0.1889 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.10327167 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399767.34894499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.45664017 PAW double counting = 61933.18501088 -60310.42819494 entropy T*S EENTRO = 0.01324955 eigenvalues EBANDS = -2298.56444109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58102341 eV energy without entropy = -414.59427296 energy(sigma->0) = -414.58543992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15557 total energy-change (2. order) :-0.8780539E+00 (-0.2034887E-01) number of electron 674.0000015 magnetization 3.1850157 augmentation part 199.8231064 magnetization 2.4344820 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.518075 electrons x Angstroem Tr[quadrupol] -14412.641256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007852 eV added-field ion interaction -10.929859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42727E+00 rms(broyden)= 0.42726E+00 rms(prec ) = 0.51367E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1833 13.9564 2.8501 2.8501 2.2038 1.6513 1.6513 0.9902 0.9902 0.7039 0.7039 0.7166 0.7166 0.5818 0.5818 0.3609 0.3609 0.3844 0.3844 0.3923 0.1305 0.3061 0.3061 0.2847 0.2471 0.2367 0.2263 0.1653 0.1903 0.1886 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.71447114 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399808.03912735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59021193 PAW double counting = 61886.40455022 -60263.72203621 entropy T*S EENTRO = 0.00638554 eigenvalues EBANDS = -2254.41591794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45907733 eV energy without entropy = -415.46546287 energy(sigma->0) = -415.46120585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11956 total energy-change (2. order) : 0.5036083E-01 (-0.2070115E-02) number of electron 674.0000015 magnetization 3.6166105 augmentation part 199.8456205 magnetization 3.2211387 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.581814 electrons x Angstroem Tr[quadrupol] -14413.190255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009903 eV added-field ion interaction -12.274580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37757E+00 rms(broyden)= 0.37757E+00 rms(prec ) = 0.44510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1857 14.3095 2.8559 2.8559 2.1298 1.6752 1.6752 1.0605 1.0605 0.7048 0.7048 0.7534 0.7534 0.6077 0.6077 0.5515 0.5515 0.3605 0.3605 0.3961 0.3792 0.1305 0.3091 0.2927 0.2487 0.2371 0.2267 0.2295 0.1653 0.1903 0.1886 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.36769898 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399810.13827658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54969099 PAW double counting = 61889.46784188 -60266.97465942 entropy T*S EENTRO = 0.00668366 eigenvalues EBANDS = -2250.69008136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40871650 eV energy without entropy = -415.41540016 energy(sigma->0) = -415.41094439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.2596888E+00 (-0.1542985E-02) number of electron 674.0000015 magnetization 4.2822800 augmentation part 199.8815249 magnetization 3.8494916 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.570162 electrons x Angstroem Tr[quadrupol] -14412.820012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009511 eV added-field ion interaction -12.028749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33070E+00 rms(broyden)= 0.33070E+00 rms(prec ) = 0.38969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2480 16.1452 2.8898 2.8898 1.9339 1.9339 1.6891 1.3290 1.3290 0.8842 0.8842 0.7009 0.7009 0.5993 0.5993 0.5978 0.5978 0.3605 0.3605 0.4485 0.3937 0.3382 0.1305 0.3000 0.2776 0.2476 0.2368 0.2264 0.1653 0.1885 0.1902 0.1895 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.61392299 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399798.08136538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.18984057 PAW double counting = 61922.62481592 -60300.48829217 entropy T*S EENTRO = 0.00495940 eigenvalues EBANDS = -2262.53467193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66840526 eV energy without entropy = -415.67336466 energy(sigma->0) = -415.67005839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13675 total energy-change (2. order) :-0.5239208E+00 (-0.5440967E-02) number of electron 674.0000015 magnetization 2.9280215 augmentation part 199.9565937 magnetization 2.3865400 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.523837 electrons x Angstroem Tr[quadrupol] -14411.368009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008028 eV added-field ion interaction -28.243759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28824E+00 rms(broyden)= 0.28824E+00 rms(prec ) = 0.34846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2982 18.3838 2.7447 2.7447 2.2929 2.2929 1.3536 1.3536 1.3353 0.9731 0.9731 0.7008 0.7008 0.5991 0.5991 0.5638 0.5638 0.5372 0.3605 0.3605 0.4323 0.3717 0.1305 0.3069 0.2938 0.2568 0.2484 0.2368 0.2264 0.1903 0.1886 0.1866 0.1653 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.40039532 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399771.86394722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.45836168 PAW double counting = 61988.12369912 -60366.71878136 entropy T*S EENTRO = 0.00516834 eigenvalues EBANDS = -2271.59960728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19232606 eV energy without entropy = -416.19749440 energy(sigma->0) = -416.19404884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12400 total energy-change (2. order) :-0.1631718E+00 (-0.2791706E-02) number of electron 674.0000015 magnetization 1.9695227 augmentation part 200.0099342 magnetization 1.6739943 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.533332 electrons x Angstroem Tr[quadrupol] -14410.981738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008322 eV added-field ion interaction -38.303321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22889E+00 rms(broyden)= 0.22889E+00 rms(prec ) = 0.28593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 20.2009 2.6265 2.6265 2.4223 2.4223 1.4169 1.4169 1.3464 1.0779 1.0779 0.7019 0.7019 0.6675 0.6675 0.5660 0.5660 0.5976 0.5188 0.3605 0.3605 0.3713 0.3593 0.1305 0.3034 0.2911 0.2264 0.2368 0.2485 0.2485 0.1903 0.1886 0.1862 0.1653 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.34053966 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399760.71810623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11206565 PAW double counting = 61998.15657642 -60377.10783146 entropy T*S EENTRO = 0.00420294 eigenvalues EBANDS = -2272.14533017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35549784 eV energy without entropy = -416.35970078 energy(sigma->0) = -416.35689882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11380 total energy-change (2. order) :-0.1723667E+00 (-0.1471620E-02) number of electron 674.0000015 magnetization 1.7380822 augmentation part 200.0472989 magnetization 1.6009959 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.538746 electrons x Angstroem Tr[quadrupol] -14411.219423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008491 eV added-field ion interaction -25.832742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17570E+00 rms(broyden)= 0.17570E+00 rms(prec ) = 0.21270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 20.9038 2.5687 2.5687 2.4522 2.4522 1.5031 1.5031 1.4540 1.1042 1.1042 0.7021 0.7021 0.6970 0.6970 0.5596 0.5596 0.5630 0.5630 0.3605 0.3605 0.3742 0.3742 0.1305 0.3204 0.2995 0.2803 0.2264 0.2369 0.2480 0.2441 0.1903 0.1886 0.1860 0.1653 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.81094881 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399743.49890651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78974709 