vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.16 00:44:57 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 0.999- 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 2.80 2 0.417 0.917 0.999- 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 2.80 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 2.80 5 0.917 0.417 0.999- 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 2.80 29 2.80 8 0.167 0.167 0.999- 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 0.999- 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 2.80 30 2.80 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 0.999- 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 2.80 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 2.80 1 2.80 2 2.80 20 0.001 0.500 0.079- 36 2.76 22 2.76 27 2.76 24 2.76 34 2.77 28 2.77 35 2.77 18 2.77 17 2.77 16 2.80 5 2.80 10 2.80 21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.78 2 2.79 15 2.79 11 2.80 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 2.76 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 2.78 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 2.80 27 0.250 0.500 0.079- 43 2.76 20 2.76 34 2.76 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 2.78 24 2.78 31 2.78 6 2.79 13 2.79 7 2.80 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 2.80 31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.79 14 2.79 13 2.80 32 0.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 9 2.79 6 2.79 4 2.79 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 31 2.77 39 2.77 49 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.76 20 2.77 36 2.77 43 2.77 40 2.78 28 2.78 47 2.78 53 2.79 55 2.79 51 2.83 35 0.085 0.333 0.157- 33 2.75 34 2.75 22 2.77 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 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.80 41 0.584 0.583 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.80 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 37 2.77 48 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 25 2.75 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 2.81 44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 23 2.76 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 0.084 0.083 0.156- 32 2.76 24 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.155- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.80 63 2.81 48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.77 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.234- 66 2.61 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 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.79 51 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 46 2.79 51 2.79 50 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.81 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.81 45 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.351 0.331- 69 0.98 66 1.59 67 2.20 66 0.396 0.511 0.317- 69 0.99 65 1.59 67 2.20 49 2.61 67 0.251 0.431 0.323- 70 1.01 68 1.59 69 1.59 65 2.20 66 2.20 51 2.71 68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.64 69 0.387 0.439 0.334- 65 0.98 66 0.99 67 1.59 70 0.169 0.421 0.314- 68 0.98 67 1.01 71 0.529 0.469 0.404- 72 0.283 0.598 0.430- 73 0.402 0.469 0.416- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666679630 0.666774820 0.999490040 0.416748530 0.916701170 0.999486240 0.416753170 0.666769690 0.999500670 0.166722400 0.916746910 0.999424670 0.916683110 0.416689930 0.999489390 0.916622380 0.166657600 0.999408910 0.666733450 0.416715010 0.999425420 0.166680860 0.166707840 0.999485020 0.916645750 0.916900320 0.999434590 0.916653820 0.666857450 0.999497070 0.666733300 0.916758750 0.999427240 0.166702130 0.666832690 0.999511160 0.666893830 0.166665830 0.999416480 0.416829100 0.416715210 0.999506060 0.416841720 0.166676220 0.999494470 0.166725450 0.416743960 0.999436710 0.750138400 0.749854110 0.078306470 0.750143640 0.500112990 0.078287600 0.500125820 0.749984000 0.078427050 0.000554330 0.499711600 0.078588460 0.499980580 0.000007590 0.078290930 0.249758810 0.250408300 0.078536340 0.250196510 0.000058060 0.078263870 0.000483690 0.250367240 0.078435780 0.500060620 0.500159130 0.078275830 0.250190060 0.750010990 0.078290380 0.249845830 0.499789090 0.078501240 0.000370740 0.749433940 0.078373360 0.750324230 0.249825100 0.078286280 0.750148820 0.000127340 0.078291770 0.499558740 0.250235520 0.078351440 0.000010050 0.000148230 0.078263950 0.332710590 0.333148490 0.156146820 0.084285640 0.582051170 0.156370030 0.084515260 0.333499430 0.156602370 0.833719380 0.582920700 0.155759390 0.584154070 0.083007380 0.155540770 0.584095940 0.832873490 0.155669460 0.333998390 0.082483660 0.155671740 0.834126890 0.832922880 0.155517760 0.583993000 0.582520220 0.155790290 0.584541300 0.332209730 0.155353170 0.333884320 0.583199650 0.155580420 0.834243460 0.332586420 0.155532200 0.333685920 0.832842600 0.155723430 0.083538130 0.083090030 0.155504750 0.083356010 0.833198190 0.155452100 0.833935470 0.082809850 0.155890760 0.419994110 0.415244050 0.233503880 0.419714080 0.163113120 0.234466730 0.168086080 0.414624180 0.236598530 0.668272480 0.165101620 0.235156770 0.167835680 0.667315800 0.234455960 0.917657610 0.915639840 0.234909210 0.916006890 0.666972920 0.234688440 0.668013720 0.915245200 0.234802880 0.168040560 0.163244890 0.234535130 0.915762100 0.415648850 0.234666640 0.917629190 0.165318050 0.234894580 0.668060130 0.415384790 0.234973450 0.418115900 0.914705880 0.234843260 0.418021100 0.665593400 0.235315610 0.167794260 0.915289100 0.234783690 0.667310630 0.665609930 0.234931910 0.475336800 0.351375680 0.331051920 0.396109380 0.511466840 0.317171270 0.250835540 0.430869660 0.323145270 0.085825360 0.509672010 0.320984270 0.386864690 0.439228160 0.334429420 0.168633550 0.420823760 0.313887740 0.528848180 0.468667880 0.404160480 0.282824500 0.598084370 0.430276600 0.402248370 0.468568890 0.415837410 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66667963 0.66677482 0.99949004 0.41674853 0.91670117 0.99948624 0.41675317 0.66676969 0.99950067 0.16672240 0.91674691 0.99942467 0.91668311 0.41668993 0.99948939 0.91662238 0.16665760 0.99940891 0.66673345 0.41671501 0.99942542 0.16668086 0.16670784 0.99948502 0.91664575 0.91690032 0.99943459 0.91665382 0.66685745 0.99949707 0.66673330 0.91675875 0.99942724 0.16670213 0.66683269 0.99951116 0.66689383 0.16666583 0.99941648 0.41682910 0.41671521 0.99950606 0.41684172 0.16667622 0.99949447 0.16672545 0.41674396 0.99943671 0.75013840 0.74985411 0.07830647 0.75014364 0.50011299 0.07828760 0.50012582 0.74998400 0.07842705 0.00055433 0.49971160 0.07858846 0.49998058 0.00000759 0.07829093 0.24975881 0.25040830 0.07853634 0.25019651 0.00005806 0.07826387 0.00048369 0.25036724 0.07843578 0.50006062 0.50015913 0.07827583 0.25019006 0.75001099 0.07829038 0.24984583 0.49978909 0.07850124 0.00037074 0.74943394 0.07837336 0.75032423 0.24982510 0.07828628 0.75014882 0.00012734 0.07829177 0.49955874 0.25023552 0.07835144 0.00001005 0.00014823 0.07826395 0.33271059 0.33314849 0.15614682 0.08428564 0.58205117 0.15637003 0.08451526 0.33349943 0.15660237 0.83371938 0.58292070 0.15575939 0.58415407 0.08300738 0.15554077 0.58409594 0.83287349 0.15566946 0.33399839 0.08248366 0.15567174 0.83412689 0.83292288 0.15551776 0.58399300 0.58252022 0.15579029 0.58454130 0.33220973 0.15535317 0.33388432 0.58319965 0.15558042 0.83424346 0.33258642 0.15553220 0.33368592 0.83284260 0.15572343 0.08353813 0.08309003 0.15550475 0.08335601 0.83319819 0.15545210 0.83393547 0.08280985 0.15589076 0.41999411 0.41524405 0.23350388 0.41971408 0.16311312 0.23446673 0.16808608 0.41462418 0.23659853 0.66827248 0.16510162 0.23515677 0.16783568 0.66731580 0.23445596 0.91765761 0.91563984 0.23490921 0.91600689 0.66697292 0.23468844 0.66801372 0.91524520 0.23480288 0.16804056 0.16324489 0.23453513 0.91576210 0.41564885 0.23466664 0.91762919 0.16531805 0.23489458 0.66806013 0.41538479 0.23497345 0.41811590 0.91470588 0.23484326 0.41802110 0.66559340 0.23531561 0.16779426 0.91528910 0.23478369 0.66731063 0.66560993 0.23493191 0.47533680 0.35137568 0.33105192 0.39610938 0.51146684 0.31717127 0.25083554 0.43086966 0.32314527 0.08582536 0.50967201 0.32098427 0.38686469 0.43922816 0.33442942 0.16863355 0.42082376 0.31388774 0.52884818 0.46866788 0.40416048 0.28282450 0.59808437 0.43027660 0.40224837 0.46856889 0.41583741 position of ions in cartesian coordinates (Angst): 11.08764325 6.40206313 29.03759445 9.70213636 8.80174024 29.03748405 8.31670515 6.40201388 29.03790328 6.93037522 8.80217941 29.03569530 12.47307375 4.00086380 29.03757557 11.08635873 1.60016912 29.03523743 9.70204590 4.00110460 29.03571709 2.77211060 1.60065150 29.03744861 15.24555083 8.80365238 29.03598350 13.85954015 6.40285651 29.03779869 12.47401170 8.80229309 29.03576996 5.54476351 6.40261877 29.03820804 8.31768889 1.60024814 29.03545736 6.93138247 4.00110652 29.03805987 5.54544375 1.60034790 29.03772316 4.15866769 4.00138257 29.03604509 12.47348818 7.19975201 2.27499167 11.08911886 4.80185340 2.27444345 9.70234375 7.20099916 2.27849481 2.77627207 4.79799944 2.28318416 5.54327676 0.00007288 2.27454020 4.15717684 2.40430457 2.28166995 2.77422554 0.00055747 2.27375404 1.39326090 2.40391033 2.27874844 8.31672921 4.80229641 2.27410151 6.93148059 7.20125830 2.27452422 5.54057156 4.79874346 2.28065021 4.15855992 7.19571773 2.27693499 9.70366265 2.39870495 2.27440511 8.31753085 0.00122266 2.27456460 6.92572588 2.40264561 2.27629816 0.00093313 0.00142324 2.27375637 5.53552103 3.19873757 4.53644144 4.16103801 5.58858587 4.54292623 2.78574965 3.20210713 4.54967626 12.47475513 5.59693469 4.52518566 6.93660501 0.79699843 4.51883422 11.09280581 7.99686566 4.52257298 4.16025079 0.79196992 4.52263922 13.86514774 7.99733988 4.51816573 9.70384369 5.59308947 4.52608338 8.32233896 3.18972403 4.51338399 6.93468016 5.59961304 4.51998615 11.09284999 3.19334083 4.51858525 8.31636373 7.99656907 4.52414094 1.38678432 0.79779200 4.51778776 5.54295224 7.99998328 4.51625815 9.70481142 0.79510184 4.52900228 6.95831732 3.98698113 6.78385046 5.55753745 1.56613666 6.81182358 4.16200197 3.98102942 6.87375750 8.32430273 1.58522932 6.83187090 5.56000916 6.40725737 6.81151068 15.24978181 8.79154984 6.82467869 13.85300781 6.40396520 6.81826479 12.47981730 8.78776069 6.82158954 2.76798877 1.56740186 6.81381076 12.45709143 3.99086783 6.81763144 11.09009540 1.58730738 6.82425365 9.70938066 3.98833245 6.82654501 9.70623547 8.78258239 6.82276268 8.32424186 6.39071968 6.83648559 6.93417753 8.78818220 6.82103203 11.08818158 6.39087840 6.82533818 7.21784507 3.37374661 9.61785612 7.22691593 4.91086781 9.21458978 5.16949296 4.13701100 9.38814888 3.77687848 4.89363468 9.32536662 6.72396947 4.21726545 9.71598063 4.20243877 4.04055492 9.11919532 8.46132384 4.49993201 11.74183598 6.45109774 5.74252923 12.50057221 7.05717566 4.49898155 12.08107894 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4764 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4217851E+04 (-0.2538307E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14401.520901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001003 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65117908 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -400058.78347508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88796799 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00203565 eigenvalues EBANDS = 2457.88847726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.85147626 eV energy without entropy = 4217.84944061 energy(sigma->0) = 4217.85079771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4323266E+04 (-0.3928613E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14401.520901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001003 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65117908 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -400058.78347508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88796799 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00220841 eigenvalues EBANDS = -1865.37361022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.41485529 eV energy without entropy = -105.41264688 energy(sigma->0) = -105.41411915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3216149E+03 (-0.3008868E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14401.520901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001003 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65117908 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -400058.78347508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88796799 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01413008 eigenvalues EBANDS = -2187.00487877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.02978534 eV energy without entropy = -427.04391542 energy(sigma->0) = -427.03449537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8531393E+01 (-0.8431522E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14401.520901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001003 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65117908 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -400058.78347508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88796799 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01525562 eigenvalues EBANDS = -2195.53739770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.56117873 eV energy without entropy = -435.57643436 energy(sigma->0) = -435.56626394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11248 total energy-change (2. order) :-0.2848128E+00 (-0.2841859E+00) number of electron 674.0000014 magnetization 69.8820779 augmentation part 188.3692867 magnetization 53.6040301 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14401.520901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10037E+02 rms(broyden)= 0.10037E+02 rms(prec ) = 0.10111E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65117908 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -400058.78347508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88796799 