vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.04 05:59:24 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.666 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.81 19 2.81 2 0.417 0.917 0.999- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.80 26 2.80 19 2.81 4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 6 2.77 2 2.77 3 2.77 32 2.81 23 2.81 26 2.81 5 0.917 0.417 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.80 24 2.81 20 2.82 6 0.916 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.80 32 2.81 24 2.82 7 0.667 0.417 0.999- 14 2.77 6 2.77 5 2.77 13 2.77 3 2.77 1 2.77 25 2.81 18 2.81 29 2.81 8 0.167 0.167 0.999- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.80 24 2.81 22 2.82 9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.81 32 2.81 28 2.82 10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.80 28 2.80 20 2.82 11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.81 21 2.81 17 2.81 12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.80 28 2.80 27 2.82 13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.81 29 2.81 31 2.82 14 0.417 0.417 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80 27 2.81 15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.80 22 2.82 16 0.167 0.417 0.999- 8 2.77 5 2.77 10 2.77 12 2.77 15 2.77 14 2.77 27 2.81 22 2.81 20 2.81 17 0.750 0.750 0.079- 38 2.75 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78 30 2.78 10 2.80 1 2.80 11 2.81 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.78 5 2.80 1 2.81 7 2.81 19 0.500 0.750 0.079- 45 2.75 38 2.75 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.81 3 2.81 2 2.81 20 0.001 0.499 0.079- 36 2.75 22 2.76 34 2.76 24 2.76 27 2.76 28 2.77 35 2.77 18 2.78 17 2.78 16 2.81 5 2.82 10 2.82 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78 22 2.78 15 2.80 2 2.80 11 2.81 22 0.249 0.251 0.079- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 35 2.76 31 2.77 23 2.77 21 2.78 16 2.81 8 2.82 15 2.82 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.76 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.80 2 2.80 4 2.81 24 0.001 0.251 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 35 2.78 29 2.78 32 2.78 8 2.81 5 2.81 6 2.82 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78 27 2.78 14 2.80 3 2.80 7 2.81 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.80 12 2.80 4 2.81 27 0.250 0.500 0.079- 43 2.75 20 2.76 34 2.76 33 2.76 22 2.76 28 2.76 31 2.76 26 2.78 25 2.78 16 2.81 14 2.81 12 2.82 28 0.000 0.749 0.079- 40 2.75 47 2.75 27 2.76 20 2.77 17 2.77 26 2.77 34 2.77 30 2.78 32 2.78 10 2.80 12 2.80 9 2.82 29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.76 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78 31 2.78 6 2.80 13 2.81 7 2.81 30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78 28 2.78 9 2.81 13 2.81 11 2.81 31 0.499 0.250 0.079- 42 2.75 37 2.76 27 2.76 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.82 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.81 9 2.81 4 2.81 33 0.333 0.333 0.156- 35 2.75 22 2.75 34 2.76 27 2.76 49 2.77 31 2.77 39 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.157- 35 2.76 33 2.76 20 2.76 27 2.76 43 2.77 36 2.77 28 2.77 40 2.78 47 2.78 53 2.78 55 2.79 51 2.83 35 0.084 0.333 0.157- 33 2.75 34 2.76 22 2.76 20 2.77 36 2.77 39 2.77 24 2.78 44 2.78 46 2.78 58 2.78 57 2.79 51 2.80 36 0.834 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.78 56 2.81 52 2.81 38 0.584 0.833 0.156- 19 2.75 17 2.75 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.79 61 2.79 64 2.80 39 0.334 0.082 0.156- 21 2.76 22 2.76 23 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.79 57 2.79 61 2.80 40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 38 2.77 37 2.77 36 2.77 34 2.78 55 2.79 56 2.80 54 2.80 41 0.584 0.582 0.156- 18 2.76 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 2.80 42 0.584 0.332 0.156- 29 2.75 31 2.75 49 2.76 25 2.76 37 2.76 48 2.76 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 27 2.75 25 2.76 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.78 33 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 48 2.77 42 2.77 41 2.77 36 2.77 35 2.78 58 2.79 60 2.80 59 2.81 45 0.333 0.833 0.156- 19 2.75 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.79 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.75 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.156- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.79 54 2.80 63 2.80 48 0.834 0.083 0.156- 32 2.76 30 2.76 29 2.76 42 2.76 47 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.79 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.60 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.77 53 2.79 50 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 39 2.79 57 2.79 51 2.79 49 2.80 33 2.80 51 0.168 0.415 0.236- 68 2.65 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.80 33 2.82 34 2.83 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.78 43 2.79 47 2.79 55 2.79 49 2.79 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 34 2.79 58 2.79 36 2.79 53 2.79 40 2.79 51 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.79 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 46 2.79 51 2.79 39 2.79 35 2.79 50 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 44 2.79 55 2.79 51 2.79 36 2.80 57 2.80 59 0.917 0.165 0.235- 52 2.77 58 2.77 57 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 64 2.77 59 2.77 62 2.77 52 2.77 41 2.80 44 2.80 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.79 45 2.80 39 2.80 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.80 43 2.81 45 2.81 63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.79 47 2.80 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 36 2.80 41 2.80 38 2.80 65 0.478 0.352 0.330- 69 1.00 66 1.61 67 2.22 66 0.398 0.514 0.316- 69 1.04 65 1.61 67 2.24 49 2.60 67 0.251 0.432 0.323- 70 1.03 69 1.55 68 1.59 65 2.22 66 2.24 51 2.71 68 0.086 0.512 0.321- 70 0.97 67 1.59 51 2.65 69 0.386 0.438 0.332- 65 1.00 66 1.04 67 1.55 70 0.166 0.422 0.314- 68 0.97 67 1.03 71 0.527 0.470 0.405- 72 0.290 0.592 0.427- 73 0.405 0.470 0.420- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666480580 0.666740540 0.999185510 0.416637140 0.916578140 0.999175260 0.416633910 0.666741250 0.999190270 0.166559980 0.916700670 0.999042260 0.916541600 0.416590890 0.999239470 0.916422780 0.166579640 0.999048730 0.666617730 0.416600410 0.999055520 0.166503740 0.166656700 0.999224880 0.916442200 0.916922280 0.999075670 0.916467340 0.666826090 0.999228680 0.666593980 0.916704360 0.999068580 0.166544140 0.666807020 0.999226150 0.666843260 0.166558130 0.999051160 0.416729830 0.416628040 0.999223940 0.416738710 0.166569080 0.999229860 0.166563210 0.416666070 0.999140850 0.750085700 0.749626620 0.078519650 0.750110800 0.500028250 0.078486770 0.500050790 0.749849360 0.078725700 0.000726900 0.499418760 0.079025490 0.499801950 0.999882460 0.078499350 0.249457100 0.250511330 0.078945120 0.250161380 0.999991660 0.078444220 0.000673400 0.250507710 0.078770910 0.499961570 0.500102680 0.078440890 0.250118020 0.749927030 0.078472420 0.249606900 0.499552730 0.078830780 0.000432030 0.748969940 0.078606880 0.750377620 0.249642960 0.078482000 0.750054220 0.000081990 0.078481470 0.499095600 0.250257850 0.078582170 0.999902860 0.000146420 0.078419680 0.332590930 0.333080300 0.156319940 0.084125290 0.582083150 0.156544780 0.084382350 0.333444250 0.156850810 0.833578530 0.582836670 0.155972390 0.583983070 0.082987640 0.155728690 0.583977490 0.832851100 0.155841180 0.333845010 0.082440440 0.155892810 0.833982100 0.832891570 0.155688820 0.583899290 0.582381600 0.155950680 0.584383940 0.332139760 0.155517710 0.333755760 0.583135650 0.155744380 0.834111150 0.332514500 0.155735650 0.333482270 0.832826080 0.155885780 0.083401140 0.083056280 0.155694900 0.083191330 0.833170860 0.155607440 0.833797690 0.082783950 0.156046010 0.419741590 0.415206610 0.233366040 0.419412980 0.163221110 0.234528440 0.167859440 0.414622440 0.236497670 0.668062170 0.165110320 0.235182570 0.167669660 0.667190550 0.234467240 0.917477920 0.915668370 0.234902300 0.915887750 0.666903680 0.234704210 0.667809850 0.915235850 0.234806300 0.167863800 0.163328840 0.234625610 0.915667220 0.415598600 0.234723180 0.917429180 0.165266810 0.234920130 0.667824480 0.415375530 0.234987170 0.417910850 0.914685980 0.234849330 0.417842860 0.665504170 0.235353590 0.167654170 0.915246310 0.234771760 0.667130830 0.665565100 0.234933590 0.478059870 0.351782560 0.330063710 0.398052310 0.514253330 0.316139510 0.251088460 0.432001290 0.322818440 0.085726960 0.512244450 0.320973660 0.385510090 0.438175480 0.332466440 0.166281170 0.422292280 0.313981200 0.526667670 0.470024920 0.405035400 0.290098060 0.592088280 0.427242960 0.405010510 0.469735720 0.420278600 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66648058 0.66674054 0.99918551 0.41663714 0.91657814 0.99917526 0.41663391 0.66674125 0.99919027 0.16655998 0.91670067 0.99904226 0.91654160 0.41659089 0.99923947 0.91642278 0.16657964 0.99904873 0.66661773 0.41660041 0.99905552 0.16650374 0.16665670 0.99922488 0.91644220 0.91692228 0.99907567 0.91646734 0.66682609 0.99922868 0.66659398 0.91670436 0.99906858 0.16654414 0.66680702 0.99922615 0.66684326 0.16655813 0.99905116 0.41672983 0.41662804 0.99922394 0.41673871 0.16656908 0.99922986 0.16656321 0.41666607 0.99914085 0.75008570 0.74962662 0.07851965 0.75011080 0.50002825 0.07848677 0.50005079 0.74984936 0.07872570 0.00072690 0.49941876 0.07902549 0.49980195 0.99988246 0.07849935 0.24945710 0.25051133 0.07894512 0.25016138 0.99999166 0.07844422 0.00067340 0.25050771 0.07877091 0.49996157 0.50010268 0.07844089 0.25011802 0.74992703 0.07847242 0.24960690 