PAW double counting = 61994.91258336 -60373.98422894 entropy T*S EENTRO = 0.00370851 eigenvalues EBANDS = -2301.56410221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52786454 eV energy without entropy = -416.53157305 energy(sigma->0) = -416.52910071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10730 total energy-change (2. order) :-0.1994958E+00 (-0.7403780E-03) number of electron 674.0000015 magnetization 1.6628284 augmentation part 200.0671228 magnetization 1.5563035 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.484471 electrons x Angstroem Tr[quadrupol] -14410.296818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006867 eV added-field ion interaction -30.457710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15926E+00 rms(broyden)= 0.15926E+00 rms(prec ) = 0.19975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3396 21.2881 2.5305 2.5305 2.5108 2.5108 1.6051 1.4949 1.4949 1.1068 1.1068 0.7020 0.7020 0.7706 0.7706 0.5717 0.5717 0.5540 0.5540 0.5098 0.3605 0.3605 0.3955 0.3688 0.1305 0.3084 0.2933 0.2699 0.2477 0.2264 0.2367 0.2385 0.1903 0.1886 0.1859 0.1653 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.18760544 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399725.28625264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.50560046 PAW double counting = 61995.66975245 -60374.76268770 entropy T*S EENTRO = 0.00301096 eigenvalues EBANDS = -2315.04677462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72736030 eV energy without entropy = -416.73037125 energy(sigma->0) = -416.72836395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10631 total energy-change (2. order) :-0.8030034E-01 (-0.4770435E-03) number of electron 674.0000015 magnetization 1.5367487 augmentation part 200.0822154 magnetization 1.4354066 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.434212 electrons x Angstroem Tr[quadrupol] -14409.528910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005516 eV added-field ion interaction -29.889098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15519E+00 rms(broyden)= 0.15519E+00 rms(prec ) = 0.19613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3351 21.6116 2.5142 2.5142 2.6079 2.6079 1.8197 1.4206 1.4206 1.1205 1.1205 0.8807 0.8807 0.7013 0.7013 0.5888 0.5888 0.5826 0.5826 0.5265 0.3605 0.3605 0.4099 0.3722 0.1305 0.3196 0.2968 0.2872 0.2475 0.2475 0.2368 0.2264 0.2114 0.1903 0.1886 0.1858 0.1653 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.75756826 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399707.59333753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37139014 PAW double counting = 61996.72705997 -60375.80420049 entropy T*S EENTRO = 0.00327195 eigenvalues EBANDS = -2333.27179828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80766064 eV energy without entropy = -416.81093260 energy(sigma->0) = -416.80875129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11258 total energy-change (2. order) :-0.5401203E-01 (-0.6164337E-03) number of electron 674.0000015 magnetization 1.3472437 augmentation part 200.1006238 magnetization 1.2546481 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.385590 electrons x Angstroem Tr[quadrupol] -14409.113769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004350 eV added-field ion interaction -17.338508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12910E+00 rms(broyden)= 0.12910E+00 rms(prec ) = 0.15958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3462 21.9680 2.8201 2.8201 2.5141 2.5141 2.1322 1.4086 1.4086 1.0860 1.0860 1.0424 1.0424 0.7013 0.7013 0.6171 0.6171 0.5860 0.5860 0.5190 0.5123 0.3605 0.3605 0.3711 0.3614 0.1305 0.3059 0.2929 0.2672 0.2475 0.2264 0.2368 0.2382 0.1903 0.1886 0.1859 0.1653 0.1725 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.30932497 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399684.16188168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24342421 PAW double counting = 61997.52639682 -60376.58692562 entropy T*S EENTRO = 0.00260468 eigenvalues EBANDS = -2369.19700140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86167267 eV energy without entropy = -416.86427735 energy(sigma->0) = -416.86254089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12406 total energy-change (2. order) :-0.1611582E+00 (-0.1275780E-02) number of electron 674.0000015 magnetization 1.5585011 augmentation part 200.1298393 magnetization 1.4674551 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.277644 electrons x Angstroem Tr[quadrupol] -14407.634448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002255 eV added-field ion interaction -9.999434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97084E-01 rms(broyden)= 0.97081E-01 rms(prec ) = 0.12042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 21.9623 2.9845 2.9845 2.5154 2.5154 2.3991 1.4154 1.4154 1.1631 1.1631 1.0908 1.0908 0.7015 0.7015 0.6310 0.6310 0.5847 0.5847 0.5770 0.5770 0.3605 0.3605 0.3828 0.3828 0.3531 0.1305 0.3040 0.2900 0.2653 0.2479 0.2264 0.2373 0.2378 0.1903 0.1886 0.1859 0.1653 0.1725 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.65049299 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399643.93302057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96352936 PAW double counting = 62001.46410518 -60380.52225157 entropy T*S EENTRO = 0.00282700 eigenvalues EBANDS = -2416.65089862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02283087 eV energy without entropy = -417.02565787 energy(sigma->0) = -417.02377321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12432 total energy-change (2. order) :-0.1564223E+00 (-0.1217497E-02) number of electron 674.0000015 magnetization 1.5247512 augmentation part 200.1545938 magnetization 1.3399219 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.152327 electrons x Angstroem Tr[quadrupol] -14405.773340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000679 eV added-field ion interaction -5.940581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79186E-01 rms(broyden)= 0.79183E-01 rms(prec ) = 0.10039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 21.9360 3.0629 3.0629 2.7700 2.5126 2.5126 1.4828 1.3511 1.2752 1.2752 1.1124 1.1124 0.7015 0.7015 0.6708 0.6708 0.6413 0.6413 0.5833 0.5833 0.4832 0.3605 0.3605 0.3857 0.3617 0.1305 0.3246 0.3023 0.2918 0.2645 0.2480 0.2264 0.2369 0.2369 0.1903 0.1886 0.1859 0.1653 0.1725 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.71092226 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399601.99630525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69752129 PAW double counting = 62017.01878612 -60396.15399234 entropy T*S EENTRO = 0.00244004 eigenvalues EBANDS = -2462.46101061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17925316 eV energy without entropy = -417.18169320 energy(sigma->0) = -417.18006651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11930 total energy-change (2. order) :-0.7124942E-01 (-0.8541802E-03) number of electron 674.0000015 magnetization 0.8487522 augmentation part 200.1728502 magnetization 0.6194964 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.050545 electrons x Angstroem Tr[quadrupol] -14404.186226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -1.820396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67686E-01 rms(broyden)= 0.67683E-01 rms(prec ) = 0.85346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3661 22.1707 4.3745 2.5226 2.5226 2.6825 2.6825 1.9576 1.2634 1.2634 1.2606 1.1273 1.1273 0.7014 0.7014 0.7798 0.7798 0.6355 0.6355 0.5831 0.5831 0.5101 0.3605 0.3605 0.3981 0.1305 0.3678 0.3512 0.3111 0.2937 0.2937 0.2608 0.2483 0.2264 0.2373 0.2373 0.1903 0.1886 0.1859 0.1653 0.1725 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.83171153 