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01526050 eigenvalues EBANDS = -2195.82221542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.84599158 eV energy without entropy = -435.86125207 energy(sigma->0) = -435.85107841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.4816341E+02 (-0.1090263E+02) number of electron 674.0000015 magnetization 66.9910745 augmentation part 199.4740557 magnetization 50.8586617 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.794078 electrons x Angstroem Tr[quadrupol] -14386.903675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018447 eV added-field ion interaction 12.019070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72073E+01 rms(broyden)= 0.72067E+01 rms(prec ) = 0.76727E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9242 0.9242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.65280453 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399202.00930588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.04884425 PAW double counting = 52140.89665607 -50433.01473261 entropy T*S EENTRO = 0.02378471 eigenvalues EBANDS = -2931.63399561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.68257689 eV energy without entropy = -387.70636160 energy(sigma->0) = -387.69050513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11189 total energy-change (2. order) :-0.3758865E+03 (-0.4054869E+02) number of electron 674.0000013 magnetization 65.3718470 augmentation part 182.4501448 magnetization 46.6649499 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.244590 electrons x Angstroem Tr[quadrupol] -14408.133260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.140790 eV added-field ion interaction -131.780259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14327E+02 rms(broyden)= 0.14327E+02 rms(prec ) = 0.19109E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6300 1.0953 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1220.73113236 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -400109.59074092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.89892415 PAW double counting = 56246.46219433 -54572.99446983 entropy T*S EENTRO = 0.00305332 eigenvalues EBANDS = -2213.43256988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -763.56910883 eV energy without entropy = -763.57216215 energy(sigma->0) = -763.57012661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10101 total energy-change (2. order) : 0.2644284E+03 (-0.1154721E+02) number of electron 674.0000014 magnetization 62.6161476 augmentation part 196.1910499 magnetization 49.9346212 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 2.515951 electrons x Angstroem Tr[quadrupol] -14405.622497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.185183 eV added-field ion interaction 68.107617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91321E+01 rms(broyden)= 0.91318E+01 rms(prec ) = 0.10431E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6440 1.4296 0.3425 0.1599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.57461579 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399807.92263840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.28273587 PAW double counting = 58261.70592534 -56613.21092934 entropy T*S EENTRO = 0.01433426 eigenvalues EBANDS = -2426.93814153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.14073036 eV energy without entropy = -499.15506462 energy(sigma->0) = -499.14550845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) : 0.9566950E+02 (-0.6897210E+01) number of electron 674.0000014 magnetization 60.3415514 augmentation part 201.2291225 magnetization 47.8044798 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.008976 electrons x Angstroem Tr[quadrupol] -14384.154026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.162637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52281E+01 rms(broyden)= 0.52279E+01 rms(prec ) = 0.66947E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7103 1.7232 0.5954 0.3978 0.1247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48954248 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399180.48758396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.61187860 PAW double counting = 60962.01016682 -59342.62372046 entropy T*S EENTRO = 0.00292841 eigenvalues EBANDS = -2865.82780838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.47122885 eV energy without entropy = -403.47415725 energy(sigma->0) = -403.47220498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10300 total energy-change (2. order) : 0.5615259E+01 (-0.4355972E+01) number of electron 674.0000015 magnetization 58.7115132 augmentation part 200.1440979 magnetization 43.7346746 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.132460 electrons x Angstroem Tr[quadrupol] -14405.358563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.133033 eV added-field ion interaction -51.363956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46388E+01 rms(broyden)= 0.46382E+01 rms(prec ) = 0.65184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6876 1.8837 0.6689 0.3780 0.3780 0.1290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.15519299 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399709.81969004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.14107653 PAW double counting = 61422.74531927 -59796.37570611 entropy T*S EENTRO = -0.02607391 eigenvalues EBANDS = -2286.02945574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.85596938 eV energy without entropy = -397.82989547 energy(sigma->0) = -397.84727807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10258 total energy-change (2. order) : 0.7635066E+01 (-0.2426702E+01) number of electron 674.0000015 magnetization 56.9410647 augmentation part 199.5081715 magnetization 41.5562081 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.445883 electrons x Angstroem Tr[quadrupol] -14416.486290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005816 eV added-field ion interaction -14.730882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46340E+01 rms(broyden)= 0.46338E+01 rms(prec ) = 0.59584E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6770 2.1754 0.7482 0.4037 0.4037 0.1321 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.91548335 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399951.74443253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37764078 PAW double counting = 61906.60783175 -60281.64875134 entropy T*S EENTRO = 0.00213243 eigenvalues EBANDS = -2074.08417587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.22090379 eV energy without entropy = -390.22303621 energy(sigma->0) = -390.22161459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9948 total energy-change (2. order) : 0.1475663E+02 (-0.7773841E+00) number of electron 674.0000015 magnetization 56.0204985 augmentation part 200.5040433 magnetization 40.2695292 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.251373 electrons x Angstroem Tr[quadrupol] -14407.606397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001849 eV added-field ion interaction 9.804740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27850E+01 rms(broyden)= 0.27842E+01 rms(prec ) = 0.34744E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6365 2.0683 0.6534 0.6534 0.3542 0.3542 0.1307 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.45507289 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399752.63634805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.80717043 PAW double counting = 62675.92341238 -61060.24317684 entropy T*S EENTRO = -0.00235293 eigenvalues EBANDS = -2272.12141757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.46427206 eV energy without entropy = -375.46191912 energy(sigma->0) = -375.46348774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10136 total energy-change (2. order) : 0.4335181E-01 (-0.3023541E+00) number of electron 674.0000015 magnetization 55.3919116 augmentation part 200.8518089 magnetization 39.3399976 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.413225 electrons x Angstroem Tr[quadrupol] -14403.574546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004995 eV added-field ion interaction 11.186143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23522E+01 rms(broyden)= 0.23521E+01 rms(prec ) = 0.30185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5903 2.0773 0.5151 0.5151 0.4575 0.4079 0.4079 0.1311 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.83332956 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399658.92906434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.94781335 PAW double counting = 62397.12280482 -60779.15227523 entropy T*S EENTRO = -0.00573359 eigenvalues EBANDS = -2368.59116246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.42092024 eV energy without entropy = -375.41518665 energy(sigma->0) = -375.41900905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10126 total energy-change (2. order) : 0.8719634E+00 (-0.1252314E+00) number of electron 674.0000015 magnetization 54.0506144 augmentation part 200.8972283 magnetization 38.0480397 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.408251 electrons x Angstroem Tr[quadrupol] -14401.227991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004876 eV added-field ion interaction 14.705684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15360E+01 rms(broyden)= 0.15360E+01 rms(prec ) = 0.18242E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6157 2.1288 0.7425 0.7425 0.6127 0.3764 0.3764 0.1310 0.2302 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.35298987 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399605.28504838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.17475568 PAW double counting = 62386.59580219 -60768.50087780 entropy T*S EENTRO = -0.01022543 eigenvalues EBANDS = -2423.22972063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.54895686 eV energy without entropy = -374.53873143 energy(sigma->0) = -374.54554838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10458 total energy-change (2. order) :-0.3272988E+01 (-0.1270281E+00) number of electron 674.0000015 magnetization 52.0086329 augmentation part 201.0191179 magnetization 35.9225252 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.440438 electrons x Angstroem Tr[quadrupol] -14396.465713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005675 eV added-field ion interaction 15.865075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12379E+01 rms(broyden)= 0.12378E+01 rms(prec ) = 0.13854E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6282 2.0891 0.9063 0.9063 0.5503 0.5503 0.3587 0.3587 0.1310 0.2251 0.2065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.51158189 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399515.08102649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.05374558 PAW double counting = 62484.88012263 -60867.90870150 entropy T*S EENTRO = -0.00396735 eigenvalues EBANDS = -2513.62706764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.82194524 eV energy without entropy = -377.81797789 energy(sigma->0) = -377.82062279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10690 total energy-change (2. order) :-0.5789569E+01 (-0.1370077E+00) number of electron 674.0000015 magnetization 49.6908437 augmentation part 200.9047959 magnetization 34.5038568 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.539067 electrons x Angstroem Tr[quadrupol] -14395.368372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008501 eV added-field ion interaction 33.893141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14735E+01 rms(broyden)= 0.14735E+01 rms(prec ) = 0.18057E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6378 1.7962 1.1108 1.1108 0.6974 0.6974 0.3530 0.3530 0.3386 0.1310 0.2353 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.53682177 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399493.49133175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.04697346 PAW double counting = 62427.36735597 -60808.95832730 entropy T*S EENTRO = -0.02284228 eigenvalues EBANDS = -2557.44353197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61151445 eV energy without entropy = -383.58867217 energy(sigma->0) = -383.60390035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10851 total energy-change (2. order) :-0.3383855E+01 (-0.1420385E+00) number of electron 674.0000015 magnetization 47.6263021 augmentation part 200.5605264 magnetization 32.3095716 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.589190 electrons x Angstroem Tr[quadrupol] -14395.673903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010156 eV added-field ion interaction 26.497036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10129E+01 rms(broyden)= 0.10128E+01 rms(prec ) = 0.12062E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6570 1.7513 1.7513 0.9364 0.6905 0.6905 0.5762 0.3500 0.3500 0.1310 0.2470 0.2200 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.13906258 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399526.55676860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.91417672 PAW double counting = 62274.84648612 -60653.46009979 entropy T*S EENTRO = -0.00553424 eigenvalues EBANDS = -2521.22605957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.99536913 eV energy without entropy = -386.98983490 energy(sigma->0) = -386.99352439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10498 total energy-change (2. order) :-0.3405289E+01 (-0.7567554E-01) number of electron 674.0000015 magnetization 44.8871077 augmentation part 200.4151317 magnetization 30.1814221 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.665615 electrons x Angstroem Tr[quadrupol] -14395.615034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012961 eV added-field ion interaction 21.990285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73227E+00 rms(broyden)= 0.73225E+00 rms(prec ) = 0.82564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6692 1.9236 1.9236 0.9613 