0.49955273 0.07883078 0.00043203 0.74896994 0.07860688 0.75037762 0.24964296 0.07848200 0.75005422 0.00008199 0.07848147 0.49909560 0.25025785 0.07858217 0.99990286 0.00014642 0.07841968 0.33259093 0.33308030 0.15631994 0.08412529 0.58208315 0.15654478 0.08438235 0.33344425 0.15685081 0.83357853 0.58283667 0.15597239 0.58398307 0.08298764 0.15572869 0.58397749 0.83285110 0.15584118 0.33384501 0.08244044 0.15589281 0.83398210 0.83289157 0.15568882 0.58389929 0.58238160 0.15595068 0.58438394 0.33213976 0.15551771 0.33375576 0.58313565 0.15574438 0.83411115 0.33251450 0.15573565 0.33348227 0.83282608 0.15588578 0.08340114 0.08305628 0.15569490 0.08319133 0.83317086 0.15560744 0.83379769 0.08278395 0.15604601 0.41974159 0.41520661 0.23336604 0.41941298 0.16322111 0.23452844 0.16785944 0.41462244 0.23649767 0.66806217 0.16511032 0.23518257 0.16766966 0.66719055 0.23446724 0.91747792 0.91566837 0.23490230 0.91588775 0.66690368 0.23470421 0.66780985 0.91523585 0.23480630 0.16786380 0.16332884 0.23462561 0.91566722 0.41559860 0.23472318 0.91742918 0.16526681 0.23492013 0.66782448 0.41537553 0.23498717 0.41791085 0.91468598 0.23484933 0.41784286 0.66550417 0.23535359 0.16765417 0.91524631 0.23477176 0.66713083 0.66556510 0.23493359 0.47805987 0.35178256 0.33006371 0.39805231 0.51425333 0.31613951 0.25108846 0.43200129 0.32281844 0.08572696 0.51224445 0.32097366 0.38551009 0.43817548 0.33246644 0.16628117 0.42229228 0.31398120 0.52666767 0.47002492 0.40503540 0.29009806 0.59208828 0.42724296 0.40501051 0.46973572 0.42027860 position of ions in cartesian coordinates (Angst): 11.08524638 6.40173399 29.02874711 9.70021938 8.80055896 29.02844933 8.31522527 6.40174081 29.02888540 6.92831816 8.80173544 29.02458535 12.47095582 3.99991286 29.03031478 11.08371361 1.59942058 29.02477332 9.70012764 4.00000427 29.02497059 2.76986340 1.60016048 29.02989091 15.24341582 8.80386323 29.02555600 13.85729882 6.40255540 29.03000131 12.47216557 8.80177087 29.02535001 5.54286959 6.40237230 29.02992780 8.31653120 1.59921405 29.02484392 6.92979865 4.00026956 29.02986360 5.54370776 1.59931919 29.03003559 4.15643717 4.00063470 29.02744963 12.47164282 7.19756776 2.28118507 11.08828502 4.80103976 2.28022982 9.70076553 7.19970640 2.28717131 2.77656199 4.79518772 2.29588094 11.08405265 9.60040848 2.28059530 4.15440295 2.40529381 2.29354599 8.31691796 9.60145696 2.27899364 1.39614288 2.40525906 2.28848477 8.31531812 4.80175441 2.27889690 6.93021646 7.20045216 2.27981292 5.53661231 4.79647404 2.29022414 4.15666728 7.19126262 2.28371931 9.70324489 2.39695613 2.28009124 8.31623063 0.00078723 2.28007584 6.92071488 2.40286002 2.28300142 11.08663468 0.00140586 2.27828070 5.53381636 3.19808284 4.54147099 4.15943751 5.58889293 4.54800313 2.78397020 3.20157732 4.55689404 12.47272773 5.59612788 4.53137382 6.93459973 0.79680890 4.52429375 11.09136845 7.99665069 4.52756186 4.15831069 0.79155494 4.52906183 13.86336890 7.99703926 4.52313543 9.70203631 5.59175850 4.53074310 8.32020645 3.18905221 4.51816427 6.93290005 5.59899854 4.52474958 11.09098440 3.19265029 4.52449596 8.31401430 7.99641045 4.52885760 1.38507843 0.79746795 4.52331207 5.54097495 7.99972087 4.52077115 9.70314029 0.79485316 4.53351266 6.95531011 3.98662165 6.77984588 5.55479782 1.56717353 6.81361640 4.15947958 3.98101272 6.87082728 8.32201927 1.58531285 6.83262045 5.55747420 6.40605478 6.81183839 15.24794776 8.79182377 6.82447793 13.85130308 6.40330039 6.81872294 12.47750518 8.78767091 6.82168890 2.76649442 1.56820791 6.81643942 12.45576095 3.99038535 6.81927406 11.08759386 1.58681540 6.82499594 9.70671670 3.98824354 6.82694361 9.70385179 8.78239132 6.82293903 8.32177108 6.38986294 6.83758899 6.93238716 8.78777135 6.82068543 11.08593964 6.39044796 6.82538698 7.25029100 3.37765328 9.58914623 7.26390377 4.93762240 9.18461466 5.17857019 4.14787639 9.37865368 3.79004772 4.91833406 9.32505837 6.70311567 4.20715810 9.65895133 4.18449884 4.05465497 9.12191056 8.44467142 4.51296168 11.76725451 6.49849995 5.68495755 12.41243765 7.09426749 4.51018491 12.21010621 -------------------------------------------------------------------------------------------------------- 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 4760 (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) : 0.4221455E+04 (-0.2538442E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14410.605971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003498 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64868481 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399726.98728425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98295741 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00305312 eigenvalues EBANDS = 2454.89016117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.45460235 eV energy without entropy = 4221.45154924 energy(sigma->0) = 4221.45358465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.4327059E+04 (-0.3933129E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14410.605971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003498 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64868481 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399726.98728425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98295741 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00063527 eigenvalues EBANDS = -1872.16492616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.60417336 eV energy without entropy = -105.60353809 energy(sigma->0) = -105.60396160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3211951E+03 (-0.3008164E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14410.605971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003498 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64868481 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399726.98728425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98295741 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01535351 eigenvalues EBANDS = -2193.37599728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.79925570 eV energy without entropy = -426.81460921 energy(sigma->0) = -426.80437354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8445054E+01 (-0.8350012E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14410.605971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003498 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64868481 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399726.98728425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98295741 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01500065 eigenvalues EBANDS = -2201.82069862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.24430990 eV energy without entropy = -435.25931055 energy(sigma->0) = -435.24931012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11336 total energy-change (2. order) :-0.2888206E+00 (-0.2881573E+00) number of electron 674.0000014 magnetization 69.8788007 augmentation part 188.3882985 magnetization 53.6132851 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14410.605971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10314E+02 rms(broyden)= 0.10314E+02 rms(prec ) = 0.10387E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64868481 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399726.98728425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.98295741 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01497316 eigenvalues EBANDS = -2202.10949174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.53313052 eV energy without entropy = -435.54810368 energy(sigma->0) = -435.53812157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9702 total energy-change (2. order) : 0.5000663E+02 (-0.1105561E+02) number of electron 674.0000015 magnetization 66.8249747 augmentation part 199.2385584 magnetization 48.6917519 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.652094 electrons x Angstroem Tr[quadrupol] -14396.315890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012440 eV added-field ion interaction 13.739636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71750E+01 rms(broyden)= 0.71745E+01 rms(prec ) = 0.74980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9926 0.9926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.37937833 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -398874.30403050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.24980581 PAW double counting = 52360.95989856 -50653.01876206 entropy T*S EENTRO = 0.00480736 eigenvalues EBANDS = -2933.86269976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.52649586 eV energy without entropy = -385.53130322 energy(sigma->0) = -385.52809831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10647 total energy-change (2. order) :-0.2540254E+03 (-0.2751659E+02) number of electron 674.0000013 magnetization 64.9807011 augmentation part 187.0904593 magnetization 44.1401614 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -4.692302 electrons x Angstroem Tr[quadrupol] -14418.883500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.644140 eV added-field ion interaction -112.867032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11961E+02 rms(broyden)= 0.11960E+02 rms(prec ) = 0.15302E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7405 1.2332 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1240.14101041 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399813.19615384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.11621679 PAW double counting = 57320.64426550 -55652.42710712 entropy T*S EENTRO = 0.00430745 eigenvalues EBANDS = -2070.89956301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -639.55191741 eV energy without entropy = -639.55622486 energy(sigma->0) = -639.55335323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10337 