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399566.55712764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54158327 PAW double counting = 62030.98955322 -60410.20586698 entropy T*S EENTRO = 0.00219548 eigenvalues EBANDS = -2501.85493680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25050258 eV energy without entropy = -417.25269806 energy(sigma->0) = -417.25123441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11907 total energy-change (2. order) :-0.6858228E-01 (-0.8651565E-03) number of electron 674.0000015 magnetization 0.1716417 augmentation part 200.1938816 magnetization 0.0409337 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.032220 electrons x Angstroem Tr[quadrupol] -14402.612451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 0.968147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42443E-01 rms(broyden)= 0.42439E-01 rms(prec ) = 0.49239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3921 22.5958 5.7109 2.5347 2.5347 2.4673 2.4673 2.4319 1.3184 1.3184 1.2538 1.0592 1.0592 0.9464 0.7014 0.7014 0.7620 0.6441 0.6441 0.5837 0.5837 0.5284 0.5284 0.3605 0.3605 0.3897 0.3526 0.3526 0.1305 0.3036 0.2921 0.2726 0.2597 0.2481 0.2264 0.2369 0.2369 0.1903 0.1886 0.1859 0.1653 0.1725 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.62029854 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399530.94831571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38175014 PAW double counting = 62040.22605933 -60419.52618191 entropy T*S EENTRO = 0.00179471 eigenvalues EBANDS = -2540.07687531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31908487 eV energy without entropy = -417.32087958 energy(sigma->0) = -417.31968310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11102 total energy-change (2. order) :-0.4082291E-01 (-0.4270253E-03) number of electron 674.0000015 magnetization -0.1335422 augmentation part 200.2050305 magnetization -0.1267144 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.064715 electrons x Angstroem Tr[quadrupol] -14401.775181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction 1.751458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41937E-01 rms(broyden)= 0.41935E-01 rms(prec ) = 0.43398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3927 22.6950 6.3775 2.5363 2.5363 2.6266 2.4622 2.4622 1.3549 1.3549 1.1139 1.1139 1.0151 1.0151 0.7015 0.7015 0.6891 0.6891 0.5861 0.5861 0.6288 0.6288 0.5510 0.3605 0.3605 0.4024 0.3725 0.3725 0.1305 0.3324 0.3023 0.2893 0.2664 0.2264 0.2489 0.2502 0.2372 0.2372 0.1886 0.1903 0.1859 0.1653 0.1725 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.40351806 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399512.06885177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29520377 PAW double counting = 62043.57551593 -60422.92338834 entropy T*S EENTRO = 0.00162876 eigenvalues EBANDS = -2559.64591953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35990777 eV energy without entropy = -417.36153654 energy(sigma->0) = -417.36045070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10708 total energy-change (2. order) :-0.2944720E-01 (-0.1959865E-03) number of electron 674.0000015 magnetization -0.1146890 augmentation part 200.2076619 magnetization -0.0335365 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.082451 electrons x Angstroem Tr[quadrupol] -14401.277329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000199 eV added-field ion interaction 2.231493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40888E-01 rms(broyden)= 0.40888E-01 rms(prec ) = 0.42083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 22.6187 6.9844 2.5337 2.5337 2.8354 2.5775 2.5775 1.4583 1.4583 1.0839 1.0839 1.0240 1.0240 1.0053 1.0053 0.7015 0.7015 0.6320 0.6320 0.5839 0.5839 0.5677 0.5677 0.3605 0.3605 0.4024 0.3674 0.3674 0.1305 0.3136 0.3018 0.2922 0.2652 0.2264 0.2474 0.2474 0.2371 0.2371 0.1903 0.1886 0.1859 0.1653 0.1725 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.88347630 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399501.89899361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25018526 PAW double counting = 62047.95313389 -60427.34117571 entropy T*S EENTRO = 0.00172403 eigenvalues EBANDS = -2570.24009048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38935498 eV energy without entropy = -417.39107901 energy(sigma->0) = -417.38992965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11495 total energy-change (2. order) :-0.8989474E-01 (-0.3821299E-03) number of electron 674.0000015 magnetization -0.3223256 augmentation part 200.2041267 magnetization -0.2310051 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.090750 electrons x Angstroem Tr[quadrupol] -14400.832870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000241 eV added-field ion interaction 2.726847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30451E-01 rms(broyden)= 0.30450E-01 rms(prec ) = 0.32192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4219 23.0235 6.3632 2.4527 2.4527 2.8461 2.3679 1.4943 1.4943 1.1915 1.0408 1.0408 0.9377 0.8111 0.8111 0.6294 0.6294 0.5317 0.5317 0.5317 0.5317 0.4224 0.3607 0.3607 0.3407 0.3407 0.1514 0.1514 0.3108 0.3022 0.2860 0.1673 0.1729 0.1927 0.1861 0.1893 0.2653 0.2317 0.2366 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.37878805 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399494.73264658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16565483 PAW double counting = 62051.87560155 -60431.29538732 entropy T*S EENTRO = 0.00178741 eigenvalues EBANDS = -2577.87543301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47924972 eV energy without entropy = -417.48103713 energy(sigma->0) = -417.47984552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11811 total energy-change (2. order) :-0.3377729E-01 (-0.3478419E-03) number of electron 674.0000015 magnetization -0.2068771 augmentation part 200.1898316 magnetization -0.0652514 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.046492 electrons x Angstroem Tr[quadrupol] -14401.265579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction 1.535700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29279E-01 rms(broyden)= 0.29278E-01 rms(prec ) = 0.32977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4296 22.7950 7.6013 2.8420 2.4235 2.4235 2.0818 1.7765 1.3886 1.3886 1.0193 1.0193 0.9589 0.9589 0.8045 0.7007 0.7007 0.5552 0.5552 0.5570 0.5570 0.4288 0.3740 0.3740 0.3488 0.3488 0.1429 0.1531 0.3250 0.3056 0.2871 0.2871 0.1674 0.1728 0.1862 0.1922 0.1893 0.2643 0.2317 0.2366 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.18781898 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399506.32842194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17424181 PAW double counting = 62039.75751303 -60419.09349914 entropy T*S EENTRO = 0.00204409 eigenvalues EBANDS = -2565.21510918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51302701 eV energy without entropy = -417.51507110 energy(sigma->0) = -417.51370837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11086 total energy-change (2. order) :-0.4041810E-01 (-0.1621212E-03) number of electron 674.0000015 magnetization -0.0514518 augmentation part 200.1841827 magnetization 0.0506310 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.049263 electrons x Angstroem Tr[quadrupol] -14401.023805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction 1.774233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19091E-01 rms(broyden)= 0.19090E-01 rms(prec ) = 0.19721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 22.5506 8.5686 2.4336 2.4336 2.8117 2.0067 2.0067 1.3742 1.3742 1.1436 1.1436 1.0178 1.0178 0.8044 0.6951 0.6951 0.5612 0.5612 0.5677 0.5677 0.4475 0.4475 0.3945 0.3623 0.3623 0.1641 0.1641 0.3267 0.1673 0.1735 