0.6728 0.6728 0.6662 0.3609 0.3609 0.3765 0.1310 0.2382 0.2249 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.62950555 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399538.52587236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.33512922 PAW double counting = 62272.51213749 -60650.54072940 entropy T*S EENTRO = -0.00738749 eigenvalues EBANDS = -2506.15680923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.40065858 eV energy without entropy = -390.39327109 energy(sigma->0) = -390.39819608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10943 total energy-change (2. order) :-0.3898595E+01 (-0.7700162E-01) number of electron 674.0000015 magnetization 41.5475361 augmentation part 200.4302752 magnetization 27.6697156 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.757794 electrons x Angstroem Tr[quadrupol] -14394.757886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016800 eV added-field ion interaction 22.774701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67235E+00 rms(broyden)= 0.67235E+00 rms(prec ) = 0.76133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7071 2.1088 2.1088 0.9050 0.9050 0.7188 0.7188 0.6142 0.3583 0.3583 0.1310 0.3199 0.2400 0.2231 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.41008363 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399521.51780424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.58085739 PAW double counting = 62321.58234091 -60700.21253680 entropy T*S EENTRO = -0.01262417 eigenvalues EBANDS = -2524.48293750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.29925314 eV energy without entropy = -394.28662897 energy(sigma->0) = -394.29504508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11502 total energy-change (2. order) :-0.3345563E+01 (-0.9995656E-01) number of electron 674.0000015 magnetization 38.0724872 augmentation part 200.4821359 magnetization 25.4119247 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.802541 electrons x Angstroem Tr[quadrupol] -14394.773084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018842 eV added-field ion interaction 38.486366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71819E+00 rms(broyden)= 0.71818E+00 rms(prec ) = 0.82767E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7268 2.2587 2.2587 1.0828 1.0828 0.7172 0.7172 0.5264 0.4594 0.3552 0.3552 0.1310 0.3124 0.2352 0.2218 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.11970571 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399504.45260837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.39741306 PAW double counting = 62323.56571157 -60702.58220273 entropy T*S EENTRO = -0.01498105 eigenvalues EBANDS = -2558.03122231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.64481648 eV energy without entropy = -397.62983543 energy(sigma->0) = -397.63982280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11786 total energy-change (2. order) :-0.2902010E+01 (-0.1080980E+00) number of electron 674.0000015 magnetization 35.1526434 augmentation part 200.4302459 magnetization 23.8326040 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.796060 electrons x Angstroem Tr[quadrupol] -14395.155892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018539 eV added-field ion interaction 40.550676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68192E+00 rms(broyden)= 0.68191E+00 rms(prec ) = 0.77612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7571 2.7574 2.2320 1.2425 1.2425 0.6908 0.6908 0.5890 0.5890 0.3558 0.3558 0.1310 0.3463 0.1884 0.2223 0.2401 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.18431910 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399507.29559965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.47154434 PAW double counting = 62284.37075862 -60663.26091902 entropy T*S EENTRO = -0.01497220 eigenvalues EBANDS = -2558.35532498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.54682614 eV energy without entropy = -400.53185395 energy(sigma->0) = -400.54183541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11587 total energy-change (2. order) :-0.2547054E+01 (-0.7399491E-01) number of electron 674.0000015 magnetization 29.6240947 augmentation part 200.3293150 magnetization 19.3493246 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.739991 electrons x Angstroem Tr[quadrupol] -14395.624297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016020 eV added-field ion interaction 35.486739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63289E+00 rms(broyden)= 0.63288E+00 rms(prec ) = 0.72638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8366 4.0588 2.2514 1.3892 1.3892 0.6879 0.6879 0.6722 0.6722 0.3567 0.3567 0.4216 0.1310 0.2956 0.2397 0.2223 0.1882 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.12290101 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399519.12718913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.62644606 PAW double counting = 62225.68902699 -60604.21088797 entropy T*S EENTRO = -0.01543425 eigenvalues EBANDS = -2542.53211086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.09388050 eV energy without entropy = -403.07844625 energy(sigma->0) = -403.08873575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12810 total energy-change (2. order) :-0.4258600E+01 (-0.1904282E+00) number of electron 674.0000015 magnetization 26.2349051 augmentation part 200.1102338 magnetization 18.2646219 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.564785 electrons x Angstroem Tr[quadrupol] -14396.885789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009332 eV added-field ion interaction 22.029329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67295E+00 rms(broyden)= 0.67294E+00 rms(prec ) = 0.80481E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8584 4.7177 2.3493 1.4232 1.4232 0.6924 0.6924 0.6826 0.6826 0.5100 0.3566 0.3566 0.1310 0.3011 0.3011 0.2329 0.2231 0.1880 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.67217897 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399550.46125916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.46405466 PAW double counting = 62102.33968791 -60480.15415189 entropy T*S EENTRO = -0.02550280 eigenvalues EBANDS = -2499.54085606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.35248073 eV energy without entropy = -407.32697793 energy(sigma->0) = -407.34397980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11817 total energy-change (2. order) :-0.1950099E+01 (-0.6405569E-01) number of electron 674.0000015 magnetization 25.0517195 augmentation part 200.0129758 magnetization 18.7219697 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.406216 electrons x Angstroem Tr[quadrupol] -14398.292950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004827 eV added-field ion interaction 14.632363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70292E+00 rms(broyden)= 0.70291E+00 rms(prec ) = 0.84962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8141 4.6855 2.3354 1.4194 1.4194 0.6921 0.6921 0.6838 0.6838 0.5123 0.3566 0.3566 0.1310 0.3036 0.3036 0.2338 0.2229 0.1885 0.1885 0.0599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.27971726 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399574.68169742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.96379561 PAW double counting = 62021.45730434 -60398.96494755 entropy T*S EENTRO = -0.02229912 eigenvalues EBANDS = -2468.68781999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.30257923 eV energy without entropy = -409.28028011 energy(sigma->0) = -409.29514619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10654 total energy-change (2. order) :-0.2894843E+00 (-0.9000441E-02) number of electron 674.0000015 magnetization 24.6165394 augmentation part 199.9890008 magnetization 18.8163151 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.375616 electrons x Angstroem Tr[quadrupol] -14399.793094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004128 eV added-field ion interaction 29.219852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65545E+00 rms(broyden)= 0.65544E+00 rms(prec ) = 0.78193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7967 4.6646 2.3278 1.4164 1.4164 0.6936 0.6936 0.6878 0.6878 0.3631 0.5289 0.3565 0.3565 0.3087 0.3087 0.1310 0.2330 0.2232 0.1882 0.1882 0.1594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.86790604 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399584.67421919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.72693262 PAW double counting = 61991.54091655 -60368.94892772 entropy T*S EENTRO = -0.02140627 eigenvalues EBANDS = -2473.43663320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.59206353 eV energy without entropy = -409.57065726 energy(sigma->0) = -409.58492810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10699 total energy-change (2. order) :-0.2537180E+00 (-0.2185773E-02) number of electron 674.0000015 magnetization 24.6682336 augmentation part 199.9824785 magnetization 19.0891816 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.379300 electrons x Angstroem Tr[quadrupol] -14400.443038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004209 eV added-field ion interaction 37.428219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64205E+00 rms(broyden)= 0.64205E+00 rms(prec ) = 0.75861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7923 4.6568 2.3212 1.4139 1.4139 0.7789 0.6956 0.6956 0.6881 0.6881 0.5357 0.3565 0.3565 0.1310 0.3035 0.3035 0.2337 0.2337 0.2331 0.2230 0.1883 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.07619199 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399588.15222952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.48203746 PAW double counting = 61982.67481858 -60360.07297323 entropy T*S EENTRO = -0.02116498 eigenvalues EBANDS = -2478.18582950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.84578156 eV energy without entropy = -409.82461658 energy(sigma->0) = -409.83872656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11153 total energy-change (2. order) :-0.2040274E-01 (-0.3499460E-03) number of electron 674.0000015 magnetization 24.7796889 augmentation part 199.9810288 magnetization 19.1748371 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.398673 electrons x Angstroem Tr[quadrupol] -14400.550898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004650 eV added-field ion interaction 42.908357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62936E+00 rms(broyden)= 0.62936E+00 rms(prec ) = 0.73847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7555 4.6641 2.3206 1.4152 1.4152 0.7136 0.6955 0.6955 0.6871 0.6871 0.5367 0.3564 0.3564 0.3040 0.3040 0.1310 0.2307 0.2307 0.2331 0.2230 0.1883 0.1883 0.0436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.55588959 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399587.85080058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.44594246 PAW double counting = 61983.70687411 -60361.10692075 entropy T*S EENTRO = -0.02186962 eigenvalues EBANDS = -2483.94866715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.86618430 eV energy without entropy = -409.84431468 energy(sigma->0) = -409.85889442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10664 total energy-change (2. order) :-0.2984494E-01 (-0.8014888E-04) number of electron 674.0000015 magnetization 26.5055008 augmentation part 199.9849105 magnetization 20.8423581 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.409283 electrons x Angstroem Tr[quadrupol] -14400.613337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004901 eV added-field ion interaction 46.492542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63648E+00 rms(broyden)= 0.63648E+00 rms(prec ) = 0.75011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8745 4.8587 2.6566 2.3898 1.4135 1.4135 0.7354 0.7354 0.6823 0.6823 0.6327 0.6327 0.5391 0.3562 0.3562 0.3134 0.3134 0.1310 0.2375 0.2375 0.2168 0.2035 0.1877 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.13982303 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399586.34487928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.41676664 PAW double counting = 61984.09567549 -60361.49215131 entropy T*S EENTRO = -0.02171859 eigenvalues EBANDS = -2489.04291287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.89602924 eV energy without entropy = -409.87431065 energy(sigma->0) = -409.88878971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17615 total energy-change (2. order) :-0.5258050E+00 (-0.1296572E-01) number of electron 674.0000015 magnetization 26.1819603 augmentation part 200.0731092 magnetization 19.9749016 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.283969 electrons x Angstroem Tr[quadrupol] -14397.780082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002359 eV added-field ion interaction 20.395953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11918E+01 rms(broyden)= 0.11918E+01 rms(prec ) = 0.15729E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8512 4.8403 2.8941 2.4048 1.4170 1.4170 0.7400 0.7400 0.6849 0.6849 0.6346 0.6346 0.5379 0.3562 0.3562 0.3124 0.3124 0.1310 0.2361 0.2361 0.2135 0.2094 0.1878 0.1878 0.0597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.04577565 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399554.41481750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.79380950 PAW double counting = 61962.32334240 -60339.57983207 entropy T*S EENTRO = -0.01767023 eigenvalues EBANDS = -2495.92580964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.42183424 eV energy without entropy = -410.40416401 energy(sigma->0) = -410.41594416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12048 total energy-change (2. order) : 0.1939714E+01 (-0.6467761E-03) number of electron 674.0000015 magnetization 18.0538493 augmentation part 200.0696761 magnetization 11.9521644 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.266865 electrons x Angstroem Tr[quadrupol] -14397.692398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002083 eV