total energy-change (2. order) : 0.1025809E+03 (-0.1279545E+02) number of electron 674.0000015 magnetization 62.6867515 augmentation part 196.6356136 magnetization 49.7769642 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.873677 electrons x Angstroem Tr[quadrupol] -14419.269819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.438991 eV added-field ion interaction 139.406672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94992E+01 rms(broyden)= 0.94988E+01 rms(prec ) = 0.11556E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7159 1.5746 0.4073 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1492.61986339 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399405.07456493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.33521526 PAW double counting = 59813.92444283 -58174.24695566 entropy T*S EENTRO = 0.00008147 eigenvalues EBANDS = -2600.59417938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -536.97099060 eV energy without entropy = -536.97107207 energy(sigma->0) = -536.97101776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) : 0.1503003E+03 (-0.6486620E+01) number of electron 674.0000015 magnetization 60.2145221 augmentation part 202.4131873 magnetization 47.0270413 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.421981 electrons x Angstroem Tr[quadrupol] -14396.487160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005209 eV added-field ion interaction 11.409219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40401E+01 rms(broyden)= 0.40397E+01 rms(prec ) = 0.49382E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7577 1.8998 0.5546 0.4381 0.1384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.05619191 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -398831.32658998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.95963840 PAW double counting = 62208.89539992 -60594.45988151 entropy T*S EENTRO = -0.02596915 eigenvalues EBANDS = -2873.83455165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.67065564 eV energy without entropy = -386.64468650 energy(sigma->0) = -386.66199926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10071 total energy-change (2. order) : 0.1330212E+02 (-0.2327300E+01) number of electron 674.0000015 magnetization 58.2392032 augmentation part 201.3278438 magnetization 42.0356476 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.267953 electrons x Angstroem Tr[quadrupol] -14408.078786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002101 eV added-field ion interaction -9.643162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19203E+01 rms(broyden)= 0.19201E+01 rms(prec ) = 0.20193E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7664 2.0694 0.5905 0.5905 0.4430 0.1387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.00691999 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399187.04065429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.04030130 PAW double counting = 62762.36809129 -61141.32546345 entropy T*S EENTRO = -0.01476509 eigenvalues EBANDS = -2493.46807573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.36853958 eV energy without entropy = -373.35377449 energy(sigma->0) = -373.36361788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) :-0.6151988E+01 (-0.7172803E+00) number of electron 674.0000015 magnetization 57.2436069 augmentation part 201.0211033 magnetization 41.4093865 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.402234 electrons x Angstroem Tr[quadrupol] -14409.320989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004733 eV added-field ion interaction 15.675792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25828E+01 rms(broyden)= 0.25827E+01 rms(prec ) = 0.29952E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6976 2.0886 0.5744 0.5744 0.5127 0.1394 0.2958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.32324128 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399208.66355072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.26149024 PAW double counting = 63217.54177400 -61599.51741220 entropy T*S EENTRO = 0.00391360 eigenvalues EBANDS = -2498.53509049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.52052788 eV energy without entropy = -379.52444148 energy(sigma->0) = -379.52183241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9940 total energy-change (2. order) : 0.4386460E+01 (-0.2293787E+00) number of electron 674.0000015 magnetization 56.3492858 augmentation part 201.0986445 magnetization 40.5572805 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.419039 electrons x Angstroem Tr[quadrupol] -14407.486479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005137 eV added-field ion interaction 11.329670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15931E+01 rms(broyden)= 0.15930E+01 rms(prec ) = 0.18057E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6716 2.0578 0.6845 0.6845 0.4410 0.4410 0.1391 0.2532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.97671534 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399183.26874408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.34193148 PAW double counting = 63302.49227156 -61685.06269552 entropy T*S EENTRO = -0.00430540 eigenvalues EBANDS = -2515.67434773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.13406795 eV energy without entropy = -375.12976256 energy(sigma->0) = -375.13263282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) :-0.1916902E+01 (-0.9299210E-01) number of electron 674.0000015 magnetization 54.4499949 augmentation part 200.9656769 magnetization 37.9167807 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.510311 electrons x Angstroem Tr[quadrupol] -14407.613757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007619 eV added-field ion interaction 18.365166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11963E+01 rms(broyden)= 0.11963E+01 rms(prec ) = 0.13405E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6716 2.0058 0.8944 0.8944 0.4302 0.4302 0.1392 0.3372 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.00972979 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399192.12091905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.58650502 PAW double counting = 63228.63301554 -61609.95503481 entropy T*S EENTRO = 0.00173614 eigenvalues EBANDS = -2515.27110875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.05096972 eV energy without entropy = -377.05270586 energy(sigma->0) = -377.05154843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10550 total energy-change (2. order) :-0.4499976E+01 (-0.1216849E+00) number of electron 674.0000015 magnetization 51.5171626 augmentation part 200.8049679 magnetization 35.5489834 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.467067 electrons x Angstroem Tr[quadrupol] -14406.666091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006382 eV added-field ion interaction 14.021774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10853E+01 rms(broyden)= 0.10852E+01 rms(prec ) = 0.11775E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6963 1.6927 1.2252 1.2252 0.5281 0.5281 0.1392 0.3880 0.3292 0.2110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.66757378 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399199.35218330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.92718609 PAW double counting = 63109.20056299 -61488.59268501 entropy T*S EENTRO = -0.00459798 eigenvalues EBANDS = -2507.46190857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.55094560 eV energy without entropy = -381.54634763 energy(sigma->0) = -381.54941294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10519 total energy-change (2. order) :-0.5617060E+01 (-0.1150919E+00) number of electron 674.0000015 magnetization 50.1709612 augmentation part 200.5610877 magnetization 34.5894780 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.344372 electrons x Angstroem Tr[quadrupol] -14408.214661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003469 eV added-field ion interaction 20.613168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10823E+01 rms(broyden)= 0.10823E+01 rms(prec ) = 0.12701E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6796 1.5986 1.5986 0.9967 0.5610 0.5610 0.4744 0.1392 0.3306 0.3153 0.2199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.26188105 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399251.33520208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.59037309 PAW double counting = 63036.54254532 -61413.86617766 entropy T*S EENTRO = -0.01306674 eigenvalues EBANDS = -2466.41346472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.16800535 eV energy without entropy = -387.15493861 energy(sigma->0) = -387.16364977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10198 total energy-change (2. order) :-0.1014478E+01 (-0.4401701E-01) number of electron 674.0000015 magnetization 47.6635807 augmentation part 200.3712230 magnetization 32.3791687 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.411993 electrons x Angstroem Tr[quadrupol] -14409.450215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004966 eV added-field ion interaction 17.285350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75876E+00 rms(broyden)= 0.75874E+00 rms(prec ) = 0.78196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7126 1.8786 1.8786 0.9229 0.5985 0.5985 0.6482 0.3552 0.3552 0.1392 0.2505 0.