0.1943 0.1865 0.1891 0.3030 0.3030 0.2881 0.2643 0.2643 0.2319 0.2363 0.2474 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.42634477 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399502.60643274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14447725 PAW double counting = 62037.98554821 -60417.28109970 entropy T*S EENTRO = 0.00183879 eigenvalues EBANDS = -2569.22650705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55344511 eV energy without entropy = -417.55528391 energy(sigma->0) = -417.55405804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.2683187E-01 (-0.1164029E-03) number of electron 674.0000015 magnetization -0.0937131 augmentation part 200.1793784 magnetization -0.0413733 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.047042 electrons x Angstroem Tr[quadrupol] -14400.891792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 1.694212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12582E-01 rms(broyden)= 0.12582E-01 rms(prec ) = 0.14015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 22.6027 9.0130 2.4282 2.4282 2.8132 2.0804 2.0804 1.4545 1.4545 1.2917 1.0229 1.0229 0.9454 0.9454 0.5809 0.5809 0.6690 0.6690 0.6203 0.6203 0.4644 0.4644 0.4133 0.3625 0.3625 0.3627 0.3177 0.2992 0.2992 0.1762 0.1762 0.1673 0.1752 0.1880 0.1880 0.2012 0.2764 0.2646 0.2593 0.2340 0.2340 0.2444 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.34632942 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399500.89110263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12413035 PAW double counting = 62036.81753297 -60416.08245360 entropy T*S EENTRO = 0.00167718 eigenvalues EBANDS = -2570.89877602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58027698 eV energy without entropy = -417.58195416 energy(sigma->0) = -417.58083604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.2785943E-01 (-0.5699569E-04) number of electron 674.0000015 magnetization -0.1383156 augmentation part 200.1803143 magnetization -0.0895974 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.040197 electrons x Angstroem Tr[quadrupol] -14400.872570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction 1.567623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11568E-01 rms(broyden)= 0.11567E-01 rms(prec ) = 0.13016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4584 22.5611 9.8582 2.4266 2.4266 2.8526 2.3754 2.3754 1.5253 1.5253 1.1782 1.1782 1.0207 1.0207 0.8635 0.8635 0.6796 0.6796 0.5481 0.5481 0.6667 0.5460 0.5460 0.5051 0.3927 0.3600 0.3600 0.3570 0.1636 0.1636 0.3092 0.3031 0.3031 0.1672 0.1735 0.1933 0.1863 0.1892 0.2798 0.2719 0.2646 0.2317 0.2368 0.2469 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.21975836 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399500.52695993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09266631 PAW double counting = 62035.08436355 -60414.34215847 entropy T*S EENTRO = 0.00172866 eigenvalues EBANDS = -2571.13992024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60813641 eV energy without entropy = -417.60986507 energy(sigma->0) = -417.60871263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11373 total energy-change (2. order) :-0.4302314E-01 (-0.6489971E-04) number of electron 674.0000015 magnetization -0.1767176 augmentation part 200.1808796 magnetization -0.1271061 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.028560 electrons x Angstroem Tr[quadrupol] -14400.869146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 1.199010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13237E-01 rms(broyden)= 0.13237E-01 rms(prec ) = 0.16078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 18.8001 7.6986 2.4969 2.4969 2.6506 2.1703 2.1703 1.2570 1.2570 1.2378 0.8788 0.8788 0.8967 0.7179 0.7179 0.5886 0.5886 0.6238 0.5961 0.5961 0.4222 0.1262 0.3999 0.3725 0.3725 0.1639 0.1688 0.1745 0.1873 0.1902 0.2101 0.3333 0.3076 0.2962 0.2962 0.2695 0.2640 0.2378 0.2468 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.85116827 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399500.98771425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04918223 PAW double counting = 62033.76985224 -60413.02833325 entropy T*S EENTRO = 0.00170169 eigenvalues EBANDS = -2570.30940183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65115956 eV energy without entropy = -417.65286124 energy(sigma->0) = -417.65172678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10608 total energy-change (2. order) :-0.2178649E-01 (-0.2009549E-04) number of electron 674.0000015 magnetization -0.1534647 augmentation part 200.1816903 magnetization -0.0965644 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.027739 electrons x Angstroem Tr[quadrupol] -14400.900146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 2.074964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11302E-01 rms(broyden)= 0.11302E-01 rms(prec ) = 0.11885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 18.5839 8.4614 2.4988 2.4988 2.6523 2.2239 2.2239 1.2894 1.2894 1.2862 0.8868 0.8868 0.9083 0.7307 0.7307 0.6239 0.6239 0.5949 0.5949 0.5957 0.1073 0.4269 0.4269 0.3934 0.3790 0.3463 0.1684 0.1641 0.1740 0.1875 0.1903 0.2095 0.3249 0.2976 0.2976 0.2915 0.2697 0.2638 0.2377 0.2470 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.72712362 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399501.50499574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02648331 PAW double counting = 62035.26740756 -60414.54847786 entropy T*S EENTRO = 0.00184856 eigenvalues EBANDS = -2570.64472084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67294604 eV energy without entropy = -417.67479460 energy(sigma->0) = -417.67356223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9877 total energy-change (2. order) :-0.1987133E-01 (-0.1374300E-04) number of electron 674.0000015 magnetization -0.0705027 augmentation part 200.1810681 magnetization -0.0225674 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.021469 electrons x Angstroem Tr[quadrupol] -14400.921325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 1.926177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96586E-02 rms(broyden)= 0.96585E-02 rms(prec ) = 0.10675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 18.4989 9.0370 2.5133 2.5133 2.6591 2.3350 2.3350 1.4570 1.2328 1.2328 0.8902 0.8902 0.9084 0.7862 0.7862 0.6917 0.6917 0.5895 0.5895 0.5856 0.5856 0.4378 0.1101 0.3989 0.3809 0.3672 0.1635 0.1683 0.1739 0.1870 0.1901 0.2047 0.3336 0.3179 0.2989 0.2926 0.2378 0.2726 0.2634 0.2634 0.2449 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.57834608 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399502.30293334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00921950 PAW double counting = 62035.91134886 -60415.19756888 entropy T*S EENTRO = 0.00171779 eigenvalues EBANDS = -2569.69533273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69281737 eV energy without entropy = -417.69453516 energy(sigma->0) = -417.69338997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11514 total energy-change (2. order) :-0.2045420E-01 (-0.2748223E-04) number of electron 674.0000015 magnetization -0.0184434 augmentation part 200.1807104 magnetization 0.0074782 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.007970 electrons x Angstroem Tr[quadrupol] -14400.957827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.596199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78548E-02 rms(broyden)= 0.78544E-02 rms(prec ) = 0.10850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 18.3676 9.6664 2.5269 2.5269 2.6006 2.6006 2.5633 1.6419 1.1546 1.1546 1.1011 1.1011 0.8821 0.8821 0.7259 0.7259 0.5912 0.5912 0.6205 0.6205 0.5801 0.5801 0.4376 0.1135 0.3992 0.3715 0.3654 0.1632 0.1681 0.1737 0.1983 0.1904 0.1871 0.3306 