added-field ion interaction 13.593916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11727E+01 rms(broyden)= 0.11727E+01 rms(prec ) = 0.15460E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8827 5.9648 2.3031 1.6147 1.6147 1.3968 1.3968 0.8174 0.8174 0.7022 0.7022 0.5998 0.5664 0.5664 0.3561 0.3561 0.3147 0.3147 0.1310 0.2563 0.2563 0.2343 0.2218 0.1913 0.1865 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.24401469 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399556.91999134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.69567353 PAW double counting = 61961.88112398 -60339.16053731 entropy T*S EENTRO = -0.01577280 eigenvalues EBANDS = -2486.55999865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.48212026 eV energy without entropy = -408.46634746 energy(sigma->0) = -408.47686266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17905 total energy-change (2. order) :-0.1407772E+01 (-0.7024663E-01) number of electron 674.0000015 magnetization 10.0295317 augmentation part 200.0478355 magnetization 6.5430880 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.089920 electrons x Angstroem Tr[quadrupol] -14400.935925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 3.775576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93936E+00 rms(broyden)= 0.93935E+00 rms(prec ) = 0.11928E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0366 9.5426 2.2202 2.0935 2.0935 1.3951 1.3951 0.8411 0.8411 0.6950 0.6950 0.6493 0.5807 0.5807 0.3561 0.3561 0.3452 0.3452 0.1310 0.3035 0.2501 0.2428 0.2196 0.2139 0.1932 0.1861 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.42752172 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399603.33544811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.07820893 PAW double counting = 61902.11771562 -60279.95251708 entropy T*S EENTRO = -0.00675425 eigenvalues EBANDS = -2429.57198668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88989220 eV energy without entropy = -409.88313795 energy(sigma->0) = -409.88764078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17915 total energy-change (2. order) :-0.2014504E+01 (-0.5572479E-01) number of electron 674.0000015 magnetization 5.7303223 augmentation part 200.0040119 magnetization 4.0991755 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.100817 electrons x Angstroem Tr[quadrupol] -14405.171144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000297 eV added-field ion interaction -3.029960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59352E+00 rms(broyden)= 0.59350E+00 rms(prec ) = 0.69444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1129 12.2097 2.0969 2.0969 2.1771 1.4589 1.4589 0.6917 0.6917 0.7509 0.7509 0.6952 0.6952 0.6112 0.3562 0.3562 0.3603 0.3603 0.3334 0.3214 0.1310 0.2430 0.2430 0.2203 0.1930 0.1868 0.1868 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.62192414 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399661.52131864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.92809522 PAW double counting = 61839.91743946 -60218.03029816 entropy T*S EENTRO = 0.01574423 eigenvalues EBANDS = -2364.18935026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.90439636 eV energy without entropy = -411.92014059 energy(sigma->0) = -411.90964444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17465 total energy-change (2. order) :-0.1308588E+01 (-0.1629307E-01) number of electron 674.0000015 magnetization 4.4530531 augmentation part 199.9346444 magnetization 3.6317176 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.252765 electrons x Angstroem Tr[quadrupol] -14408.268684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001869 eV added-field ion interaction -6.088277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38694E+00 rms(broyden)= 0.38693E+00 rms(prec ) = 0.39737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1367 13.3716 2.2167 1.8966 1.8966 1.6596 1.6596 0.7404 0.7404 0.6756 0.6756 0.7283 0.7283 0.7015 0.4570 0.4570 0.3560 0.3560 0.3294 0.3294 0.1310 0.2808 0.2420 0.2420 0.2207 0.1921 0.1863 0.1863 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.56203562 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399710.76495941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.63804082 PAW double counting = 61812.60891224 -60190.71489797 entropy T*S EENTRO = 0.00726935 eigenvalues EBANDS = -2311.90275277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.21298449 eV energy without entropy = -413.22025384 energy(sigma->0) = -413.21540761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16616 total energy-change (2. order) :-0.1120247E+01 (-0.6259464E-02) number of electron 674.0000015 magnetization 4.2511620 augmentation part 199.9031716 magnetization 3.7295935 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.402687 electrons x Angstroem Tr[quadrupol] -14409.886525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004744 eV added-field ion interaction -9.699402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34919E+00 rms(broyden)= 0.34919E+00 rms(prec ) = 0.36353E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 14.4093 2.2334 1.9434 1.9434 1.7390 1.7390 0.8182 0.8182 0.7781 0.7781 0.6979 0.6979 0.7177 0.4689 0.4689 0.3560 0.3560 0.3589 0.3589 0.1310 0.3037 0.2840 0.2423 0.2423 0.2206 0.1924 0.1864 0.1864 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.94803595 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399736.00278542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53228892 PAW double counting = 61787.23550272 -60165.19002750 entropy T*S EENTRO = 0.00617009 eigenvalues EBANDS = -2283.21578413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33323171 eV energy without entropy = -414.33940180 energy(sigma->0) = -414.33528841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16870 total energy-change (2. order) :-0.9665220E+00 (-0.6627873E-02) number of electron 674.0000015 magnetization 4.6761437 augmentation part 199.9038187 magnetization 4.1948149 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.496845 electrons x Angstroem Tr[quadrupol] -14410.760976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007222 eV added-field ion interaction -11.967369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34670E+00 rms(broyden)= 0.34669E+00 rms(prec ) = 0.37539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2283 16.1758 2.1575 2.1575 2.1780 1.7902 1.7902 0.9660 0.9660 0.8349 0.8349 0.6947 0.6947 0.6916 0.5228 0.5228 0.3561 0.3561 0.4196 0.3324 0.3324 0.1310 0.2972 0.2433 0.2433 0.2207 0.2018 0.1935 0.1867 0.1867 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.67759112 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399746.93710007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53068977 PAW double counting = 61790.71369379 -60168.67008989 entropy T*S EENTRO = 0.00336298 eigenvalues EBANDS = -2269.97126908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.29975374 eV energy without entropy = -415.30311672 energy(sigma->0) = -415.30087473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17339 total energy-change (2. order) :-0.8938455E+00 (-0.9967702E-02) number of electron 674.0000015 magnetization 4.6229446 augmentation part 199.9174770 magnetization 4.0341706 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.567954 electrons x Angstroem Tr[quadrupol] -14411.050571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009437 eV added-field ion interaction -13.680160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31411E+00 rms(broyden)= 0.31411E+00 rms(prec ) = 0.34140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 18.0947 2.1788 2.1788 1.9180 1.9180 1.8777 1.1517 1.1517 0.8491 0.8491 0.6926 0.6926 0.5975 0.5975 0.5590 0.3561 0.3561 0.3975 0.3626 0.3626 0.3215 0.1310 0.2735 0.2426 0.2426 0.2206 0.1922 0.1864 0.1864 0.1760 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.96258486 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399743.97709068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53663967 PAW double counting = 61824.81155697 -60202.92713967 entropy T*S EENTRO = 0.00689237 eigenvalues EBANDS = -2270.96041041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19359924 eV energy without entropy = -416.20049161 energy(sigma->0) = -416.19589670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16200 total energy-change (2. order) :-0.3533077E+00 (-0.4948523E-02) number of electron 674.0000015 magnetization 3.9398227 augmentation part 199.9552762 magnetization 3.2583609 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.562481 electrons x Angstroem Tr[quadrupol] -14411.015083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009256 eV added-field ion interaction -11.870100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24321E+00 rms(broyden)= 0.24321E+00 rms(prec ) = 0.26544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2950 19.4689 2.0214 2.0214 2.0984 2.0984 1.5934 1.3026 1.3026 0.8529 0.8529 0.6913 0.6913 0.6495 0.6495 0.5357 0.4534 0.4534 0.3561 0.3561 0.3448 0.3448 0.1310 0.2995 0.2541 0.2457 0.2457 0.2207 0.1924 0.1862 0.1862 0.1727 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.77282631 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399731.00715102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03744731 PAW double counting = 61870.65146252 -60249.12036894 entropy T*S EENTRO = 0.00361394 eigenvalues EBANDS = -2285.23810474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54690698 eV energy without entropy = -416.55052091 energy(sigma->0) = -416.54811162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14514 total energy-change (2. order) :-0.1630697E+00 (-0.1494618E-02) number of electron 674.0000015 magnetization 2.7395189 augmentation part 199.9851308 magnetization 2.1871741 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.535377 electrons x Angstroem Tr[quadrupol] -14410.877716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008385 eV added-field ion interaction -11.298129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21546E+00 rms(broyden)= 0.21546E+00 rms(prec ) = 0.24683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 21.0556 2.3521 2.3521 1.8573 1.8573 1.4905 1.4905 1.4071 0.8323 0.8323 0.6921 0.6921 0.7642 0.7642 0.5701 0.4707 0.4707 0.3561 0.3561 0.3988 0.3282 0.3282 0.1310 0.2884 0.2532 0.2439 0.2439 0.2206 0.1924 0.1863 0.1863 0.1722 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.34566806 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399720.28364625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.77430568 PAW double counting = 61882.51436786 -60261.20051644 entropy T*S EENTRO = 0.00455805 eigenvalues EBANDS = -2296.21808127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70997665 eV energy without entropy = -416.71453470 energy(sigma->0) = -416.71149600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14628 total energy-change (2. order) :-0.9203126E-01 (-0.1482396E-02) number of electron 674.0000015 magnetization 1.9838690 augmentation part 200.0307344 magnetization 1.6618855 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.504912 electrons x Angstroem Tr[quadrupol] -14410.716606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007458 eV added-field ion interaction -10.655206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20577E+00 rms(broyden)= 0.20577E+00 rms(prec ) = 0.25736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3462 21.9517 2.5130 2.5130 1.8223 1.8223 1.5307 1.5307 1.3802 0.8244 0.8244 0.8373 0.8373 0.6938 0.6938 0.5919 0.5137 0.5137 0.3561 0.3561 0.4187 0.3408 0.3408 0.1310 0.3105 0.2739 0.2430 0.2430 0.2399 0.2206 0.1924 0.1863 0.1863 0.1720 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.98951796 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399705.49604586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.55004419 PAW double counting = 61887.34741364 -60266.27539923 entropy T*S EENTRO = 0.00414701 eigenvalues EBANDS = -2311.27505327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80200792 eV energy without entropy = -416.80615493 energy(sigma->0) = -416.80339025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13124 total energy-change (2. order) :-0.2959754E-03 (-0.7230469E-03) number of electron 674.0000015 magnetization 1.8601346 augmentation part 200.0581830 magnetization 1.6896545 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.485514 electrons x Angstroem Tr[quadrupol] -14410.424761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006896 eV added-field ion interaction -10.245846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19689E+00 rms(broyden)= 0.19689E+00 rms(prec ) = 0.25237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3310 22.0729 2.5401 2.5401 1.8195 1.8195 1.5255 1.5255 1.4387 0.8239 0.8239 0.8916 0.8916 0.6943 0.6943 0.5945 0.5662 0.5662 0.3561 0.3561 0.4078 0.4078 0.3443 0.3443 0.1310 0.2940 0.2659 0.2446 0.2446 0.2364 0.2206 0.1924 0.1863 0.1863 0.1719 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.39943983 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399691.99094237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45536115 PAW double counting = 61889.07542286 -60268.10846822 entropy T*S EENTRO = 0.00371887 eigenvalues EBANDS = -2324.99020364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80230389 eV energy without entropy = -416.80602276 energy(sigma->0) = -416.80354352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12419 total energy-change (2. order) :-0.4498248E-01 (-0.4996592E-03) number of electron 674.0000015 magnetization 1.9070124 augmentation part 200.0695955 magnetization 1.7529093 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.464327 electrons x Angstroem Tr[quadrupol] -14409.217186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006307 eV added-field ion interaction -22.267073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15971E+00 rms(broyden)= 0.15971E+00 rms(prec ) = 0.19792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3343 