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.93256693 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399288.27474139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.75465953 PAW double counting = 63083.00795087 -61460.24847397 entropy T*S EENTRO = -0.00299683 eigenvalues EBANDS = -2426.41655451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.18248297 eV energy without entropy = -388.17948614 energy(sigma->0) = -388.18148403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10981 total energy-change (2. order) :-0.3747524E+01 (-0.6009106E-01) number of electron 674.0000015 magnetization 44.7109032 augmentation part 200.4268936 magnetization 30.1614438 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.288027 electrons x Angstroem Tr[quadrupol] -14409.812852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002427 eV added-field ion interaction 17.240503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85372E+00 rms(broyden)= 0.85371E+00 rms(prec ) = 0.98169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7089 1.9090 1.9090 0.8421 0.8421 0.6693 0.6693 0.3957 0.3957 0.1392 0.3022 0.2166 0.2166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.89025873 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399298.89991682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.24584875 PAW double counting = 63157.92659454 -61535.88403021 entropy T*S EENTRO = -0.00954038 eigenvalues EBANDS = -2416.26432749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.93000649 eV energy without entropy = -391.92046611 energy(sigma->0) = -391.92682636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11197 total energy-change (2. order) :-0.1996412E+01 (-0.6720238E-01) number of electron 674.0000015 magnetization 38.9343507 augmentation part 200.3480173 magnetization 24.9725628 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.281498 electrons x Angstroem Tr[quadrupol] -14411.198136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002318 eV added-field ion interaction 11.810382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56770E+00 rms(broyden)= 0.56768E+00 rms(prec ) = 0.59157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7857 2.5828 1.9912 1.0789 1.0789 0.6113 0.6113 0.6586 0.3662 0.3662 0.1392 0.3018 0.2138 0.2138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.46024621 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399336.24452986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.89695531 PAW double counting = 63231.27518579 -61609.87604742 entropy T*S EENTRO = -0.01461722 eigenvalues EBANDS = -2373.48871762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.92641842 eV energy without entropy = -393.91180120 energy(sigma->0) = -393.92154601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12681 total energy-change (2. order) :-0.6022582E+01 (-0.2335892E+00) number of electron 674.0000015 magnetization 34.5340147 augmentation part 200.2223725 magnetization 22.7041559 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.064205 electrons x Angstroem Tr[quadrupol] -14413.986367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction 3.076894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55840E+00 rms(broyden)= 0.55838E+00 rms(prec ) = 0.58400E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8261 3.1897 2.1671 1.1791 1.1791 0.5997 0.5997 0.6598 0.1392 0.3968 0.3968 0.3437 0.2893 0.2124 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.72895576 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399403.65299869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.86809691 PAW double counting = 63189.94357600 -61568.18062397 entropy T*S EENTRO = -0.02043250 eigenvalues EBANDS = -2299.70068001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.94900009 eV energy without entropy = -399.92856759 energy(sigma->0) = -399.94218926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12338 total energy-change (2. order) :-0.4131530E+01 (-0.1431951E+00) number of electron 674.0000015 magnetization 28.8962646 augmentation part 200.1077247 magnetization 18.8002435 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.174879 electrons x Angstroem Tr[quadrupol] -14415.619525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000895 eV added-field ion interaction -7.858891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62429E+00 rms(broyden)= 0.62427E+00 rms(prec ) = 0.71931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8970 4.3750 2.2493 1.3120 1.3120 0.6111 0.6111 0.5750 0.5750 0.3734 0.3734 0.1392 0.2980 0.2099 0.2203 0.2203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.79239694 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399444.21634507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.11920709 PAW double counting = 63088.57795288 -61466.07387582 entropy T*S EENTRO = -0.01334506 eigenvalues EBANDS = -2250.33162787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.08053051 eV energy without entropy = -404.06718546 energy(sigma->0) = -404.07608216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12820 total energy-change (2. order) :-0.3571394E+01 (-0.1861357E+00) number of electron 674.0000015 magnetization 24.5975828 augmentation part 199.9249447 magnetization 16.6185808 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.380870 electrons x Angstroem Tr[quadrupol] -14418.372582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004244 eV added-field ion interaction -17.115951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52106E+00 rms(broyden)= 0.52105E+00 rms(prec ) = 0.57076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9357 5.3247 2.2981 1.3629 1.3629 0.6120 0.6120 0.5643 0.5643 0.4960 0.1392 0.3504 0.3504 0.3070 0.2205 0.2108 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.53198746 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399499.78895889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.61550274 PAW double counting = 62972.06719350 -61348.92428018 entropy T*S EENTRO = -0.02257483 eigenvalues EBANDS = -2187.19590048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.65192429 eV energy without entropy = -407.62934945 energy(sigma->0) = -407.64439934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11964 total energy-change (2. order) :-0.2594176E+01 (-0.9879457E-01) number of electron 674.0000015 magnetization 23.1946330 augmentation part 199.8329103 magnetization 17.2187976 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.522788 electrons x Angstroem Tr[quadrupol] -14420.426883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007996 eV added-field ion interaction -20.374017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51933E+00 rms(broyden)= 0.51933E+00 rms(prec ) = 0.54588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8970 5.3984 2.3220 1.3705 1.3705 0.6052 0.6052 0.5649 0.5649 0.5315 0.3555 0.3555 0.3073 0.1392 0.2268 0.2100 0.1989 0.1229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.27017012 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399529.80108337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.61201663 PAW double counting = 62880.01964822 -61256.64075685 entropy T*S EENTRO = -0.03220435 eigenvalues EBANDS = -2154.73899680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.24610001 eV energy without entropy = -410.21389566 energy(sigma->0) = -410.23536522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10732 total energy-change (2. order) :-0.1064018E+01 (-0.1350914E-01) number of electron 674.0000015 magnetization 22.3961309 augmentation part 199.8274805 magnetization 17.1450819 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.590107 electrons x Angstroem Tr[quadrupol] -14420.845384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010188 eV added-field ion interaction -21.236901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54382E+00 rms(broyden)= 0.54382E+00 rms(prec ) = 0.59769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8778 5.2850 2.2868 1.3559 1.3559 0.5115 0.6073 0.6073 0.6091 0.6091 0.5524 0.3644 0.3644 0.1392 0.3032 0.2463 0.2114 0.2114 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.40509348 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399531.41869826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.69375759 PAW double counting = 62846.31213122 -61222.91892545 entropy T*S EENTRO = -0.02836592 eigenvalues EBANDS = -2152.42021687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31011780 eV energy without entropy = -411.28175188 energy(sigma->0) = -411.30066249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10638 total energy-change (2. order) :-0.2019735E+00 (-0.4488184E-02) number of electron 674.0000015 magnetization 24.8461945 augmentation part 199.8197957 magnetization 20.0325690 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.608324 electrons x Angstroem Tr[quadrupol] -14421.175065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010826 eV added-field ion interaction -21.892504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54035E+00 rms(broyden)= 0.54035E+00 rms(prec ) = 0.58059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9412 5.4862 2.2043 1.9201 1.3324 1.3324 0.7108 0.7108 0.6171 0.6171 0.6088 0.3767 0.3767 0.1392 0.3034 0.3034 0.2351 0.2162 0.2107 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.74885250 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399535.48384455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.53209840 PAW double counting = 62830.74876414 -61207.33424337 entropy T*S EENTRO = -0.02679614 eigenvalues EBANDS = -2147.76202865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.51209127 eV energy without entropy = -411.48529513 energy(sigma->0) = -411.50315922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11517 total energy-change (2. order) : 0.5330391E+00 (-0.1384987E-01) number of electron 674.0000015 magnetization 27.5340011 augmentation part 199.8415583 magnetization 21.2792205 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.538258 