0.3087 0.2954 0.2954 0.2710 0.2642 0.2382 0.2445 0.2477 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24837938 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399504.16503198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99204330 PAW double counting = 62035.93305056 -60415.22304764 entropy T*S EENTRO = 0.00174925 eigenvalues EBANDS = -2566.50279977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71327157 eV energy without entropy = -417.71502081 energy(sigma->0) = -417.71385465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9981 total energy-change (2. order) :-0.5055258E-02 (-0.1107480E-04) number of electron 674.0000015 magnetization 0.0048284 augmentation part 200.1806136 magnetization 0.0174496 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.001685 electrons x Angstroem Tr[quadrupol] -14401.010807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.141135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36110E-02 rms(broyden)= 0.36106E-02 rms(prec ) = 0.46277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 18.1015 10.9664 3.1265 2.4844 2.4844 2.6712 2.3652 1.7388 1.2417 1.2417 1.1426 1.1426 0.8874 0.8874 0.7673 0.7673 0.5867 0.5867 0.6410 0.6410 0.5852 0.5852 0.0860 0.4577 0.4048 0.3759 0.3759 0.3420 0.1653 0.1682 0.1735 0.1977 0.1903 0.1869 0.3140 0.3084 0.2952 0.2952 0.2706 0.2644 0.2379 0.2423 0.2474 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79331690 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399505.60769628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98900214 PAW double counting = 62035.66900614 -60414.95748265 entropy T*S EENTRO = 0.00177107 eigenvalues EBANDS = -2564.60862948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71832682 eV energy without entropy = -417.72009789 energy(sigma->0) = -417.71891718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8605 total energy-change (2. order) :-0.1590022E-02 (-0.5547975E-05) number of electron 674.0000015 magnetization 0.0271079 augmentation part 200.1804278 magnetization 0.0317669 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.001932 electrons x Angstroem Tr[quadrupol] -14401.059254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.173383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30762E-02 rms(broyden)= 0.30758E-02 rms(prec ) = 0.36050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 11.9344 11.9344 2.9897 2.6785 1.7816 1.7816 1.8074 1.4526 1.4526 0.8554 0.8554 1.0270 1.0270 0.7710 0.0366 0.6988 0.5967 0.5967 0.5760 0.5576 0.5576 0.4058 0.3744 0.3744 0.3503 0.1654 0.1684 0.1735 0.1904 0.1869 0.3309 0.2214 0.3069 0.2959 0.2409 0.2498 0.2452 0.2769 0.2635 0.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47879886 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399506.76031798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98913150 PAW double counting = 62035.08620050 -60414.36945677 entropy T*S EENTRO = 0.00176949 eigenvalues EBANDS = -2563.14842779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71991685 eV energy without entropy = -417.72168634 energy(sigma->0) = -417.72050668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6653 total energy-change (2. order) : 0.2295553E-03 (-0.1532635E-05) number of electron 674.0000015 magnetization 0.0057662 augmentation part 200.1800202 magnetization 0.0039412 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.002128 electrons x Angstroem Tr[quadrupol] -14401.070108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.203636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21566E-02 rms(broyden)= 0.21564E-02 rms(prec ) = 0.23805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 11.9831 11.9831 3.4585 2.6315 1.8288 1.8288 1.8515 1.5036 1.5036 0.8980 0.8980 1.0160 1.0160 0.7814 0.7526 0.7526 0.6412 0.6412 0.5336 0.5336 0.5157 0.0585 0.4016 0.4016 0.3661 0.3605 0.1639 0.1676 0.1731 0.1905 0.1866 0.3201 0.3004 0.3004 0.2220 0.2721 0.2656 0.2563 0.2409 0.2491 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44854595 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399507.08965999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99060946 PAW double counting = 62035.01174492 -60414.29191510 entropy T*S EENTRO = 0.00175945 eigenvalues EBANDS = -2562.79315734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71968729 eV energy without entropy = -417.72144674 energy(sigma->0) = -417.72027377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7010 total energy-change (2. order) :-0.8625659E-03 (-0.1777376E-05) number of electron 674.0000015 magnetization 0.0002553 augmentation part 200.1803715 magnetization 0.0017182 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.006693 electrons x Angstroem Tr[quadrupol] -14401.105048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.400794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26069E-02 rms(broyden)= 0.26066E-02 rms(prec ) = 0.35950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2806 12.0773 12.0773 3.5158 2.6608 1.8153 1.8153 1.9015 1.6059 1.6059 0.9139 0.9139 0.9714 0.9714 0.8673 0.8673 0.7823 0.5756 0.5756 0.6329 0.6329 0.5139 0.0609 0.4024 0.4024 0.3666 0.3666 0.1635 0.1675 0.1732 0.1907 0.1866 0.3419 0.3202 0.3002 0.3002 0.2220 0.2712 0.2655 0.2404 0.2501 0.2535 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25138663 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399507.73050881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98978245 PAW double counting = 62034.68014278 -60413.95957394 entropy T*S EENTRO = 0.00174337 eigenvalues EBANDS = -2561.95590768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72054986 eV energy without entropy = -417.72229323 energy(sigma->0) = -417.72113098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6664 total energy-change (2. order) :-0.6596798E-03 (-0.9178369E-06) number of electron 674.0000015 magnetization 0.0079099 augmentation part 200.1802549 magnetization 0.0101300 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.007943 electrons x Angstroem Tr[quadrupol] -14401.129863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.357170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15070E-02 rms(broyden)= 0.15068E-02 rms(prec ) = 0.20199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2850 12.1253 12.1253 3.6235 2.6190 1.8771 1.8771 2.0069 1.8239 1.8239 0.9424 0.9424 1.0139 0.9214 0.9214 0.9086 0.7819 0.6004 0.6004 0.6814 0.5955 0.0650 0.4989 0.4989 0.4019 0.4019 0.3679 0.3583 0.1631 0.1675 0.1731 0.1906 0.1866 0.3192 0.3057 0.3001 0.3001 0.2215 0.2705 0.2653 0.2404 0.2502 0.2502 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29501048 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399508.16994680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98985319 PAW double counting = 62034.70866456 -60413.98749153 entropy T*S EENTRO = 0.00175317 eigenvalues EBANDS = -2561.56143795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72120954 eV energy without entropy = -417.72296270 energy(sigma->0) = -417.72179393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6533 total energy-change (2. order) :-0.3655817E-03 (-0.6885990E-06) number of electron 674.0000015 magnetization 0.0051364 augmentation part 200.1799444 magnetization 0.0051213 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.008694 electrons x Angstroem Tr[quadrupol] -14401.151392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.365014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87018E-03 rms(broyden)= 0.86978E-03 rms(prec ) = 0.96788E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2905 12.2483 12.2483 4.0910 2.4846 2.4846 1.8954 1.8954 1.8709 1.6602 0.9398 0.9398 1.0834 0.9631 0.9631 0.8840 0.7823 0.7153 0.6199 0.6199 0.5458 0.5314 0.5314 0.0634 0.4219 0.4069 0.3693 0.3634 0.3521 0.1631 