22.1922 2.5358 2.5358 1.8064 1.8064 1.6573 1.6573 1.6251 1.0193 1.0193 0.8422 0.8422 0.6924 0.6924 0.6480 0.6480 0.6117 0.4653 0.4653 0.3561 0.3561 0.3531 0.3358 0.3358 0.1310 0.2966 0.2624 0.2436 0.2436 0.2206 0.2328 0.1924 0.1863 0.1863 0.1719 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.37880132 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399674.76421722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33354926 PAW double counting = 61893.04258429 -60272.07988416 entropy T*S EENTRO = 0.00319564 eigenvalues EBANDS = -2330.11468315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84728637 eV energy without entropy = -416.85048201 energy(sigma->0) = -416.84835158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14193 total energy-change (2. order) :-0.1483315E+00 (-0.1252314E-02) number of electron 674.0000015 magnetization 1.8893084 augmentation part 200.0951591 magnetization 1.6976732 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.392178 electrons x Angstroem Tr[quadrupol] -14408.033442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004500 eV added-field ion interaction -14.126718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11597E+00 rms(broyden)= 0.11596E+00 rms(prec ) = 0.13019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 22.3003 2.7843 1.8042 1.8042 1.9895 1.9895 1.8097 1.8097 1.0409 1.0409 0.8394 0.8394 0.6923 0.6923 0.6634 0.6634 0.6049 0.4815 0.4815 0.3561 0.3561 0.4011 0.3350 0.3350 0.1310 0.2928 0.2928 0.2460 0.2460 0.2402 0.2206 0.2318 0.1924 0.1863 0.1863 0.1719 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.52096426 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399639.33534388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05614478 PAW double counting = 61899.16306445 -60278.18448281 entropy T*S EENTRO = 0.00248717 eigenvalues EBANDS = -2373.57181951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99561789 eV energy without entropy = -416.99810506 energy(sigma->0) = -416.99644695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12515 total energy-change (2. order) :-0.1235444E+00 (-0.4724674E-03) number of electron 674.0000015 magnetization 1.8240518 augmentation part 200.1119052 magnetization 1.6168299 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.337463 electrons x Angstroem Tr[quadrupol] -14406.877937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003332 eV added-field ion interaction -17.190107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97632E-01 rms(broyden)= 0.97631E-01 rms(prec ) = 0.10633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3146 22.4014 3.1302 2.1139 2.1139 1.8102 1.8102 1.7465 1.7465 1.0551 1.0551 0.8341 0.8341 0.6925 0.6925 0.6892 0.6892 0.5530 0.5307 0.5307 0.4525 0.3561 0.3561 0.3484 0.3484 0.3246 0.1310 0.2961 0.2569 0.2455 0.2455 0.2342 0.2206 0.1924 0.1863 0.1863 0.2056 0.1719 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.45874368 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399617.16590268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86209127 PAW double counting = 61902.65203520 -60281.67578676 entropy T*S EENTRO = 0.00254414 eigenvalues EBANDS = -2392.60625483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11916234 eV energy without entropy = -417.12170648 energy(sigma->0) = -417.12001039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) :-0.7489164E-01 (-0.2235831E-03) number of electron 674.0000015 magnetization 1.6961123 augmentation part 200.1241922 magnetization 1.4848542 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.295585 electrons x Angstroem Tr[quadrupol] -14406.199484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002556 eV added-field ion interaction -15.938801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84758E-01 rms(broyden)= 0.84758E-01 rms(prec ) = 0.90915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3109 22.5026 3.3067 2.3282 2.3282 1.8219 1.8219 1.6863 1.6863 1.0668 1.0668 0.8288 0.8288 0.7763 0.7763 0.6932 0.6932 0.5951 0.5951 0.4588 0.4588 0.3561 0.3561 0.4196 0.3379 0.3379 0.1310 0.2982 0.2982 0.2501 0.2458 0.2458 0.2206 0.2320 0.1924 0.1863 0.1863 0.1668 0.1722 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.71082473 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399601.26867549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73951838 PAW double counting = 61904.78831952 -60283.82475850 entropy T*S EENTRO = 0.00231411 eigenvalues EBANDS = -2409.69496437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19405398 eV energy without entropy = -417.19636808 energy(sigma->0) = -417.19482535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12057 total energy-change (2. order) :-0.9537831E-01 (-0.3845973E-03) number of electron 674.0000015 magnetization 1.5965084 augmentation part 200.1440283 magnetization 1.3844180 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.233623 electrons x Angstroem Tr[quadrupol] -14405.217487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001597 eV added-field ion interaction -12.597587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64592E-01 rms(broyden)= 0.64591E-01 rms(prec ) = 0.67435E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3133 22.5179 2.8303 2.8303 2.7452 1.8350 1.8350 1.7312 1.7312 1.0420 1.0420 0.9265 0.9265 0.8306 0.8306 0.6930 0.6930 0.6393 0.6393 0.5510 0.4782 0.4782 0.3561 0.3561 0.3466 0.3466 0.3394 0.1310 0.2971 0.2794 0.2456 0.2456 0.2412 0.2206 0.2315 0.1924 0.1863 0.1863 0.1719 0.1668 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.05299778 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399577.13889086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57617423 PAW double counting = 61908.69872769 -60287.77098014 entropy T*S EENTRO = 0.00224051 eigenvalues EBANDS = -2437.06306915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28943229 eV energy without entropy = -417.29167280 energy(sigma->0) = -417.29017912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12709 total energy-change (2. order) :-0.5640878E-01 (-0.5222561E-03) number of electron 674.0000015 magnetization 1.3431285 augmentation part 200.1664488 magnetization 1.1162151 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.148895 electrons x Angstroem Tr[quadrupol] -14403.924166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000649 eV added-field ion interaction -6.696110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62127E-01 rms(broyden)= 0.62124E-01 rms(prec ) = 0.70955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 22.5488 3.5998 3.5998 1.8454 1.8454 2.0428 1.8477 1.8477 1.1187 1.1187 0.8321 0.8321 0.9504 0.9504 0.6929 0.6929 0.8060 0.6337 0.6337 0.4775 0.4775 0.3561 0.3561 0.4166 0.3378 0.3378 0.3243 0.1310 0.2981 0.2685 0.2452 0.2452 0.2420 0.2206 0.2308 0.1924 0.1863 0.1863 0.1719 0.1666 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.95542323 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399545.39724035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44680968 PAW double counting = 61916.91484776 -60296.04665390 entropy T*S EENTRO = 0.00211588 eigenvalues EBANDS = -2474.57451102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34584107 eV energy without entropy = -417.34795695 energy(sigma->0) = -417.34654636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13709 total energy-change (2. order) : 0.5269055E-01 (-0.9127543E-03) number of electron 674.0000015 magnetization 0.7415220 augmentation part 200.1907692 magnetization 0.5214107 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.024897 electrons x Angstroem Tr[quadrupol] -14401.859675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -1.045404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71007E-01 rms(broyden)= 0.71004E-01 rms(prec ) = 0.87825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 22.8632 5.7246 3.0521 2.4917 2.4917 1.8477 1.8477 1.4287 1.4287 1.2856 0.9338 0.9338 0.8338 0.8338 0.8265 0.6930 0.6930 0.6848 0.6848 0.5439 0.4793 0.4793 0.3561 0.3561 0.3560 0.3431 0.3431 0.1310 0.3024 0.2993 0.2635 0.2443 0.2443 0.2400 0.2206 0.2310 0.1924 0.1863 0.1863 0.1719 0.1666 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60675982 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399499.44682622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40997673 PAW double counting = 61930.33696808 -60309.55797661 entropy T*S EENTRO = 0.00201075 eigenvalues EBANDS = -2525.99743072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29315052 eV energy without entropy = -417.29516127 energy(sigma->0) = -417.29382077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13203 total energy-change (2. order) :-0.6852247E-01 (-0.8209553E-03) number of electron 674.0000015 magnetization 0.2124952 augmentation part 200.2053131 magnetization 0.0826614 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.068369 electrons x Angstroem Tr[quadrupol] -14400.356241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction 5.318517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50560E-01 rms(broyden)= 0.50556E-01 rms(prec ) = 0.58964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4148 23.3591 7.2700 2.8305 2.8305 2.3485 1.8460 1.8460 1.5102 1.5102 1.2863 0.9972 0.9972 0.8340 0.8340 0.6929 0.6929 0.7534 0.7534 0.6659 0.5361 0.5361 0.4649 0.4649 0.3561 0.3561 0.3447 0.3447 0.3399 0.1310 0.3022 0.2888 0.2614 0.2443 0.2443 0.2206 0.2395 0.2311 0.1924 0.1863 0.1863 0.1719 0.1666 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.97056217 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399463.17200606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27331145 PAW double counting = 61940.33458440 -60319.63256166 entropy T*S EENTRO = 0.00178773 eigenvalues EBANDS = -2568.49071868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36167299 eV energy without entropy = -417.36346072 energy(sigma->0) = -417.36226890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11994 total energy-change (2. order) :-0.9697957E-01 (-0.4106900E-03) number of electron 674.0000015 magnetization -0.0491329 augmentation part 200.2073660 magnetization -0.0748116 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.089884 electrons x Angstroem Tr[quadrupol] -14399.925178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction 5.114973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31940E-01 rms(broyden)= 0.31938E-01 rms(prec ) = 0.33480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 23.6078 7.6526 2.8570 2.8570 2.2611 1.8458 1.8458 1.5856 1.5856 1.2261 1.1422 1.1422 0.8341 0.8341 0.6929 0.6929 0.7746 0.7746 0.6536 0.6404 0.6404 0.4737 0.4737 0.3561 0.3561 0.3747 0.3491 0.3371 0.3371 0.1310 0.2986 0.2861 0.2603 0.2444 0.2444 0.2395 0.2206 0.2311 0.1924 0.1863 0.1863 0.1719 0.1666 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.76691845 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399453.70809282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16355936 PAW double counting = 61941.88700347 -60321.22040376 entropy T*S EENTRO = 0.00170978 eigenvalues EBANDS = -2577.70271470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45865257 eV energy without entropy = -417.46036234 energy(sigma->0) = -417.45922249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11810 total energy-change (2. order) :-0.7080816E-01 (-0.4317666E-03) number of electron 674.0000015 magnetization -0.0037467 augmentation part 200.2026578 magnetization 0.0322187 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.069820 electrons x Angstroem Tr[quadrupol] -14399.971694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction 3.139925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25899E-01 rms(broyden)= 0.25899E-01 rms(prec ) = 0.27414E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 23.6901 6.4666 2.9072 2.3517 1.8465 1.8465 1.8274 1.8274 1.1399 1.1399 0.8279 0.8279 0.8104 0.8104 0.6330 0.6330 0.5021 0.5021 0.4522 0.4522 0.4571 0.3662 0.3662 0.3106 0.3106 0.3089 0.2978 0.1546 0.1715 0.1715 0.1665 0.1674 0.1913 0.1913 0.2768 0.2651 0.2518 0.2286 0.2307 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.79196447 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399456.29547794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11208373 PAW double counting = 61942.13379520 -60321.47856341 entropy T*S EENTRO = 0.00171252 eigenvalues EBANDS = -2573.14834295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52946073 eV energy without entropy = -417.53117324 energy(sigma->0) = -417.53003157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11875 total energy-change (2. order) :-0.4970768E-01 (-0.3251285E-03) number of electron 674.0000015 magnetization 0.1344774 augmentation part 200.1849931 magnetization 0.1740776 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.022366 electrons x Angstroem Tr[quadrupol] -14400.478622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.939118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15963E-01 rms(broyden)= 0.15960E-01 rms(prec ) = 0.16837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 23.5092 7.3975 2.9647 1.8512 1.8512 1.9601 1.9601 2.1251 1.2385 1.2385 0.8249 0.8249 0.8709 0.8709 0.6473 0.6473 0.4849 0.4849 0.5170 0.4699 0.4699 0.3986 0.3686 0.3471 0.3101 0.3101 0.3040 0.1561 0.1711 0.1711 0.1665 0.1675 0.1913 0.1913 0.2831 0.2747 0.2526 0.2526 0.2285 0.2309 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59128515 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399470.41259140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10731176 PAW double counting = 61935.83572358 -60315.10345176 entropy T*S EENTRO = 0.00171913 eigenvalues EBANDS = -2556.95253250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57916841 eV energy without entropy = -417.58088754 energy(sigma->0) = -417.57974145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.3964789E-01 (-0.1268327E-03) number of electron 674.0000015 magnetization 0.0723880 augmentation part 200.1801813 magnetization 