electrons x Angstroem Tr[quadrupol] -14420.768928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008476 eV added-field ion interaction -17.764984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51916E+00 rms(broyden)= 0.51916E+00 rms(prec ) = 0.54327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9834 5.6329 3.0479 2.2072 1.3340 1.3340 0.7895 0.7895 0.6172 0.6172 0.6146 0.4022 0.4022 0.1392 0.3421 0.3104 0.2674 0.2204 0.2152 0.2047 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.87872262 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399533.49150398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.02139049 PAW double counting = 62881.45827288 -61258.19990612 entropy T*S EENTRO = -0.03089800 eigenvalues EBANDS = -2153.68023649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.97905220 eV energy without entropy = -410.94815420 energy(sigma->0) = -410.96875287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11657 total energy-change (2. order) : 0.3690527E+00 (-0.1234415E-01) number of electron 674.0000015 magnetization 31.6183090 augmentation part 199.8706651 magnetization 23.8156780 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.508618 electrons x Angstroem Tr[quadrupol] -14420.259413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007568 eV added-field ion interaction -15.269174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48416E+00 rms(broyden)= 0.48416E+00 rms(prec ) = 0.50923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0589 5.7835 4.7497 2.2566 1.3803 1.3803 0.8901 0.8901 0.6162 0.6162 0.5707 0.5707 0.3752 0.3752 0.1392 0.3173 0.2909 0.2358 0.2122 0.2122 0.1948 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.37543998 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399527.55589786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.43283798 PAW double counting = 62908.90349321 -61285.77790661 entropy T*S EENTRO = -0.01923019 eigenvalues EBANDS = -2162.03384243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.60999951 eV energy without entropy = -410.59076932 energy(sigma->0) = -410.60358945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12061 total energy-change (2. order) : 0.3339446E+00 (-0.1646308E-01) number of electron 674.0000015 magnetization 35.4724568 augmentation part 199.9213750 magnetization 26.0367056 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.509433 electrons x Angstroem Tr[quadrupol] -14419.403361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007592 eV added-field ion interaction -13.773677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57381E+00 rms(broyden)= 0.57381E+00 rms(prec ) = 0.62488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0722 5.9699 5.6280 2.2792 1.3946 1.3946 0.9173 0.9173 0.6153 0.6153 0.5679 0.5679 0.3735 0.3735 0.3213 0.2926 0.1392 0.2268 0.2268 0.2101 0.2185 0.1814 0.1578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.87091333 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399512.49676398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.01349036 PAW double counting = 62913.45070258 -61290.44972263 entropy T*S EENTRO = -0.00786349 eigenvalues EBANDS = -2178.72191748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.27605492 eV energy without entropy = -410.26819142 energy(sigma->0) = -410.27343375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11458 total energy-change (2. order) : 0.9107373E+00 (-0.1154021E-01) number of electron 674.0000015 magnetization 23.9765113 augmentation part 199.9064800 magnetization 13.6712456 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.466241 electrons x Angstroem Tr[quadrupol] -14418.996829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006360 eV added-field ion interaction -12.605903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69423E+00 rms(broyden)= 0.69422E+00 rms(prec ) = 0.70721E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0203 7.9294 2.2337 1.6066 1.6066 1.4626 1.4626 0.9386 0.9386 0.6146 0.6146 0.6110 0.6110 0.3699 0.3699 0.3555 0.1392 0.3033 0.2765 0.2362 0.2155 0.2098 0.1832 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.03991968 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399510.44375848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.12793663 PAW double counting = 62929.54635546 -61306.52790454 entropy T*S EENTRO = -0.00433763 eigenvalues EBANDS = -2182.16863515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.36531763 eV energy without entropy = -409.36098000 energy(sigma->0) = -409.36387176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15099 total energy-change (2. order) :-0.2232973E+01 (-0.1313016E+00) number of electron 674.0000015 magnetization 18.7253098 augmentation part 199.9130657 magnetization 12.1748622 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.604216 electrons x Angstroem Tr[quadrupol] -14422.053108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010681 eV added-field ion interaction -18.139122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57137E+00 rms(broyden)= 0.57134E+00 rms(prec ) = 0.60053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1761 11.0481 2.2412 1.9461 1.9461 1.6473 1.6473 0.9841 0.9841 0.6204 0.6204 0.6305 0.6305 0.4918 0.3793 0.3793 0.1392 0.3221 0.3001 0.2599 0.2225 0.2172 0.2084 0.1835 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.50237971 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399537.01991973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.68405635 PAW double counting = 62813.37929729 -61190.61336168 entropy T*S EENTRO = -0.02836932 eigenvalues EBANDS = -2149.56747980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.59829077 eV energy without entropy = -411.56992146 energy(sigma->0) = -411.58883433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13401 total energy-change (2. order) :-0.1450841E+01 (-0.3454347E-01) number of electron 674.0000015 magnetization 13.2761467 augmentation part 199.9027878 magnetization 9.0502085 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.697369 electrons x Angstroem Tr[quadrupol] -14422.737810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014228 eV added-field ion interaction -23.016348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60447E+00 rms(broyden)= 0.60446E+00 rms(prec ) = 0.61795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2596 13.5455 2.0451 2.0451 2.1962 1.7387 1.7387 1.0199 1.0199 0.6253 0.6253 0.6229 0.6229 0.5025 0.3894 0.3894 0.1392 0.3390 0.3159 0.2996 0.2565 0.2271 0.2165 0.2087 0.1834 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.62160668 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399528.81077223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.07292594 PAW double counting = 62766.08994772 -61143.49103883 entropy T*S EENTRO = -0.02496731 eigenvalues EBANDS = -2152.57193994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.04913156 eV energy without entropy = -413.02416426 energy(sigma->0) = -413.04080913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12281 total energy-change (2. order) :-0.1428060E+01 (-0.2048578E-01) number of electron 674.0000015 magnetization 8.0376513 augmentation part 199.9006420 magnetization 5.7744524 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.723561 electrons x Angstroem Tr[quadrupol] -14423.180051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015316 eV added-field ion interaction -19.563118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54633E+00 rms(broyden)= 0.54632E+00 rms(prec ) = 0.55802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3262 16.1126 2.0030 2.0030 2.1257 1.7763 1.7763 1.0280 1.0280 0.6677 0.6677 0.6070 0.6070 0.5000 0.5000 0.3938 0.3558 0.3558 0.1392 0.3012 0.2730 0.2512 0.2230 0.2166 0.2084 0.1834 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.07374760 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399511.67024485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.44174399 PAW double counting = 62753.58862658 -61131.19468806 entropy T*S EENTRO = 0.00421370 eigenvalues EBANDS = -2172.78569727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47719191 eV energy without entropy = -414.48140561 energy(sigma->0) = -414.47859648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11625 total energy-change (2. order) :-0.8461667E+00 (-0.1291925E-01) number of electron 674.0000015 magnetization 5.1467878 augmentation part 199.9455365 magnetization 3.7761559 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.737936 electrons x Angstroem Tr[quadrupol] -14423.494146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015931 eV added-field ion interaction -17.750065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35930E+00 rms(broyden)= 0.35929E+00 rms(prec ) = 0.37469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 16.9328 1.9649 1.9649 2.0877 1.7888 1.7888 1.0227 1.0227 0.6968 0.6968 0.6015 0.6015 0.4933 0.4933 0.4230 0.3522 0.3522 0.1392 0.2989 0.2875 0.2573 0.2223 0.2163 0.2082 0.1840 0.1778 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.88618639 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399495.24129442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41577362 PAW double counting = 62738.42292207 -61116.21774195 entropy T*S EENTRO = 0.01566174 eigenvalues EBANDS = -2190.66997250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32335865 eV energy without entropy = -415.33902039 energy(sigma->0) = -415.32857923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10642 total energy-change (2. order) :-0.2200773E+00 (-0.4339700E-02) number of electron 674.0000015 magnetization 4.9179156 augmentation part 199.9855287 magnetization 3.9924165 