0.1675 0.1729 0.1911 0.1865 0.3204 0.3004 0.3004 0.2215 0.2693 0.2655 0.2638 0.2403 0.2506 0.2452 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28716569 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399508.65769693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99088063 PAW double counting = 62034.89146137 -60414.16976976 entropy T*S EENTRO = 0.00175779 eigenvalues EBANDS = -2561.06775925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72157512 eV energy without entropy = -417.72333290 energy(sigma->0) = -417.72216105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5480 total energy-change (2. order) :-0.3442918E-03 (-0.5319599E-06) number of electron 674.0000015 magnetization -0.0088538 augmentation part 200.1798744 magnetization -0.0089611 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.010149 electrons x Angstroem Tr[quadrupol] -14401.174912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.456353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46440E-03 rms(broyden)= 0.46375E-03 rms(prec ) = 0.52960E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2101 9.7321 9.7321 4.6234 2.2683 2.2683 2.0842 1.5493 1.0340 1.0340 1.2201 1.0086 1.0086 0.6809 0.6809 0.8361 0.7615 0.6975 0.6529 0.0595 0.5414 0.5414 0.5485 0.1634 0.1668 0.1723 0.1863 0.3883 0.3801 0.3667 0.3592 0.3210 0.3026 0.2930 0.2199 0.2721 0.2697 0.2513 0.2399 0.2459 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19582643 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399509.20183274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99166369 PAW double counting = 62034.99628281 -60414.27491715 entropy T*S EENTRO = 0.00175229 eigenvalues EBANDS = -2560.43308008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72191941 eV energy without entropy = -417.72367170 energy(sigma->0) = -417.72250351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5885 total energy-change (2. order) :-0.1976120E-03 (-0.2421748E-06) number of electron 674.0000015 magnetization -0.0038650 augmentation part 200.1801023 magnetization -0.0013094 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.011150 electrons x Angstroem Tr[quadrupol] -14401.186945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.534655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84031E-03 rms(broyden)= 0.83995E-03 rms(prec ) = 0.10605E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2029 9.7854 9.7854 4.7425 2.3151 2.3151 2.1171 1.5759 1.0294 1.0294 1.2261 1.0166 1.0166 0.6906 0.6906 0.8449 0.8032 0.6911 0.6748 0.5690 0.5690 0.5491 0.0605 0.4127 0.4002 0.3672 0.3609 0.1636 0.1668 0.1721 0.1864 0.3326 0.3215 0.3020 0.2926 0.2198 0.2704 0.2704 0.2399 0.2513 0.2445 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11752403 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399509.45314231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99146269 PAW double counting = 62034.87988704 -60414.15912198 entropy T*S EENTRO = 0.00175612 eigenvalues EBANDS = -2560.10286795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72211702 eV energy without entropy = -417.72387314 energy(sigma->0) = -417.72270239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3454 total energy-change (2. order) :-0.7909317E-04 (-0.8805276E-07) number of electron 674.0000015 magnetization -0.0047185 augmentation part 200.1800064 magnetization -0.0034638 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.011575 electrons x Angstroem Tr[quadrupol] -14401.192352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.589558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69177E-03 rms(broyden)= 0.69136E-03 rms(prec ) = 0.94228E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2090 9.9605 9.9605 4.7809 2.4583 2.4583 2.0720 1.6711 1.0567 1.0567 1.2675 1.0695 1.0695 0.8693 0.8693 0.6923 0.6923 0.7037 0.7037 0.5767 0.5767 0.0561 0.5487 0.4599 0.1642 0.1669 0.1723 0.1861 0.3975 0.3695 0.3695 0.3625 0.2197 0.3213 0.3042 0.3001 0.2856 0.2690 0.2776 0.2403 0.2515 0.2445 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06262022 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399509.63344593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99193426 PAW double counting = 62034.96199794 -60414.24143308 entropy T*S EENTRO = 0.00175242 eigenvalues EBANDS = -2559.86800729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72219612 eV energy without entropy = -417.72394854 energy(sigma->0) = -417.72278026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) :-0.1311199E-03 (-0.7941024E-07) number of electron 674.0000015 magnetization -0.0035226 augmentation part 200.1799955 magnetization -0.0021419 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.012109 electrons x Angstroem Tr[quadrupol] -14401.196631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.689006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69015E-03 rms(broyden)= 0.68973E-03 rms(prec ) = 0.95809E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2080 9.9504 9.9504 5.0971 2.4943 2.4943 2.2060 1.5569 1.4072 1.0448 1.0448 1.1126 1.1126 0.8766 0.8766 0.6955 0.6955 0.7267 0.7267 0.5952 0.5952 0.0565 0.5894 0.5597 0.3974 0.3974 0.1639 0.1668 0.1722 0.1862 0.3705 0.3617 0.2149 0.3351 0.3215 0.2996 0.2996 0.2759 0.2677 0.2677 0.2394 0.2511 0.2446 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.96317193 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399509.81216440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99215427 PAW double counting = 62034.98016549 -60414.26003134 entropy T*S EENTRO = 0.00175324 eigenvalues EBANDS = -2559.58976176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72232724 eV energy without entropy = -417.72408047 energy(sigma->0) = -417.72291165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3269 total energy-change (2. order) :-0.6218470E-04 (-0.5830075E-07) number of electron 674.0000015 magnetization -0.0018858 augmentation part 200.1799668 magnetization -0.0007992 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.012505 electrons x Angstroem Tr[quadrupol] -14401.203231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.748836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37709E-03 rms(broyden)= 0.37632E-03 rms(prec ) = 0.48837E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2109 9.9435 9.9435 5.4569 2.7271 2.2801 2.2801 1.6516 1.6516 1.0322 1.0322 1.2310 1.0135 0.9058 0.9058 0.7071 0.7071 0.8035 0.7110 0.6257 0.6257 0.5862 0.5862 0.0626 0.4362 0.3969 0.3803 0.3678 0.3624 0.1642 0.1671 0.1722 0.1862 0.1862 0.3213 0.3112 0.2951 0.2951 0.2735 0.2711 0.2552 0.2357 0.2404 0.2473 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.90334187 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399510.00386018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99249123 PAW double counting = 62034.98552482 -60414.26560348 entropy T*S EENTRO = 0.00175288 eigenvalues EBANDS = -2559.33842190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72238942 eV energy without entropy = -417.72414230 energy(sigma->0) = -417.72297371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3242 total energy-change (2. order) :-0.5261516E-04 (-0.5025343E-07) number of electron 674.0000015 magnetization 0.0005451 augmentation part 200.1799522 magnetization 0.0012362 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.012814 electrons x Angstroem Tr[quadrupol] -14401.204823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.843817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25175E-03 rms(broyden)= 0.25061E-03 rms(prec ) = 0.29839E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1235 10.2634 5.9901 3.4546 2.6246 2.6246 1.8974 1.8974 1.3885 1.3885 1.0453 1.0453 0.7707 0.7707 0.7953 0.7498 0.7151 0.7151 0.5941 0.0476 0.4683 0.4444 0.4444 0.3981 0.3718 0.1668 0.1706 