0.0753719 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.036718 electrons x Angstroem Tr[quadrupol] -14400.305589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 2.856390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15996E-01 rms(broyden)= 0.15996E-01 rms(prec ) = 0.19436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4347 23.6247 8.2545 2.9631 2.2675 2.2675 1.8412 1.8412 1.5419 1.3367 1.3367 0.8245 0.8245 0.9731 0.9731 0.6938 0.6938 0.5492 0.5492 0.5247 0.5247 0.4550 0.4409 0.3749 0.3584 0.1414 0.3435 0.3092 0.3092 0.3025 0.2879 0.1729 0.1729 0.1665 0.1668 0.1910 0.1910 0.2633 0.2285 0.2308 0.2528 0.2513 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.50853290 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399467.49765058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07772820 PAW double counting = 61938.53013808 -60317.78691445 entropy T*S EENTRO = 0.00158085 eigenvalues EBANDS = -2561.80559894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61881629 eV energy without entropy = -417.62039715 energy(sigma->0) = -417.61934324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11898 total energy-change (2. order) :-0.4420888E-01 (-0.2387026E-03) number of electron 674.0000015 magnetization -0.0898755 augmentation part 200.1757617 magnetization -0.0834633 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.029317 electrons x Angstroem Tr[quadrupol] -14400.166110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 1.755774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16887E-01 rms(broyden)= 0.16887E-01 rms(prec ) = 0.20950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4418 23.8858 8.7593 2.9526 2.4311 2.4311 1.8430 1.8430 1.6156 1.6156 1.1477 1.1477 0.8235 0.8235 0.7619 0.7619 0.6509 0.5556 0.5556 0.5868 0.5868 0.4472 0.4472 0.4190 0.1631 0.1631 0.3596 0.3486 0.3099 0.3099 0.3191 0.1657 0.1682 0.1666 0.1902 0.1902 0.2989 0.2846 0.2644 0.2517 0.2517 0.2284 0.2310 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.40793123 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399465.73680637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03919123 PAW double counting = 61938.69557322 -60317.94847340 entropy T*S EENTRO = 0.00158317 eigenvalues EBANDS = -2562.47539190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66302517 eV energy without entropy = -417.66460834 energy(sigma->0) = -417.66355290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11187 total energy-change (2. order) :-0.3775664E-01 (-0.9556173E-04) number of electron 674.0000015 magnetization -0.1094015 augmentation part 200.1771457 magnetization -0.0722239 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.014241 electrons x Angstroem Tr[quadrupol] -14400.166885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.725421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14717E-01 rms(broyden)= 0.14716E-01 rms(prec ) = 0.16963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4427 23.9387 9.2451 2.9533 2.4192 2.4192 1.8340 1.8340 1.7840 1.7840 1.1330 1.1330 0.8245 0.8245 0.8361 0.8361 0.6579 0.6579 0.6084 0.5301 0.5301 0.5289 0.4383 0.4383 0.3943 0.1645 0.1645 0.3580 0.3463 0.3139 0.3139 0.1681 0.1657 0.1666 0.1902 0.1902 0.3092 0.2988 0.2822 0.2614 0.2286 0.2310 0.2538 0.2407 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37759671 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399465.73722935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99725993 PAW double counting = 61935.62817633 -60314.88105986 entropy T*S EENTRO = 0.00164513 eigenvalues EBANDS = -2561.44053834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70078182 eV energy without entropy = -417.70242694 energy(sigma->0) = -417.70133019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10380 total energy-change (2. order) :-0.3098508E-01 (-0.2860142E-04) number of electron 674.0000015 magnetization -0.0110293 augmentation part 200.1789832 magnetization 0.0279399 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.005306 electrons x Angstroem Tr[quadrupol] -14400.142568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.254431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99722E-02 rms(broyden)= 0.99717E-02 rms(prec ) = 0.10231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 20.1070 7.4844 2.4191 2.4191 2.3180 1.6473 1.6473 1.4607 1.4607 0.9783 0.9783 0.7789 0.7789 0.8173 0.7055 0.7055 0.5926 0.5926 0.5357 0.4853 0.4853 0.3794 0.3794 0.3604 0.1374 0.1374 0.3003 0.3003 0.3016 0.1650 0.1672 0.1672 0.2092 0.1898 0.2803 0.2594 0.2294 0.2484 0.2403 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.90661163 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399465.35793734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95987354 PAW double counting = 61933.50812296 -60312.75856286 entropy T*S EENTRO = 0.00170180 eigenvalues EBANDS = -2561.34494426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73176689 eV energy without entropy = -417.73346869 energy(sigma->0) = -417.73233416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10472 total energy-change (2. order) :-0.7701885E-03 (-0.1550750E-04) number of electron 674.0000015 magnetization -0.1016151 augmentation part 200.1796071 magnetization -0.0874733 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.008948 electrons x Angstroem Tr[quadrupol] -14400.063421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.402431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72081E-02 rms(broyden)= 0.72074E-02 rms(prec ) = 0.82635E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 20.3479 8.2028 2.5444 2.5444 2.3238 1.6196 1.6196 1.6289 1.6289 0.9735 0.9735 0.8149 0.8149 0.9563 0.7030 0.7030 0.6032 0.6032 0.5306 0.4898 0.4898 0.0996 0.3944 0.3944 0.3624 0.1638 0.1638 0.1663 0.1663 0.1897 0.2051 0.3168 0.2990 0.2990 0.2932 0.2783 0.2613 0.2289 0.2466 0.2390 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.05461107 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399464.37957079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95878624 PAW double counting = 61933.98644614 -60313.24041437 entropy T*S EENTRO = 0.00172947 eigenvalues EBANDS = -2562.46749249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73253708 eV energy without entropy = -417.73426655 energy(sigma->0) = -417.73311357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11188 total energy-change (2. order) :-0.3873971E-01 (-0.2638454E-04) number of electron 674.0000015 magnetization -0.0089276 augmentation part 200.1802856 magnetization 0.0201059 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.001699 electrons x Angstroem Tr[quadrupol] -14400.072321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.081468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97181E-02 rms(broyden)= 0.97177E-02 rms(prec ) = 0.10996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3754 20.1016 8.6720 2.6378 2.6378 2.4692 1.6927 1.6927 1.6988 1.6988 1.2258 0.9767 0.9767 0.8423 0.8423 0.7069 0.7069 0.6172 0.6172 0.5451 0.5451 0.5300 0.4238 0.0918 0.3781 0.3689 0.3567 0.3123 0.3123 0.1612 0.1658 0.1658 0.1663 0.1924 0.1892 0.2954 0.2796 0.2287 0.2607 0.2385 0.2506 0.2506 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73364999 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399464.60781733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91757933 PAW double counting = 61933.16731621 -60312.43068964 entropy T*S EENTRO = 0.00167865 eigenvalues EBANDS = -2561.90636166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77127680 eV energy without entropy = -417.77295545 energy(sigma->0) = -417.77183635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10746 total energy-change (2. order) :-0.9654756E-02 (-0.2069129E-04) number of electron 674.0000015 magnetization -0.0110639 augmentation part 200.1789921 magnetization -0.0032535 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.005790 electrons x Angstroem Tr[quadrupol] -14400.084884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.450410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31519E-02 rms(broyden)= 0.31508E-02 rms(prec ) = 0.33855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 20.1340 9.3116 2.6647 2.6647 2.5790 1.7076 1.7076 1.8968 1.5212 1.5212 0.9820 0.9820 0.8045 0.8045 0.7018 0.7018 0.6959 0.6338 0.6338 0.5431 0.5146 0.5146 0.0896 0.4036 0.3825 0.3611 0.1588 0.1665 0.1666 0.1666 0.1884 0.1932 0.3290 0.3101 0.3101 0.2982 0.2288 0.2776 0.2376 0.2422 0.2475 0.2568 0.2568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.20177087 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399466.01440499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91177431 PAW double counting = 61932.11480170 -60311.36709619 entropy T*S EENTRO = 0.00172131 eigenvalues EBANDS = -2559.98286620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78093155 eV energy without entropy = -417.78265286 energy(sigma->0) = -417.78150532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8843 total energy-change (2. order) :-0.3364322E-02 (-0.6452892E-05) number of electron 674.0000015 magnetization -0.0142537 augmentation part 200.1798837 magnetization -0.0085727 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.010912 electrons x Angstroem Tr[quadrupol] -14400.081860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.848867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45273E-02 rms(broyden)= 0.45270E-02 rms(prec ) = 0.64699E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 20.2946 9.6214 2.8059 2.7403 2.7403 1.7040 1.7040 2.0937 1.5760 1.5760 0.9935 0.9935 0.7968 0.7968 0.8426 0.7413 0.7413 0.6277 0.6277 0.5615 0.5615 0.5214 0.4617 0.0833 0.3868 0.3819 0.3634 0.1689 0.1689 0.1664 0.1664 0.1887 0.1936 0.3232 0.3097 0.3097 0.2956 0.2759 0.2288 0.2372 0.2590 0.2433 0.2507 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.80331189 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399466.18827959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90744050 PAW double counting = 61931.29001030 -60310.53966980 entropy T*S EENTRO = 0.00171169 eigenvalues EBANDS = -2559.41218850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78429587 eV energy without entropy = -417.78600756 energy(sigma->0) = -417.78486644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8217 total energy-change (2. order) :-0.1647560E-02 (-0.4471821E-05) number of electron 674.0000015 magnetization 0.0022633 augmentation part 200.1803927 magnetization 0.0069002 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.014602 electrons x Angstroem Tr[quadrupol] -14400.086278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -1.266574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62030E-02 rms(broyden)= 0.62028E-02 rms(prec ) = 0.88930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2404 13.2118 8.7102 3.3233 2.5737 2.0401 2.0401 1.4623 1.4623 1.6624 1.0422 1.0422 0.8028 0.8028 0.8593 0.6850 0.6850 0.5959 0.5400 0.5400 0.5336 0.0558 0.4032 0.3634 0.3568 0.1662 0.1662 0.1749 0.1749 0.1892 0.3310 0.2147 0.3026 0.3026 0.2932 0.2768 0.2312 0.2597 0.2494 0.2494 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.38560172 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399466.61924044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90583992 PAW double counting = 61930.85744970 -60310.10525425 entropy T*S EENTRO = 0.00170281 eigenvalues EBANDS = -2558.56541054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78594343 eV energy without entropy = -417.78764625 energy(sigma->0) = -417.78651104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7161 total energy-change (2. order) :-0.4937660E-03 (-0.1958440E-05) number of electron 674.0000015 magnetization 0.0013328 augmentation part 200.1801786 magnetization 0.0015893 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.018094 electrons x Angstroem Tr[quadrupol] -14400.133910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.975706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68633E-02 rms(broyden)= 0.68632E-02 rms(prec ) = 0.98979E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2488 13.2347 9.3300 3.5351 2.5569 2.1034 2.1034 1.4765 1.4765 1.6916 1.0676 1.0676 0.8005 0.8005 0.8616 0.6750 0.6750 0.6544 0.5514 0.5514 0.5146 0.5146 0.0554 0.3963 0.3593 0.3593 0.3259 0.3167 0.1662 0.1662 0.1748 0.1748 0.1889 0.2987 0.2075 0.2764 0.2612 0.2612 0.2315 0.2489 0.2489 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.67646667 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399467.23810103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90714131 PAW double counting = 61931.02755963 -60310.27400224 entropy T*S EENTRO = 0.00171080 eigenvalues EBANDS = -2558.24057998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78643720 eV energy without entropy = -417.78814800 energy(sigma->0) = -417.78700746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6775 total energy-change (2. order) :-0.3166291E-03 (-0.1223219E-05) number of electron 674.0000015 magnetization -0.0001069 augmentation part 200.1798716 magnetization -0.0001258 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.018698 electrons x Angstroem Tr[quadrupol] -14400.162603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.785086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38188E-02 rms(broyden)= 0.38186E-02 rms(prec ) = 0.54054E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2597 13.5064 9.5336 3.7337 2.4955 2.1460 2.1460 2.0803 1.4909 1.4909 1.1688 0.7939 0.7939 0.9704 0.8574 0.8574 0.6976 0.6976 0.5765 0.5765 0.5118 0.5118 0.0550 0.3998 0.3600 0.3600 0.1662 0.1662 0.1748 0.1748 0.1887 0.3238 0.3238 0.3170 0.2047 0.2985 0.2765 0.2584 0.2584 0.2317 0.2389 0.2460 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.86708531 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399467.69318821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90820839 PAW double counting = 61931.28822020 -60310.53532276 entropy T*S EENTRO = 0.00171177 eigenvalues EBANDS = -2557.97683617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78675383 eV energy without entropy = -417.78846560 energy(sigma->0) = -417.78732442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7081 total energy-change (2. order) :-0.2583771E-03 (-0.1825303E-05) number of electron 674.0000015 magnetization 0.0028640 augmentation part 200.1797073 magnetization 0.0024830 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.019130 electrons x Angstroem Tr[quadrupol] -14400.203851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.689087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16748E-02 rms(broyden)= 0.16741E-02 rms(prec ) = 0.18318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2474 13.4032 9.8822 3.7325 2.4623 2.2698 2.0715 2.0715 1.5591 1.5591 1.1329 0.9995 0.7692 0.7692 0.8566 0.8173 0.8173 0.5010 0.5010 0.5872 0.5872 0.5810 0.0168 0.4470 0.3991 0.3569 0.3569 0.3582 0.1662 0.1662 0.1716 0.1887 0.2034 0.2034 0.3095 0.3095 0.2982 0.2762 0.2315 0.2595 0.2552 0.2389 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.96308412 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399468.47417536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90973375 PAW double counting = 61931.59733241 -60310.84421448 entropy T*S EENTRO = 0.00172419 eigenvalues EBANDS = -2557.29386448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78701221 eV energy without entropy = -417.78873640 energy(sigma->0) = -417.78758694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6133 total energy-change (2. order) :-0.3212490E-04 (-0.2740192E-06) number of electron 674.0000015 magnetization 0.0001655 augmentation part 200.1794927 magnetization -0.0004936 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.019707 electrons x Angstroem Tr[quadrupol] -14400.217334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.709856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11753E-02 rms(broyden)= 0.11751E-02 rms(prec ) = 0.13201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2380 13.5141 9.6666 3.7436 2.4237 2.4237 1.6268 1.6268 2.0007 2.0007 1.0949 1.0949 0.6046 0.6046 0.7800 0.7800 0.8361 0.8361 0.8547 0.6129 0.6129 0.5994 0.0230 0.4580 0.4580 0.3942 0.3646 0.3646 0.3205 0.3205 0.1662 0.1662 0.1725 0.1879 0.1904 0.2038 0.2984 0.2924 0.2765 0.2583 0.2583 0.2313 0.2387 0.2440 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.94231476 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399468.76200556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91017229 PAW double counting = 61931.74282615 -60310.98968440 entropy T*S EENTRO = 0.00171960 eigenvalues EBANDS = -2556.98575482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78704433 eV energy without entropy = -417.78876394 energy(sigma->0) = -417.78761753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5629 total energy-change (2. order) : 0.2230769E-04 (-0.1747327E-06) number of electron 674.0000015 magnetization 0.0052204 augmentation part 200.1794201 magnetization 0.0055442 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.020444 electrons x Angstroem Tr[quadrupol] -14400.232283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.736432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85793E-03 rms(broyden)= 0.85756E-03 rms(prec ) = 0.10500E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1522 9.9980 7.9671 3.7698 2.4633 2.1175 1.8084 1.8084 1.2008 1.2008 1.1131 0.7942 0.7942 0.9269 0.9269 0.8331 0.6736 0.6736 0.6345 0.6345 0.0254 0.4990 0.4990 0.3968 0.3652 0.1707 0.1661 0.1661 0.1950 0.2091 0.3258 0.3258 0.3113 0.2970 0.2860 0.2771 0.2648 0.2316 0.2421 0.2486 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.91573721 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399469.05536757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91040210 PAW double counting = 61931.80263435 -60311.04991662 entropy T*S EENTRO = 0.00172088 eigenvalues EBANDS = -2556.66560002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78702202 eV energy without entropy = -417.78874290 energy(sigma->0) = -417.78759565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4845 total energy-change (2. order) :-0.1653786E-04 (-0.1375465E-06) number of electron 674.0000015 magnetization -0.0013537 augmentation part 200.1792843 magnetization -0.0020853 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.021373 electrons x Angstroem Tr[quadrupol] -14400.243941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -0.833656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62720E-03 rms(broyden)= 0.62669E-03 rms(prec ) = 0.75167E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1527 10.4101 7.6024 3.9016 2.2357 2.2357 1.8957 1.8957 1.5131 1.1746 1.1746 1.0562 1.0562 0.8967 0.7337 0.7337 0.6536 0.6536 0.6455 0.6455 0.0264 0.4992 0.4992 0.4341 0.3916 0.3658 0.1707 0.1661 0.1661 0.3262 0.3222 0.1962 0.2074 0.2956 0.2956 0.2314 0.2782 0.2767 0.2618 0.2412 0.2489 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81851256 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399469.39450840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91092154 PAW double counting = 61931.88107256 -60311.12863373 entropy T*S EENTRO = 0.00171900 eigenvalues EBANDS = -2556.22948974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78703856 eV energy without entropy = -417.78875756 energy(sigma->0) = -417.78761156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5069 total energy-change (2. order) :-0.7193303E-04 (-0.1849961E-06) number of electron 674.0000015 magnetization -0.0019698 augmentation part 200.1792996 magnetization -0.0012374 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.021954 electrons x Angstroem Tr[quadrupol] -14400.252356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.921819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82619E-03 rms(broyden)= 0.82580E-03 rms(prec ) = 0.10892E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1558 10.4685 7.5482 4.1971 2.2676 2.2676 2.0025 2.0025 1.7993 1.1604 1.1604 1.1044 1.1044 0.9186 0.7335 0.7335 0.6576 0.6576 0.6641 0.6641 0.0249 0.4910 0.4910 0.5015 0.3938 0.3666 0.3306 0.3204 0.3204 0.1696 0.1660 0.1660 0.1941 0.1941 0.2076 0.2960 0.2315 0.2817 0.2768 0.2650 0.2431 0.2492 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.73034872 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399469.63074394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91094148 PAW double counting = 61931.91318529 -60311.16179675 entropy T*S EENTRO = 0.00172287 eigenvalues EBANDS = -2555.90413581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78711049 eV energy without entropy = -417.78883337 energy(sigma->0) = -417.78768478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4189 total energy-change (2. order) :-0.6985434E-04 (-0.1605096E-06) number of electron 674.0000015 magnetization -0.0013230 augmentation part 200.1792755 magnetization -0.0004902 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.022565 electrons x Angstroem Tr[quadrupol] -14400.253382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.082116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53780E-03 rms(broyden)= 0.53722E-03 rms(prec ) = 0.73604E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 10.5225 7.6762 4.3556 2.4683 2.4683 1.9860 1.7686 1.7686 1.1355 1.1355 1.3024 1.3024 0.9465 0.7336 0.7336 0.7342 0.7342 0.6384 0.6384 0.0235 0.5584 0.5060 0.4802 0.4510 0.3920 0.3666 0.1658 0.1658 0.1700 0.1760 0.3255 0.3255 0.1975 0.2082 0.2990 0.2908 0.2314 0.2788 0.2764 0.2641 0.2425 0.2494 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.57005114 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399469.82187081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91115528 PAW double counting = 61931.92413642 -60311.17313898 entropy T*S EENTRO = 0.00171882 eigenvalues EBANDS = -2555.55259987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78718035 eV energy without entropy = -417.78889917 energy(sigma->0) = -417.78775329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3411 total energy-change (2. order) :-0.5984733E-04 (-0.1040388E-06) number of electron 674.0000015 magnetization -0.0007215 augmentation part 200.1792640 magnetization -0.0001089 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.022828 electrons x Angstroem Tr[quadrupol] -14400.252504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.162835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41958E-03 rms(broyden)= 0.41884E-03 rms(prec ) = 0.58562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1595 10.5418 7.7108 4.4251 2.5512 2.5512 2.0214 1.6341 1.6341 1.5020 1.5020 1.1236 1.1236 0.9990 0.7261 0.7261 0.8304 0.6577 0.6577 0.6971 0.0246 0.5999 0.5399 0.4766 0.4766 0.4200 0.3894 0.3670 0.1733 0.1691 0.1651 0.1657 0.3253 0.3253 0.1970 0.2083 0.2992 0.2919 0.2314 0.2642 0.2762 0.2778 0.2426 0.2492 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.48933151 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399469.90796530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91130413 PAW double counting = 61931.91765761 -60311.16671907 entropy T*S EENTRO = 0.00171926 eigenvalues EBANDS = -2555.38593598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78724020 eV energy without entropy = -417.78895945 energy(sigma->0) = -417.78781328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3616561E-04 (-0.5428375E-07) number of electron 674.0000015 magnetization 0.0013514 augmentation part 200.1792632 magnetization 0.0017955 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.023023 electrons x Angstroem Tr[quadrupol] -14400.249883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.241474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20636E-03 rms(broyden)= 0.20486E-03 rms(prec ) = 0.26615E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0993 10.7753 4.7516 3.8133 2.4329 2.0724 2.0724 1.8781 1.6166 1.1488 1.1488 1.0109 0.9115 0.9115 0.7799 0.0349 0.6457 0.6457 0.6501 0.6150 0.5550 0.4026 0.4026 0.4007 0.1770 0.1648 0.1710 0.1669 0.3535 0.2138 0.3379 0.3262 0.2316 0.2351 0.2462 0.2489 0.2639 0.3047 0.2918 0.2763 0.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.41069209 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399469.94904549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91134413 PAW double counting = 61931.89200137 -60311.14101059 entropy T*S EENTRO = 0.00171816 eigenvalues EBANDS = -2555.26634367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78727636 eV energy without entropy = -417.78899452 energy(sigma->0) = -417.78784908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2654 total energy-change (2. order) :-0.3707502E-04 (-0.2438969E-07) number of electron 674.0000015 magnetization 0.0002952 augmentation part 200.1792557 magnetization 0.0002259 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.023092 electrons x Angstroem Tr[quadrupol] -14400.245113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.314091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15334E-03 rms(broyden)= 0.15132E-03 rms(prec ) = 0.20103E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1072 10.7678 4.7480 3.9944 2.4261 2.4261 2.0223 2.0223 1.6620 1.2335 1.2335 1.0155 1.0155 0.9258 0.7863 0.0340 0.6326 0.6326 0.6461 0.6461 0.5550 0.5194 0.4169 0.3962 0.1769 0.1648 0.1710 0.1670 0.3699 0.2109 0.3523 0.3259 0.3259 0.2317 0.2343 0.2459 0.2491 0.2644 0.2946 0.2946 0.2762 0.2828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.33807571 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399469.94724911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91141473 PAW double counting = 61931.86968724 -60311.11848531 entropy T*S EENTRO = 0.00171628 eigenvalues EBANDS = -2555.19584062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78731344 eV energy without entropy = -417.78902972 energy(sigma->0) = -417.78788553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3188 total energy-change (2. order) :-0.3239896E-04 (-0.4612997E-07) number of electron 674.0000015 magnetization 0.0003229 augmentation part 200.1792787 magnetization 0.0004303 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.023278 electrons x Angstroem Tr[quadrupol] -14400.244407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.394101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10533E-03 rms(broyden)= 0.10239E-03 rms(prec ) = 0.13102E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1124 10.7711 4.8468 4.0290 2.5219 2.5219 1.9631 1.9631 1.6873 1.6873 1.2083 1.0516 1.0516 0.9100 0.7908 0.7908 0.7126 0.6403 0.6403 0.0343 0.5709 0.5437 0.4179 0.4179 0.3895 0.1762 0.1648 0.1704 0.1670 0.3548 0.2036 0.3309 0.3240 0.2308 0.2308 0.3065 0.2943 0.2943 0.2469 0.2480 0.2626 0.2776 0.2739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25806522 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399470.02820308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91148765 PAW double counting = 61931.84150039 -60311.09038083 entropy T*S EENTRO = 0.00171665 eigenvalues EBANDS = -2555.03489947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78734584 eV energy without entropy = -417.78906249 energy(sigma->0) = -417.78791805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.1943260E-04 (-0.1897617E-07) number of electron 674.0000015 magnetization 0.0000443 augmentation part 200.1792857 magnetization 0.0001160 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.023431 electrons x Angstroem Tr[quadrupol] -14400.242818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.473204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88805E-04 rms(broyden)= 0.85299E-04 rms(prec ) = 0.12055E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1297 10.7785 4.9063 4.1772 3.0969 2.5528 2.0857 1.9052 1.9052 1.6891 1.1626 1.1626 1.0042 0.9107 0.9107 0.7664 0.7664 0.6239 0.6239 0.6417 0.0347 0.5708 0.5389 0.4112 0.4112 0.3894 0.1759 0.1649 0.1710 0.1670 0.3557 0.2024 0.3311 0.3245 0.2309 0.2309 0.2944 0.2944 0.2980 0.2456 0.2487 0.2626 0.2773 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.17896216 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399470.08794445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91154888 PAW double counting = 61931.82867935 -60311.07755237 entropy T*S EENTRO = 0.00171739 eigenvalues EBANDS = -2554.89614387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78736527 eV energy without entropy = -417.78908265 energy(sigma->0) = -417.78793773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2673 total energy-change (2. order) :-0.1221048E-04 (-0.1851692E-07) number of electron 674.0000015 magnetization 0.0001367 augmentation part 200.1793059 magnetization 0.0002122 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.023057 electrons x Angstroem Tr[quadrupol] -14400.282970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.692965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33706E-03 rms(broyden)= 0.33613E-03 rms(prec ) = 0.48991E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 10.7744 5.1579 4.1766 3.3238 2.5298 2.1488 1.9082 1.9082 1.7678 1.1906 1.1906 1.0169 1.0169 0.9223 0.7839 0.7839 0.0204 0.6608 0.6212 0.6212 0.6060 0.5471 0.4621 0.4030 0.4030 0.3924 0.1758 0.1649 0.1705 0.1670 0.3548 0.2024 0.3309 0.3230 0.2310 0.2310 0.3087 0.2456 0.2487 0.2626 0.2928 0.2868 0.2768 0.