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.738938 electrons x Angstroem Tr[quadrupol] -14423.465480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015974 eV added-field ion interaction -17.774163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24863E+00 rms(broyden)= 0.24863E+00 rms(prec ) = 0.26279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2855 17.0352 1.9876 1.9876 2.0512 1.7993 1.7993 1.0088 1.0088 0.6620 0.6620 0.6166 0.6166 0.4840 0.4840 0.4726 0.3856 0.3856 0.1392 0.3207 0.3207 0.2994 0.2556 0.2292 0.2165 0.2091 0.1776 0.1833 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.86204517 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399481.77673054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.05611165 PAW double counting = 62737.32445394 -61115.29893043 entropy T*S EENTRO = 0.00835150 eigenvalues EBANDS = -2203.78384362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54343593 eV energy without entropy = -415.55178744 energy(sigma->0) = -415.54621977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.7042701E-01 (-0.8680573E-03) number of electron 674.0000015 magnetization 5.2317200 augmentation part 200.0032099 magnetization 4.3724976 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.721674 electrons x Angstroem Tr[quadrupol] -14423.219872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015237 eV added-field ion interaction -17.358890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22707E+00 rms(broyden)= 0.22707E+00 rms(prec ) = 0.24354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3291 17.8149 2.0500 2.0500 2.0535 2.0535 1.6483 1.0381 1.0381 0.9538 0.9538 0.7079 0.7079 0.6196 0.6196 0.4948 0.4948 0.3786 0.3786 0.1392 0.3257 0.3074 0.2826 0.2537 0.2246 0.2166 0.2085 0.1834 0.1776 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.27805586 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399473.33614535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.93811030 PAW double counting = 62749.93479142 -61128.04294242 entropy T*S EENTRO = 0.00694869 eigenvalues EBANDS = -2212.45778784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61386294 eV energy without entropy = -415.62081163 energy(sigma->0) = -415.61617917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11288 total energy-change (2. order) :-0.3278714E+00 (-0.2010566E-02) number of electron 674.0000015 magnetization 3.6614867 augmentation part 200.0465469 magnetization 2.7981122 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.648791 electrons x Angstroem Tr[quadrupol] -14422.022718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012315 eV added-field ion interaction -15.605802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19632E+00 rms(broyden)= 0.19632E+00 rms(prec ) = 0.21116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 20.1561 2.3458 2.3458 1.8016 1.8016 1.3579 1.3579 1.3842 0.9255 0.9255 0.7501 0.7501 0.6081 0.6081 0.5545 0.5545 0.3801 0.3801 0.3578 0.1392 0.3265 0.3003 0.2722 0.2509 0.2241 0.2167 0.2085 0.1834 0.1777 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.03406567 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399439.74148086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44045547 PAW double counting = 62796.29961669 -61174.85914555 entropy T*S EENTRO = 0.00666691 eigenvalues EBANDS = -2247.18701909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94173436 eV energy without entropy = -415.94840127 energy(sigma->0) = -415.94395666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11947 total energy-change (2. order) :-0.3389319E+00 (-0.3336996E-02) number of electron 674.0000015 magnetization 2.4773396 augmentation part 200.1340903 magnetization 1.9110936 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.569967 electrons x Angstroem Tr[quadrupol] -14420.548199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009504 eV added-field ion interaction -13.709786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12842E+00 rms(broyden)= 0.12841E+00 rms(prec ) = 0.13755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4262 21.5132 2.5127 2.5127 1.7177 1.7177 1.4406 1.4406 1.4278 0.9886 0.9886 0.7619 0.7619 0.6104 0.6104 0.5956 0.5956 0.4707 0.3816 0.3816 0.1392 0.3347 0.3140 0.2968 0.2668 0.2514 0.2244 0.2166 0.2085 0.1834 0.1776 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.93289206 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399391.29062914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.81314197 PAW double counting = 62819.22844537 -61198.25604478 entropy T*S EENTRO = 0.00391693 eigenvalues EBANDS = -2296.77749502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28066621 eV energy without entropy = -416.28458314 energy(sigma->0) = -416.28197185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.1721713E+00 (-0.1490459E-02) number of electron 674.0000015 magnetization 1.9817569 augmentation part 200.1696969 magnetization 1.6577160 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.502197 electrons x Angstroem Tr[quadrupol] -14419.120730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007378 eV added-field ion interaction -25.565012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12640E+00 rms(broyden)= 0.12640E+00 rms(prec ) = 0.15436E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4250 22.0052 2.6910 2.6910 1.7122 1.7122 1.4666 1.4666 1.5046 0.9944 0.9944 0.7539 0.7539 0.6134 0.6134 0.6345 0.6345 0.4943 0.3821 0.3713 0.3713 0.1392 0.3125 0.3125 0.2842 0.2596 0.2501 0.2246 0.2166 0.2085 0.1834 0.1776 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.07979258 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399365.11427506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51137935 PAW double counting = 62818.59103521 -61197.73471755 entropy T*S EENTRO = 0.00284461 eigenvalues EBANDS = -2310.85400309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45283756 eV energy without entropy = -416.45568216 energy(sigma->0) = -416.45378576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10876 total energy-change (2. order) :-0.7498562E-01 (-0.1191476E-02) number of electron 674.0000015 magnetization 1.8328633 augmentation part 200.1978649 magnetization 1.6252382 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.425686 electrons x Angstroem Tr[quadrupol] -14418.409315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005301 eV added-field ion interaction -12.779497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10644E+00 rms(broyden)= 0.10644E+00 rms(prec ) = 0.13491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4107 22.1509 2.7508 2.7508 1.7086 1.7086 1.6282 1.5255 1.5255 0.9606 0.9606 0.7533 0.7533 0.6618 0.6618 0.6196 0.6196 0.5039 0.5039 0.3821 0.3821 0.1392 0.3322 0.3322 0.2969 0.2715 0.2499 0.2404 0.2247 0.2165 0.2085 0.1834 0.1776 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.86738426 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399332.28044872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31179647 PAW double counting = 62827.66177403 -61206.92010898 entropy T*S EENTRO = 0.00168978 eigenvalues EBANDS = -2356.23501641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52782317 eV energy without entropy = -416.52951295 energy(sigma->0) = -416.52838643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10804 total energy-change (2. order) :-0.8067218E-01 (-0.7856909E-03) number of electron 674.0000015 magnetization 1.4920995 augmentation part 200.2097792 magnetization 1.3249764 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.362412 electrons x Angstroem Tr[quadrupol] -14417.131779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003843 eV added-field ion interaction -17.367784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99331E-01 rms(broyden)= 0.99329E-01 rms(prec ) = 0.12398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4161 22.4375 2.8951 2.8951 2.0367 1.7121 1.7121 1.5127 1.5127 0.9352 0.9352 0.8180 0.8180 0.7741 0.7741 0.6143 0.6143 0.5542 0.5542 0.3803 0.3803 0.3601 0.1392 0.3188 0.3066 0.2829 0.2599 0.2517 0.2247 0.2165 0.2085 0.1690 0.1776 0.1833 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.28055564 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399308.24545568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16739578 PAW double counting = 62831.20227678 -61210.46153962 entropy T*S EENTRO = 0.00112164 eigenvalues EBANDS = -2375.61795631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60849536 eV energy without entropy = -416.60961700 energy(sigma->0) = -416.60886924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11736 total energy-change (2. order) :-0.1084791E+00 (-0.1371386E-02) number of electron 674.0000015 magnetization 1.0342535 augmentation part 200.2189456 magnetization 0.9385925 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.275282 electrons x Angstroem Tr[quadrupol] -14415.524936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002217 eV added-field ion interaction -14.013618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70633E-01 rms(broyden)= 0.70630E-01 rms(prec ) = 0.79143E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4278 22.8911 3.1209 3.1209 2.5167 1.7236 1.7236 1.4453 1.4453 0.9496 0.9496 0.8899 0.8899 0.7772 0.7772 0.6132 0.6132 0.5653 0.5653 0.4078 0.3812 0.3812 0.1392 0.3392 0.3213 0.3021 0.2748 0.2512 0.2512 0.2245 0.2166 0.2085 0.1834 0.1776 0.1691 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.63634747 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399268.96178424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97310258 PAW double counting = 62830.02178413 -61209.17603863 entropy T*S EENTRO = 0.00061938 eigenvalues EBANDS = -2418.27611155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71697444 eV energy without entropy = -416.71759382 energy(sigma->0) = -416.71718090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11295 total energy-change (2. order) :-0.1051956E+00 (-0.9262924E-03) number of electron 674.0000015 magnetization 0.8762577 augmentation part 200.2176553 magnetization 0.8516743 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.212050 electrons x Angstroem Tr[quadrupol] -14414.312387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001315 eV added-field ion interaction -10.794697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47272E-01 rms(broyden)= 0.47270E-01 rms(prec ) = 0.49538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4235 23.2162 3.1904 3.1904 2.7563 1.7286 1.7286 1.4369 1.4369 0.9305 0.9305 0.9347 0.9347 0.7654 0.7654 0.6125 0.6125 0.6049 0.6049 0.4850 0.4262 0.3791 0.3791 0.1392 0.3252 0.3252 0.2959 0.2709 0.2479 0.2479 0.2245 0.2166 0.2085 0.1834 0.1776 0.1690 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.85616948 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399238.97882041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81701038 PAW double counting = 62822.49423156 -61201.48288334 entropy T*S EENTRO = 0.00105173 eigenvalues EBANDS = -2451.59403582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82217002 eV energy without entropy = -416.82322175 energy(sigma->0) = -416.82252059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10539 total energy-change (2. order) :-0.5348440E-01 (-0.2240128E-03) number of electron 674.0000015 magnetization 0.7887335 augmentation part 200.2164163 magnetization 0.7670675 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.198492 electrons x Angstroem Tr[quadrupol] -14413.943903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001153 eV added-field ion interaction -9.512294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41119E-01 rms(broyden)= 0.41118E-01 rms(prec ) = 0.42994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4221 23.3217 3.2765 3.2765 2.7859 1.7303 1.7303 1.4268 1.3819 1.3819 0.8659 0.8236 0.8236 0.8123 0.8123 0.7721 0.7721 0.6136 0.6136 0.5511 0.5511 0.3782 0.3782 0.3635 0.1392 0.3164 0.3164 0.2919 0.2692 0.2514 0.2438 0.2246 0.2166 0.2085 0.1834 0.1776 0.1690 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.13873603 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399229.78962483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74874148 PAW double counting = 62819.53163438 -61198.47281851 entropy T*S EENTRO = 0.00102721 eigenvalues EBANDS = -2462.09845658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87565442 eV energy without entropy = -416.87668162 energy(sigma->0) = -416.87599682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11163 total energy-change (2. order) :-0.4431467E-01 (-0.3495570E-03) number of electron 674.0000015 magnetization 0.6628111 augmentation part 200.2201249 magnetization 0.6102974 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.175875 electrons x Angstroem Tr[quadrupol] -14413.294123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000905 eV added-field ion interaction -8.428418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36889E-01 rms(broyden)= 0.36888E-01 rms(prec ) = 0.39007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4412 23.3298 4.3940 2.7288 2.7288 2.2747 1.7317 1.7317 1.4542 1.4542 0.9236 0.9236 0.7517 0.7517 0.8477 0.8097 0.8097 0.6133 0.6133 0.6556 0.5307 0.4290 0.3782 0.3782 0.1392 0.3545 0.3146 0.3146 0.2897 0.2679 0.2517 0.2433 0.2246 0.2166 0.2085 0.1834 0.1776 0.1690 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.22285963 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399215.36230323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67302892 PAW double counting = 62827.06431409 -61206.06274062 entropy T*S EENTRO = 0.00090200 eigenvalues EBANDS = -2477.52113629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91996909 eV energy without entropy = -416.92087108 energy(sigma->0) = -416.92026975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12204 total energy-change (2. order) :-0.6693201E-01 (-0.7465144E-03) number of electron 674.0000015 magnetization 0.4496617 augmentation part 200.2241553 magnetization 0.3601256 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.149634 electrons x Angstroem Tr[quadrupol] -14412.277794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000655 eV added-field ion interaction -6.724418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35265E-01 rms(broyden)= 0.35264E-01 rms(prec ) = 0.39184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 23.3494 6.1466 2.8177 2.8177 2.4913 1.7316 1.7316 1.4423 1.4423 1.0217 0.9593 0.9593 0.7574 0.7574 0.8064 0.8064 0.6139 0.6139 0.6783 0.5242 0.5242 0.3796 0.3796 0.3709 0.1392 0.3368 0.3128 0.3128 0.2891 0.2674 0.2518 0.2432 0.2246 0.2166 0.2085 0.1834 0.1776 0.1690 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.92710913 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399192.69381808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56540214 PAW double counting = 62837.22141063 -61216.28339249 entropy T*S EENTRO = 0.00079907 eigenvalues EBANDS = -2501.78951790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98690110 eV energy without entropy = -416.98770017 energy(sigma->0) = -416.98716746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11714 total energy-change (2. order) :-0.8485107E-01 (-0.4801066E-03) number of electron 674.0000015 magnetization 0.2234785 augmentation part 200.2228786 magnetization 0.1448212 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.143670 electrons x Angstroem Tr[quadrupol] -14411.756654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000604 eV added-field ion interaction -6.027760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27787E-01 rms(broyden)= 0.27787E-01 rms(prec ) = 0.31326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5074 23.4264 7.7802 2.9640 2.9640 2.5170 1.7314 1.7314 1.4106 1.4106 1.2194 0.9393 0.9393 0.8391 0.8391 0.7719 0.7719 0.7025 0.6140 0.6140 0.5536 0.5536 0.4327 0.3782 0.3782 0.1392 0.3596 0.3177 0.3177 0.2937 0.2805 0.2672 0.2518 0.2430 0.2246 0.2166 0.2085 0.1834 0.1776 0.1690 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.62381842 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399181.31234220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46955964 PAW double counting = 62838.01616953 -61217.07371402 entropy T*S EENTRO = 0.00099440 eigenvalues EBANDS = -2513.86134434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07175217 eV energy without entropy = -417.07274657 energy(sigma->0) = -417.07208364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11435 total energy-change (2. order) :-0.8394522E-01 (-0.3161854E-03) number of electron 674.0000015 magnetization 0.1035127 augmentation part 200.2239220 magnetization 0.0625274 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.146995 electrons x Angstroem Tr[quadrupol] -14411.520346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000632 eV added-field ion interaction -6.167244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18449E-01 rms(broyden)= 0.18449E-01 rms(prec ) = 0.20462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5086 23.4726 8.5869 2.9993 2.9993 2.5034 1.7316 1.7316 1.4321 1.4321 1.3710 1.0299 0.8565 0.8565 0.7719 0.7719 0.7831 0.7831 0.6139 0.6139 0.5571 0.5571 0.4766 0.3978 0.3782 0.3782 0.1392 0.3451 0.3139 0.3139 0.2910 0.2691 0.2085 0.2166 0.2246 0.2574 0.2515 0.2432 0.1834 0.1776 0.1690 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.48430669 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399176.34578761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38136439 PAW double counting = 62836.06034639 -61215.11628803 entropy T*S EENTRO = 0.00098963 eigenvalues EBANDS = -2518.68573526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15569739 eV energy without entropy = -417.15668702 energy(sigma->0) = -417.15602726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.5105711E-01 (-0.1162005E-03) number of electron 674.0000015 magnetization 0.0569480 augmentation part 200.2262955 magnetization 0.0486532 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.152365 electrons x Angstroem Tr[quadrupol] -14411.427571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000679 eV added-field ion interaction -6.392546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17549E-01 rms(broyden)= 0.17548E-01 rms(prec ) = 0.22251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5169 23.4556 9.5548 2.9951 2.9951 2.4813 1.7316 1.7316 1.4592 1.4592 1.4053 1.1248 0.9010 0.9010 0.7695 0.7695 0.7761 0.7761 0.6135 0.6135 0.6392 0.6392 0.5178 0.5178 0.3790 0.3790 0.3703 0.1392 0.3405 0.3134 0.3134 0.2897 0.2676 0.2085 0.2166 0.2246 0.2428 0.2517 0.2492 0.1834 0.1776 0.1690 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.25895680 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399174.25373575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32672539 PAW double counting = 62835.32364523 -61214.39014174 entropy T*S EENTRO = 0.00094484 eigenvalues EBANDS = -2520.53825568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20675450 eV energy without entropy = -417.20769934 energy(sigma->0) = -417.20706945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11053 total energy-change (2. order) :-0.4467766E-01 (-0.8648935E-04) number of electron 674.0000015 magnetization 0.0031242 augmentation part 200.2251179 magnetization 0.0113735 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.163799 electrons x Angstroem