0.1788 0.1886 0.3324 0.3288 0.2252 0.3168 0.3045 0.2947 0.2733 0.2733 0.2428 0.2441 0.2479 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.80836029 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399510.12571827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99274062 PAW double counting = 62034.98786451 -60414.26798476 entropy T*S EENTRO = 0.00175449 eigenvalues EBANDS = -2559.12184426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72244203 eV energy without entropy = -417.72419653 energy(sigma->0) = -417.72302687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3547 total energy-change (2. order) :-0.5622314E-04 (-0.6801435E-07) number of electron 674.0000015 magnetization 0.0004282 augmentation part 200.1799185 magnetization 0.0005856 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.012948 electrons x Angstroem Tr[quadrupol] -14401.205964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.891261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13486E-03 rms(broyden)= 0.13272E-03 rms(prec ) = 0.15152E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1422 10.4266 6.5279 3.5024 2.9772 2.4989 2.0801 1.8244 1.3866 1.3866 1.3131 1.0568 0.7686 0.7686 0.8648 0.7365 0.6883 0.6883 0.6569 0.5814 0.0487 0.4592 0.4592 0.4387 0.3694 0.3694 0.1666 0.1707 0.1707 0.1898 0.2031 0.3318 0.3166 0.3108 0.2956 0.2740 0.2740 0.2727 0.2470 0.2452 0.2426 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.76091638 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399510.20684285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99294224 PAW double counting = 62034.99491029 -60414.27495286 entropy T*S EENTRO = 0.00175599 eigenvalues EBANDS = -2558.99361279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72249826 eV energy without entropy = -417.72425425 energy(sigma->0) = -417.72308359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3248 total energy-change (2. order) :-0.4579392E-04 (-0.4136957E-07) number of electron 674.0000015 magnetization 0.0011315 augmentation part 200.1799310 magnetization 0.0013024 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.012243 electrons x Angstroem Tr[quadrupol] -14401.229386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.404407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68872E-03 rms(broyden)= 0.68827E-03 rms(prec ) = 0.10032E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 10.4724 7.3134 3.7390 2.9548 2.5172 2.0975 1.8135 1.4301 1.4301 1.3462 0.7514 0.7514 0.9520 0.9520 0.7680 0.7680 0.7376 0.6862 0.0191 0.5837 0.5264 0.4377 0.4377 0.4311 0.3672 0.3672 0.1666 0.1707 0.1707 0.1892 0.2018 0.3322 0.3138 0.3165 0.2959 0.2736 0.2736 0.2739 0.2390 0.2426 0.2447 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24777140 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399510.21982089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99292028 PAW double counting = 62034.97169847 -60414.25163830 entropy T*S EENTRO = 0.00175725 eigenvalues EBANDS = -2559.46761761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72254405 eV energy without entropy = -417.72430130 energy(sigma->0) = -417.72312980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2225 total energy-change (2. order) :-0.1103552E-05 (-0.2090922E-08) number of electron 674.0000015 magnetization 0.0011315 augmentation part 200.1799310 magnetization 0.0013024 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.012045 electrons x Angstroem Tr[quadrupol] -14401.239681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.182234 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46994385 Ewald energy TEWEN = 349621.05175203 -Hartree energ DENC = -399510.19944402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99290938 PAW double counting = 62034.97811108 -60414.25804785 entropy T*S EENTRO = 0.00175722 eigenvalues EBANDS = -2559.71016015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72254516 eV energy without entropy = -417.72430238 energy(sigma->0) = -417.72313090 -------------------------------------------------------------------------------------------------------- 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 -73.8831 2 -73.8823 3 -73.8849 4 -73.8781 5 -73.8754 6 -73.8605 7 -73.8784 8 -73.8750 9 -73.8626 10 -73.8756 11 -73.8783 12 -73.8778 13 -73.8618 14 -73.8752 15 -73.8755 16 -73.8562 17 -74.4026 18 -74.3955 19 -74.4070 20 -74.3946 21 -74.4009 22 -74.3953 23 -74.3972 24 -74.3700 25 -74.4004 26 -74.4046 27 -74.3936 28 -74.3745 29 -74.4148 30 -74.4089 31 -74.3699 32 -74.4100 33 -74.3930 34 -74.3847 35 -74.4047 36 -74.3919 37 -74.3873 38 -74.3938 39 -74.3937 40 -74.3871 41 -74.3877 42 -74.3979 43 -74.3939 44 -74.3924 45 -74.3895 46 -74.3967 47 -74.3912 48 -74.3837 49 -73.9328 50 -73.8588 51 -74.1990 52 -73.8670 53 -73.8602 54 -73.8837 55 -73.8568 56 -73.8986 57 -73.8618 58 -73.8630 59 -73.8793 60 -73.8923 61 -73.8929 62 -73.8754 63 -73.9000 64 -73.8920 65 -41.1026 66 -40.7600 67 -39.7841 68 -40.6943 69 -77.7086 70 -77.1326 71 -76.0131 72 -76.4897 73 -94.5362 E-fermi : -0.2173 XC(G=0): -5.1639 alpha+bet : -5.3841 Fermi 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1.00000 301 -0.7896 1.00000 302 -0.7817 1.00000 303 -0.7608 1.00000 304 -0.7566 1.00000 305 -0.7543 1.00000 306 -0.7513 1.00000 307 -0.7011 1.00000 308 -0.6981 1.00000 309 -0.6720 1.00000 310 -0.5626 1.00000 311 -0.5571 1.00000 312 -0.5530 1.00000 313 -0.5463 1.00000 314 -0.5448 1.00000 315 -0.4791 1.00000 316 -0.4461 1.00000 317 -0.4353 1.00000 318 -0.3788 1.00002 319 -0.3564 1.00030 320 -0.3545 1.00037 321 -0.3472 1.00074 322 -0.2492 0.93601 323 -0.2387 0.82692 324 -0.1960 0.17272 325 -0.1925 0.13136 326 -0.1788 0.01756 327 -0.1775 0.01064 328 -0.1763 0.00499 329 -0.1747 -0.00224 330 -0.1737 -0.00642 331 -0.1704 -0.01767 332 -0.1679 -0.02403 333 -0.1670 -0.02586 334 -0.1647 -0.02972 335 -0.1449 -0.02989 336 -0.1298 -0.01636 337 -0.1271 -0.01425 338 -0.1244 -0.01224 339 0.0254 -0.00000 340 0.0352 -0.00000 341 0.0426 -0.00000 342 0.0487 -0.00000 343 0.0534 -0.00000 344 0.0571 -0.00000 345 0.0598 -0.00000 346 0.0605 -0.00000 347 0.0753 -0.00000 348 0.0768 -0.00000 349 0.0813 -0.00000 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0.00000 402 4.4787 0.00000 403 4.5443 0.00000 404 4.7162 0.00000 405 5.0923 0.00000 406 5.2444 0.00000 407 5.2986 0.00000 408 5.3191 0.00000 409 5.3281 0.00000 410 5.3623 0.00000 411 5.3730 0.00000 412 5.4069 0.00000 413 5.4752 0.00000 414 5.5247 0.00000 415 5.6911 0.00000 416 5.7726 0.00000 417 5.8496 0.00000 418 5.8649 0.00000 419 5.8759 0.00000 420 5.9124 0.00000 421 5.9619 0.00000 422 6.0357 0.00000 423 6.1050 0.00000 424 6.2552 0.00000 425 6.3143 0.00000 426 6.3813 0.00000 427 6.3963 0.00000 428 6.4298 0.00000 429 6.4472 0.00000 430 6.5456 0.00000 431 6.6473 0.00000 432 6.7894 0.00000 433 6.8047 0.00000 434 6.8508 0.00000 435 6.8741 0.00000 436 6.9923 0.00000 437 7.0189 0.00000 438 7.0498 0.00000 439 7.1020 0.00000 440 7.1522 0.00000 441 7.1690 0.00000 442 7.1981 0.00000 443 7.2209 0.00000 444 7.2666 0.00000 445 7.3023 0.00000 446 7.3479 0.00000 447 7.4498 0.00000 448 7.4673 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.3648 1.00000 2 -22.2204 1.00000 3 -21.4589 1.00000 4 -20.6736 1.00000 5 -10.2676 1.00000 6 -9.8475 1.00000 7 -9.5962 1.00000 8 -9.5432 1.00000 9 -8.9160 1.00000 10 -8.3097 1.00000 11 -8.3038 1.00000 12 -8.2294 1.00000 13 -7.6038 1.00000 14 -7.4390 1.00000 15 -7.4151 1.00000 16 -7.3945 1.00000 17 -7.2861 1.00000 18 -7.1075 1.00000 19 -7.0924 1.00000 20 -7.0793 1.00000 21 -7.0709 1.00000 22 -7.0567 1.00000 23 -6.9187 1.00000 24 -6.8986 1.00000 25 -6.8464 1.00000 26 -6.8210 1.00000 27 -6.7408 1.00000 28 -6.7367 1.00000 29 -6.6944 1.00000 30 -6.6763 1.00000 31 -6.6719 1.00000 32 -6.5641 1.00000 33 -6.5571 1.00000 34 -6.5262 1.00000 35 -6.4619 1.00000 