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.95920108 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399470.13089985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91158916 PAW double counting = 61931.82396886 -60311.07285570 entropy T*S EENTRO = 0.00171904 eigenvalues EBANDS = -2555.63346771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78737748 eV energy without entropy = -417.78909652 energy(sigma->0) = -417.78795049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2285 total energy-change (2. order) :-0.2881658E-05 (-0.5875959E-08) number of electron 674.0000015 magnetization 0.0001367 augmentation part 200.1793059 magnetization 0.0002122 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.023045 electrons x Angstroem Tr[quadrupol] -14400.300741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.348813 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.30335377 Ewald energy TEWEN = 349577.40273433 -Hartree energ DENC = -399470.13664425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91159604 PAW double counting = 61931.82332301 -60311.07220320 entropy T*S EENTRO = 0.00171837 eigenvalues EBANDS = -2555.97189175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78738036 eV energy without entropy = -417.78909873 energy(sigma->0) = -417.78795315 -------------------------------------------------------------------------------------------------------- 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 -73.8758 2 -73.8750 3 -73.8777 4 -73.8707 5 -73.8678 6 -73.8531 7 -73.8710 8 -73.8674 9 -73.8553 10 -73.8682 11 -73.8710 12 -73.8706 13 -73.8545 14 -73.8678 15 -73.8681 16 -73.8484 17 -74.3961 18 -74.3890 19 -74.4006 20 -74.3885 21 -74.3944 22 -74.3890 23 -74.3907 24 -74.3637 25 -74.3936 26 -74.3979 27 -74.3872 28 -74.3681 29 -74.4080 30 -74.4022 31 -74.3634 32 -74.4032 33 -74.3878 34 -74.3800 35 -74.3994 36 -74.3867 37 -74.3821 38 -74.3886 39 -74.3884 40 -74.3817 41 -74.3822 42 -74.3924 43 -74.3883 44 -74.3869 45 -74.3840 46 -74.3913 47 -74.3856 48 -74.3782 49 -73.9273 50 -73.8537 51 -74.1944 52 -73.8619 53 -73.8547 54 -73.8786 55 -73.8518 56 -73.8937 57 -73.8571 58 -73.8582 59 -73.8743 60 -73.8872 61 -73.8880 62 -73.8699 63 -73.8950 64 -73.8871 65 -41.1554 66 -40.8532 67 -39.7890 68 -40.6744 69 -77.7085 70 -77.1226 71 -76.2281 72 -76.3332 73 -94.5787 E-fermi : -0.2116 XC(G=0): -5.1667 alpha+bet : -5.3843 Fermi energy: -0.2115920684 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2334 1.00000 2 -22.2452 1.00000 3 -21.4537 1.00000 4 -20.7253 1.00000 5 -10.3355 1.00000 6 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111 -4.6281 1.00000 112 -4.6200 1.00000 113 -4.5826 1.00000 114 -4.5095 1.00000 115 -4.5067 1.00000 116 -4.5029 1.00000 117 -4.5002 1.00000 118 -4.4978 1.00000 119 -4.4432 1.00000 120 -4.2785 1.00000 121 -4.2245 1.00000 122 -4.2193 1.00000 123 -4.2168 1.00000 124 -4.2096 1.00000 125 -4.2066 1.00000 126 -4.2033 1.00000 127 -4.2008 1.00000 128 -4.1978 1.00000 129 -4.1488 1.00000 130 -4.1230 1.00000 131 -4.1179 1.00000 132 -4.1033 1.00000 133 -4.0672 1.00000 134 -4.0599 1.00000 135 -4.0535 1.00000 136 -4.0520 1.00000 137 -4.0477 1.00000 138 -4.0461 1.00000 139 -4.0174 1.00000 140 -3.9129 1.00000 141 -3.9052 1.00000 142 -3.9002 1.00000 143 -3.8989 1.00000 144 -3.8966 1.00000 145 -3.8926 1.00000 146 -3.8871 1.00000 147 -3.8860 1.00000 148 -3.8716 1.00000 149 -3.7819 1.00000 150 -3.7802 1.00000 151 -3.6740 1.00000 152 -3.6701 1.00000 153 -3.6678 1.00000 154 -3.6655 1.00000 155 -3.6605 1.00000 156 -3.6454 1.00000 157 -3.5973 1.00000 158 -3.5900 1.00000 159 -3.5865 1.00000 160 -3.5011 1.00000 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211 -2.9190 1.00000 212 -2.9002 1.00000 213 -2.8982 1.00000 214 -2.8953 1.00000 215 -2.8829 1.00000 216 -2.8618 1.00000 217 -2.8171 1.00000 218 -2.5262 1.00000 219 -2.5216 1.00000 220 -2.5158 1.00000 221 -2.5157 1.00000 222 -2.5112 1.00000 223 -2.5042 1.00000 224 -2.4410 1.00000 225 -2.4403 1.00000 226 -2.4369 1.00000 227 -2.4367 1.00000 228 -2.4359 1.00000 229 -2.4330 1.00000 230 -2.3905 1.00000 231 -2.3873 1.00000 232 -2.3821 1.00000 233 -2.3461 1.00000 234 -2.3334 1.00000 235 -2.3061 1.00000 236 -2.2782 1.00000 237 -2.2501 1.00000 238 -2.2449 1.00000 239 -2.2372 1.00000 240 -2.2361 1.00000 241 -2.2344 1.00000 242 -2.2200 1.00000 243 -2.1542 1.00000 244 -2.1500 1.00000 245 -2.1470 1.00000 246 -2.1442 1.00000 247 -2.1241 1.00000 248 -2.0496 1.00000 249 -1.8723 1.00000 250 -1.8670 1.00000 251 -1.8634 1.00000 252 -1.8424 1.00000 253 -1.8412 1.00000 254 -1.8396 1.00000 255 -1.8121 1.00000 256 -1.7964 1.00000 257 -1.7915 1.00000 258 -1.7783 1.00000 259 -1.7658 1.00000 260 -1.7622 1.00000 261 -1.7606 1.00000 262 -1.7581 1.00000 263 -1.7395 1.00000 264 -1.7354 1.00000 265 -1.7329 1.00000 266 -1.7308 1.00000 267 -1.7272 1.00000 268 -1.7249 1.00000 269 -1.5726 1.00000 270 -1.5676 1.00000 271 -1.5662 1.00000 272 -1.5523 1.00000 273 -1.5386 1.00000 274 -1.5368 1.00000 275 -1.5085 1.00000 276 -1.5029 1.00000 277 -1.4944 1.00000 278 -1.4904 1.00000 279 -1.4849 1.00000 280 -1.4630 1.00000 281 -1.4441 1.00000 282 -1.4405 1.00000 283 -1.4346 1.00000 284 -1.4311 1.00000 285 -1.4251 1.00000 286 -1.4102 1.00000 287 -1.4019 1.00000 288 -1.2864 1.00000 289 -1.2855 1.00000 290 -1.2718 1.00000 291 -1.2694 1.00000 292 -1.2659 1.00000 293 -1.2642 1.00000 294 -1.2567 1.00000 295 -1.1773 1.00000 296 -1.1737 1.00000 297 -1.1620 1.00000 298 -0.9801 1.00000 299 -0.9742 1.00000 300 -0.9499 1.00000 301 -0.7837 1.00000 302 -0.7758 1.00000 303 -0.7550 1.00000 304 -0.7508 1.00000 305 -0.7485 1.00000 306 -0.7456 1.00000 307 -0.6951 1.00000 308 -0.6920 1.00000 309 -0.6662 1.00000 310 -0.5567 1.00000 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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) -37.64711 E6 (eV) : -19.8906 E8 (eV) : -17.7565 % 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 385196.31667384459.35201************ -191.61865 297.43488 129.11511 Hartree395391.41721394813.06955************ -71.96150 208.81425 172.18847 E(xc) -2990.94648 -2991.65849 -3010.63555 -0.48287 0.30807 -0.24862 Local ************************798631.03273 237.21835 -499.87044 -310.37973 n-local 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-.151E+01 -.465E-04 -.521E-04 -.252E-02 ----------------------------------------------------------------------------------------------- -.138E+02 0.959E+01 0.191E+02 0.369E-12 0.853E-13 -.327E-10 0.138E+02 -.959E+01 -.198E+02 -.423E-03 -.387E-03 0.646E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08764 6.40206 29.03759 -0.005803 0.006094 -0.039523 9.70214 8.80174 29.03748 -0.000707 -0.004149 -0.043312 8.31671 6.40201 29.03790 0.004831 0.007489 -0.039485 6.93038 8.80218 29.03570 -0.003369 0.004391 -0.061944 12.47307 4.00086 29.03758 0.003169 0.001129 -0.018877 11.08636 1.60017 29.03524 0.002380 0.007608 -0.050985 9.70205 4.00110 29.03572 0.000497 -0.003975 -0.057121 2.77211 1.60065 29.03745 -0.000994 0.008354 -0.025737 15.24555 8.80365 29.03598 -0.002308 0.001077 -0.049880 13.85954 6.40286 29.03780 -0.003107 -0.002550 -0.018230 12.47401 8.80229 29.03577 0.001739 0.003723 -0.052300 5.54476 6.40262 29.03821 -0.001292 0.001235 -0.023517 8.31769 1.60025 29.03546 -0.000565 0.003644 -0.053176 6.93138 4.00111 29.03806 -0.002857 0.002738 -0.026516 5.54544 1.60035 29.03772 -0.005200 0.003171 -0.021889 4.15867 4.00138 29.03605 -0.005873 0.001301 -0.027400 12.47349 7.19975 2.27499 0.006793 -0.007063 -0.047222 11.08912 4.80185 2.27444 0.007730 -0.009523 -0.052356 9.70234 7.20100 2.27849 0.003806 -0.003521 -0.029835 2.77627 4.79800 2.28318 0.000048 -0.001679 -0.020373 5.54328 0.00007 2.27454 0.000101 -0.002259 -0.049741 4.15718 2.40430 2.28167 0.001724 -0.008783 -0.024577 2.77423 0.00056 2.27375 0.003956 0.001844 -0.056398 1.39326 2.40391 2.27875 0.018514 0.005807 -0.037443 8.31673 4.80230 2.27410 -0.000819 -0.010586 -0.053469 6.93148 7.20126 2.27452 -0.003053 -0.003876 -0.043555 5.54057 4.79874 2.28065 0.005925 -0.003137 -0.036340 4.15856 7.19572 2.27693 0.000842 -0.016752 -0.043507 9.70366 2.39870 2.27441 0.007283 0.007408 -0.046261 8.31753 0.00122 2.27456 -0.004763 -0.006345 -0.053151 6.92573 2.40265 2.27630 -0.012486 0.004681 -0.048886 0.00093 0.00142 2.27376 0.015736 -0.003117 -0.060362 5.53552 3.19874 4.53644 0.014189 -0.003871 0.092884 4.16104 5.58859 4.54293 0.005833 0.016103 0.097756 2.78575 3.20211 4.54968 -0.011600 -0.010789 0.096711 12.47476 5.59693 4.52519 -0.007737 0.002476 0.088285 6.93661 0.79700 4.51883 0.003145 0.000503 0.066774 11.09281 7.99687 4.52257 0.004351 0.004773 0.067442 4.16025 0.79197 4.52264 -0.000712 -0.006243 0.083761 13.86515 7.99734 4.51817 0.002127 0.004014 0.063575 9.70384 5.59309 4.52608 -0.002530 -0.006908 0.070033 8.32234 3.18972 4.51338 -0.006745 0.002431 0.064502 6.93468 5.59961 4.51999 0.008671 0.001857 0.077305 11.09285 3.19334 4.51859 -0.006124 -0.001635 0.071545 8.31636 7.99657 4.52414 -0.007870 0.001392 0.067005 1.38678 0.79779 4.51779 -0.001664 -0.004428 0.067421 5.54295 7.99998 4.51626 0.000444 0.000785 0.059692 9.70481 0.79510 4.52900 0.001739 0.000021 0.057462 6.95832 3.98698 6.78385 -0.005828 -0.012220 -0.062177 5.55754 1.56614 6.81182 -0.001889 0.001288 0.009986 4.16200 3.98103 6.87376 -0.018091 0.005396 0.008243 8.32430 1.58523 6.83187 -0.002647 -0.003385 0.008494 5.56001 6.40726 6.81151 -0.012589 0.000162 0.011867 15.24978 8.79155 6.82468 0.000824 0.001072 0.003327 13.85301 6.40397 6.81826 0.004383 -0.002781 0.008357 12.47982 8.78776 6.82159 -0.001524 0.002066 0.003096 2.76799 1.56740 6.81381 0.002834 0.006873 0.014342 12.45709 3.99087 6.81763 0.003474 -0.001777 0.006748 11.09010 1.58731 6.82425 -0.002101 -0.000269 0.008752 9.70938 3.98833 6.82655 0.005784 0.002955 0.007068 9.70624 8.78258 6.82276 -0.004248 0.000649 0.000333 8.32424 6.39072 6.83649 0.000781 0.002604 0.018346 6.93418 8.78818 6.82103 0.000790 -0.001484 0.000420 11.08818 6.39088 6.82534 -0.001037 -0.001669 -0.000146 7.21785 3.37375 9.61786 0.067410 0.207299 -0.200265 7.22692 4.91087 9.21459 -0.005216 -0.257013 -0.052593 5.16949 4.13701 9.38815 -0.062948 -0.034298 -0.184472 3.77688 4.89363 9.32537 -0.128183 0.095759 0.026993 6.72397 4.21727 9.71598 -0.058463 0.028385 -0.344847 4.20244 4.04055 9.11920 -0.182590 -0.069810 0.017582 8.46132 4.49993 11.74184 0.527220 0.064642 0.200260 6.45110 5.74253 12.50057 -0.116116 0.258982 -0.100920 7.05718 4.49898 12.08108 -0.037425 -0.278288 0.712420 ----------------------------------------------------------------------------------- total drift: -0.000237 0.000255 -0.004309 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4344902403 eV energy without entropy= -455.4362086074 energy(sigma->0) = -455.43506303 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.202 7.793 2 0.375 0.215 7.202 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 7.792 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 7.792 13 0.375 0.214 7.205 7.794 14 0.375 0.214 7.203 7.792 15 0.375 0.214 7.203 7.792 16 0.376 0.213 7.203 7.792 17 0.366 0.275 7.198 7.839 18 0.366 0.275 7.198 7.839 19 0.366 0.275 7.197 7.839 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.839 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.198 7.840 24 0.365 0.274 7.202 7.841 25 0.366 0.275 7.198 7.839 26 0.366 0.275 7.198 7.839 27 0.366 0.274 7.198 7.838 28 0.365 0.274 7.201 7.840 29 0.367 0.275 7.196 7.838 30 0.366 0.275 7.196 7.837 31 0.365 0.274 7.202 7.841 32 0.366 0.275 7.196 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 7.199 7.839 37 0.366 0.274 7.199 7.839 38 0.366 0.274 7.198 7.838 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 0.275 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 7.839 47 0.366 0.274 7.199 7.840 48 0.366 0.274 7.200 7.840 49 0.377 0.223 7.215 7.815 50 0.375 0.214 7.210 7.800 51 0.355 0.239 7.167 7.761 52 0.376 0.216 7.204 7.796 53 0.376 0.215 7.213 7.803 54 0.376 0.215 7.201 7.793 55 0.376 0.215 7.210 7.801 56 0.376 0.217 7.200 7.793 57 0.374 0.212 7.209 7.795 58 0.375 0.213 7.209 7.797 59 0.376 0.215 7.202 7.793 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.201 7.793 62 0.377 0.217 7.204 7.798 63 0.376 0.216 7.200 7.793 64 0.376 0.216 7.200 7.793 65 1.152 0.611 0.347 2.110 66 1.134 0.615 0.338 2.087 67 1.137 0.741 0.337 2.215 68 1.173 0.628 0.352 2.153 69 0.147 0.644 0.000 0.791 70 0.147 0.640 0.000 0.787 71 0.154 0.626 0.000 0.780 72 0.155 0.624 0.000 0.779 73 0.522 0.697 0.114 1.333 -------------------------------------------------- tot 29.43 21.51 462.33 513.27 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): 6579.496 User time (sec): 5262.290 System time (sec): 1317.206 Elapsed time (sec): 6582.166 Maximum memory used (kb): 212936. Average memory used (kb): N/A Minor page faults: 332620 Major page faults: 0 Voluntary context switches: 3365