36 -6.4588 1.00000 37 -6.4393 1.00000 38 -6.4285 1.00000 39 -6.3520 1.00000 40 -6.3472 1.00000 41 -6.3389 1.00000 42 -6.3349 1.00000 43 -6.3143 1.00000 44 -6.3088 1.00000 45 -6.2060 1.00000 46 -6.1970 1.00000 47 -6.1814 1.00000 48 -6.1373 1.00000 49 -6.0947 1.00000 50 -6.0914 1.00000 51 -6.0392 1.00000 52 -6.0311 1.00000 53 -6.0067 1.00000 54 -5.9967 1.00000 55 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---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.64948 E6 (eV) : -19.8920 E8 (eV) : -17.7575 % E8 : 47.17 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385231.38735384500.79226************ -197.57347 305.35645 132.69432 Hartree395429.29155394845.59056************ -72.61825 210.28541 174.30692 E(xc) -2991.03245 -2991.76008 -3010.70018 -0.48286 0.31955 -0.24072 Local ************************798694.56529 242.88770 -508.45801 -316.22616 n-local 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-.254E+01 -.627E-04 -.261E-04 -.741E-02 ----------------------------------------------------------------------------------------------- -.179E+02 0.128E+02 0.216E+02 0.711E-13 -.341E-12 0.955E-11 0.179E+02 -.128E+02 -.234E+02 -.983E-03 -.309E-03 0.179E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08710 6.40177 29.03855 -0.005862 0.006138 -0.047518 9.70159 8.80149 29.03846 -0.000805 -0.004123 -0.051125 8.31612 6.40173 29.03878 0.004862 0.007526 -0.047492 6.92983 8.80192 29.03672 -0.003358 0.004438 -0.070421 12.47257 4.00063 29.03864 0.002568 0.000651 -0.027200 11.08588 1.59996 29.03636 0.001203 0.006814 -0.060300 9.70150 4.00085 29.03676 0.000383 -0.003950 -0.065825 2.77161 1.60041 29.03855 -0.001609 0.008012 -0.033992 15.24498 8.80333 29.03698 -0.002273 0.002187 -0.058813 13.85897 6.40254 29.03872 -0.003115 -0.001618 -0.026759 12.47343 8.80201 29.03683 0.001753 0.003822 -0.061022 5.54419 6.40231 29.03902 -0.001226 0.001884 -0.031718 8.31707 1.60001 29.03654 0.000371 0.003021 -0.062499 6.93077 4.00084 29.03893 -0.002200 0.002520 -0.034490 5.54483 1.60009 29.03871 -0.004446 0.002723 -0.030210 4.15811 4.00110 29.03718 -0.005773 0.001380 -0.037005 12.47292 7.19960 2.27486 0.006577 -0.008260 -0.038786 11.08851 4.80162 2.27437 0.008612 -0.008982 -0.044041 9.70178 7.20079 2.27813 0.003874 -0.003759 -0.019004 2.77560 4.79789 2.28279 0.001870 -0.003598 -0.007215 11.08621 9.60137 2.27448 -0.000924 -0.002176 -0.041220 4.15667 2.40397 2.28141 0.000156 -0.006599 -0.012222 2.77363 0.00031 2.27372 0.004747 0.002306 -0.048211 1.39246 2.40355 2.27863 0.022644 0.008177 -0.026074 8.31620 4.80205 2.27389 -0.000711 -0.009673 -0.045347 6.93091 7.20110 2.27426 -0.002557 -0.003735 -0.035449 5.54017 4.79864 2.28019 0.003292 -0.004458 -0.024785 4.15801 7.19586 2.27657 0.000597 -0.020478 -0.033964 9.70307 2.39855 2.27427 0.008612 0.006024 -0.038080 8.31693 0.00100 2.27442 -0.004045 -0.005798 -0.044103 6.92542 2.40228 2.27607 -0.015782 0.006198 -0.039307 11.08727 0.00123 2.27361 0.015406 -0.002282 -0.051730 5.53473 3.19853 4.53632 0.014912 -0.003294 0.094556 4.16045 5.58847 4.54266 0.005826 0.016337 0.099503 2.78535 3.20206 4.55013 -0.012084 -0.010809 0.097863 12.47418 5.59673 4.52515 -0.007348 0.002380 0.090612 6.93599 0.79683 4.51882 0.002730 0.000858 0.069761 11.09221 7.99663 4.52255 0.004559 0.005184 0.069915 4.15964 0.79175 4.52270 -0.000681 -0.005449 0.086282 13.86455 7.99721 4.51804 0.002029 0.003888 0.066547 9.70330 5.59292 4.52597 -0.002517 -0.007211 0.072549 8.32190 3.18947 4.51311 -0.006861 0.002577 0.066868 6.93413 5.59958 4.51960 0.008027 0.001234 0.079033 11.09238 3.19317 4.51861 -0.005934 -0.001261 0.074668 8.31588 7.99639 4.52404 -0.008268 0.001742 0.069720 1.38629 0.79768 4.51783 -0.001485 -0.004056 0.070240 5.54239 7.99993 4.51601 0.000317 0.000616 0.063071 9.70426 0.79495 4.52895 0.001744 0.000224 0.060591 6.95762 3.98683 6.78320 -0.006185 -0.008876 -0.048251 5.55685 1.56611 6.81238 -0.002120 0.002162 0.007112 4.16119 3.98107 6.87518 -0.016567 0.005618 -0.003366 8.32364 1.58518 6.83231 -0.002475 -0.003216 0.005222 5.55946 6.40733 6.81147 -0.012665 -0.001454 0.010402 15.24915 8.79150 6.82506 0.000984 0.001279 0.000065 13.85230 6.40404 6.81861 0.004922 -0.003807 0.004470 12.47919 8.78771 6.82209 -0.001767 0.002132 -0.000587 2.76733 1.56727 6.81462 0.003247 0.007744 0.010840 12.45632 3.99077 6.81837 0.004565 -0.001612 0.003134 11.08948 1.58723 6.82476 -0.002373 -0.000408 0.005270 9.70867 3.98822 6.82701 0.006043 0.002975 0.003060 9.70564 8.78250 6.82330 -0.004372 0.000725 -0.003200 8.32362 6.39059 6.83671 -0.000209 0.001650 0.018325 6.93358 8.78812 6.82145 0.000828 -0.001439 -0.003083 11.08753 6.39079 6.82585 -0.001082 -0.001813 -0.003902 7.22485 3.37391 9.61206 -0.009702 0.302926 -0.143230 7.23274 4.91492 9.21524 -0.166003 -0.446088 0.094457 5.17337 4.13993 9.38816 -0.104540 -0.042891 -0.192243 3.78238 4.90027 9.32418 -0.146983 0.134388 0.033958 6.72930 4.21827 9.72779 0.140405 0.139840 -0.642843 4.20452 4.04611 9.11957 -0.107528 -0.105795 0.024654 8.47246 4.49625 11.74080 -0.483819 0.101710 0.434965 6.45981 5.72537 12.48941 -0.938348 2.035440 0.471277 7.04506 4.51033 12.06879 1.817937 -2.108486 -0.022355 ----------------------------------------------------------------------------------- total drift: -0.000017 0.000168 0.011092 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3720284117 eV energy without entropy= -455.3737856323 energy(sigma->0) = -455.37261415 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.203 7.793 2 0.376 0.215 7.203 7.793 3 0.376 0.215 7.202 7.793 4 0.375 0.214 7.203 7.793 5 0.375 0.214 7.203 7.792 6 0.375 0.214 7.205 7.794 7 0.375 0.214 7.203 7.793 8 0.375 0.214 7.203 7.793 9 0.375 0.214 7.205 7.794 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.203 7.793 12 0.375 0.214 7.203 7.793 13 0.375 0.214 7.205 7.794 14 0.375 0.214 7.203 7.793 15 0.375 0.214 7.203 7.792 16 0.376 0.214 7.203 7.793 17 0.366 0.275 7.198 7.839 18 0.366 0.275 7.199 7.839 19 0.366 0.275 7.198 7.839 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.839 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.199 7.840 24 0.365 0.274 7.202 7.841 25 0.366 0.275 7.198 7.839 26 0.367 0.275 7.198 7.840 27 0.366 0.275 7.198 7.839 28 0.365 0.274 7.201 7.841 29 0.367 0.275 7.196 7.838 30 0.366 0.275 7.197 7.838 31 0.365 0.274 7.202 7.841 32 0.366 0.275 7.197 7.838 33 0.367 0.275 7.197 7.839 34 0.366 0.274 7.197 7.837 35 0.366 0.275 7.194 7.836 36 0.366 0.274 7.198 7.838 37 0.366 0.274 7.199 7.839 38 0.366 0.274 7.198 7.837 39 0.366 0.274 7.199 7.839 40 0.366 0.274 7.199 7.840 41 0.365 0.273 7.199 7.837 42 0.367 0.275 7.198 7.840 43 0.366 0.274 7.199 7.840 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.199 7.838 46 0.366 0.274 7.198 7.838 47 0.366 0.274 7.199 7.840 48 0.366 0.274 7.200 7.840 49 0.377 0.223 7.215 7.815 50 0.375 0.214 7.210 7.799 51 0.355 0.239 7.167 7.761 52 0.376 0.216 7.204 7.796 53 0.376 0.215 7.212 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.215 7.210 7.801 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.208 7.795 58 0.375 0.213 7.208 7.796 59 0.376 0.215 7.202 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.200 7.793 62 0.377 0.217 7.203 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 1.147 0.606 0.344 2.096 66 1.123 0.603 0.331 2.058 67 1.135 0.737 0.336 2.207 68 1.174 0.629 0.353 2.156 69 0.147 0.643 0.000 0.790 70 0.147 0.640 0.000 0.787 71 0.155 0.623 0.000 0.778 72 0.154 0.629 0.000 0.783 73 0.521 0.700 0.118 1.339 -------------------------------------------------- tot 29.42 21.50 462.33 513.24 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): 6219.476 User time (sec): 5280.117 System time (sec): 939.359 Elapsed time (sec): 6221.805 Maximum memory used (kb): 218536. Average memory used (kb): N/A Minor page faults: 136748 Major page faults: 0 Voluntary context switches: 3923