Tr[quadrupol] -14411.455959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000785 eV added-field ion interaction -6.383567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17067E-01 rms(broyden)= 0.17067E-01 rms(prec ) = 0.22547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5428 23.5526 10.8826 3.0175 3.0175 2.4468 1.7315 1.7315 1.4904 1.4904 1.4191 1.4191 0.9884 0.9884 0.8529 0.8529 0.7760 0.7760 0.6136 0.6136 0.6822 0.6822 0.5360 0.5360 0.4024 0.3787 0.3787 0.1392 0.3554 0.3172 0.3172 0.3105 0.2891 0.2678 0.2085 0.2166 0.2246 0.2516 0.2427 0.2460 0.1834 0.1776 0.1690 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.26783066 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399174.82544257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28694332 PAW double counting = 62835.19420505 -61214.26625762 entropy T*S EENTRO = 0.00093587 eigenvalues EBANDS = -2519.97475327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25143216 eV energy without entropy = -417.25236803 energy(sigma->0) = -417.25174412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11636 total energy-change (2. order) :-0.4402526E-01 (-0.9975965E-04) number of electron 674.0000015 magnetization -0.0565295 augmentation part 200.2205458 magnetization -0.0398099 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.183557 electrons x Angstroem Tr[quadrupol] -14411.572984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000986 eV added-field ion interaction -7.153560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92424E-02 rms(broyden)= 0.92419E-02 rms(prec ) = 0.11466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5465 23.7024 11.1978 3.1966 3.1966 2.2048 2.2048 1.7316 1.7316 1.4267 1.4267 1.4326 0.9732 0.9732 0.8559 0.8559 0.7756 0.7756 0.6929 0.6929 0.6137 0.6137 0.5560 0.5560 0.4589 0.3793 0.3793 0.1392 0.3732 0.3552 0.3154 0.3154 0.3029 0.2891 0.2676 0.2085 0.2166 0.2246 0.2518 0.2428 0.2445 0.1834 0.1776 0.1690 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.49763718 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399178.67226587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25834913 PAW double counting = 62833.52727221 -61212.58758396 entropy T*S EENTRO = 0.00104490 eigenvalues EBANDS = -2515.38501741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29545743 eV energy without entropy = -417.29650233 energy(sigma->0) = -417.29580573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10734 total energy-change (2. order) :-0.1173875E-01 (-0.2339567E-04) number of electron 674.0000015 magnetization -0.0585685 augmentation part 200.2204103 magnetization -0.0292232 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.196370 electrons x Angstroem Tr[quadrupol] -14411.692143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001128 eV added-field ion interaction -7.652912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80620E-02 rms(broyden)= 0.80617E-02 rms(prec ) = 0.95711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5589 23.7659 11.0198 2.5682 2.5682 1.6721 1.6721 2.0084 2.0084 1.1261 1.0630 1.0630 0.8259 0.8259 0.8750 0.8750 0.7074 0.7074 0.5467 0.5467 0.5074 0.4088 0.4088 0.3818 0.3818 0.1372 0.3496 0.3129 0.3129 0.1657 0.1690 0.1778 0.1834 0.2024 0.2173 0.2978 0.2885 0.2674 0.2517 0.2423 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.99814210 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399181.65318280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25260904 PAW double counting = 62831.66127669 -61210.71788200 entropy T*S EENTRO = 0.00103615 eigenvalues EBANDS = -2511.91430176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30719618 eV energy without entropy = -417.30823233 energy(sigma->0) = -417.30754156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9733 total energy-change (2. order) :-0.3550411E-02 (-0.1178973E-04) number of electron 674.0000015 magnetization -0.0156026 augmentation part 200.2184606 magnetization 0.0131189 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.207422 electrons x Angstroem Tr[quadrupol] -14411.841955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001259 eV added-field ion interaction -7.464736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78954E-02 rms(broyden)= 0.78952E-02 rms(prec ) = 0.10155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5720 23.6534 11.6567 2.8493 2.8493 1.6815 1.6815 2.0238 2.0238 1.3030 1.2043 1.2043 0.8296 0.8296 0.8667 0.8667 0.7239 0.7239 0.6299 0.5257 0.4976 0.4976 0.4481 0.3851 0.3851 0.1347 0.3525 0.3123 0.3123 0.3145 0.1656 0.1690 0.1778 0.1834 0.2027 0.2173 0.2922 0.2670 0.2731 0.2518 0.2426 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.18618804 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399184.83762150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25904437 PAW double counting = 62829.14655363 -61208.18067118 entropy T*S EENTRO = 0.00103698 eigenvalues EBANDS = -2508.95038333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31074659 eV energy without entropy = -417.31178357 energy(sigma->0) = -417.31109225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10277 total energy-change (2. order) :-0.1093948E-01 (-0.1743730E-04) number of electron 674.0000015 magnetization -0.0037764 augmentation part 200.2170345 magnetization 0.0110027 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.216782 electrons x Angstroem Tr[quadrupol] -14411.668396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001375 eV added-field ion interaction -12.975981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57366E-02 rms(broyden)= 0.57364E-02 rms(prec ) = 0.74836E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5722 23.6248 11.8889 3.0208 3.0208 1.6820 1.6820 2.0819 2.0819 1.3585 1.3585 1.3513 0.8218 0.8218 0.8565 0.8565 0.7362 0.7362 0.7195 0.5387 0.5387 0.5238 0.4340 0.4340 0.1374 0.3871 0.3608 0.3608 0.1656 0.1690 0.1778 0.1834 0.2030 0.2174 0.3147 0.3147 0.3094 0.2914 0.2686 0.2656 0.2517 0.2424 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.67482693 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399187.45321006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25590202 PAW double counting = 62829.30272505 -61208.33395230 entropy T*S EENTRO = 0.00105549 eigenvalues EBANDS = -2500.83413960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32168607 eV energy without entropy = -417.32274156 energy(sigma->0) = -417.32203790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8958 total energy-change (2. order) :-0.4111734E-02 (-0.6830118E-05) number of electron 674.0000015 magnetization -0.0131818 augmentation part 200.2166760 magnetization -0.0047144 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.223305 electrons x Angstroem Tr[quadrupol] -14411.657150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001459 eV added-field ion interaction -14.698956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48650E-02 rms(broyden)= 0.48648E-02 rms(prec ) = 0.65327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5639 23.6481 11.9786 3.7039 2.6453 1.6783 1.6783 2.1171 2.1171 1.4807 1.4807 1.3607 0.8163 0.8163 0.8479 0.8479 0.8481 0.7202 0.7202 0.5516 0.5516 0.5418 0.4301 0.4301 0.1437 0.3855 0.3855 0.3539 0.3539 0.3145 0.3145 0.1657 0.1690 0.1778 0.1834 0.2027 0.2174 0.3052 0.2915 0.2677 0.2657 0.2517 0.2424 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.95176732 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399189.11731772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25541789 PAW double counting = 62829.40011005 -61208.43119891 entropy T*S EENTRO = 0.00104338 eigenvalues EBANDS = -2497.45072621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32579780 eV energy without entropy = -417.32684118 energy(sigma->0) = -417.32614560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8101 total energy-change (2. order) :-0.2064461E-02 (-0.4178840E-05) number of electron 674.0000015 magnetization -0.0236448 augmentation part 200.2168666 magnetization -0.0160899 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.227661 electrons x Angstroem Tr[quadrupol] -14411.739402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001516 eV added-field ion interaction -14.306411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29784E-02 rms(broyden)= 0.29781E-02 rms(prec ) = 0.39939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5644 23.6905 12.1209 4.1400 2.4393 2.4393 1.6801 1.6801 1.7854 1.7038 1.7038 1.2105 1.2105 0.8218 0.8218 0.8466 0.8466 0.6898 0.6898 0.6804 0.5303 0.5303 0.5439 0.4359 0.4359 0.1511 0.3860 0.3771 0.3571 0.1661 0.1690 0.1778 0.1834 0.3139 0.3139 0.3133 0.2023 0.2174 0.2915 0.2763 0.2674 0.2528 0.2528 0.2425 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.34425490 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399190.42759422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25514601 PAW double counting = 62829.34732892 -61208.37978811 entropy T*S EENTRO = 0.00103884 eigenvalues EBANDS = -2496.53335500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32786227 eV energy without entropy = -417.32890110 energy(sigma->0) = -417.32820855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7534 total energy-change (2. order) :-0.1294018E-02 (-0.2647150E-05) number of electron 674.0000015 magnetization -0.0290081 augmentation part 200.2171555 magnetization -0.0213607 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.230095 electrons x Angstroem Tr[quadrupol] -14411.811417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001549 eV added-field ion interaction -13.772865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17274E-02 rms(broyden)= 0.17270E-02 rms(prec ) = 0.18738E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4492 17.6372 11.9118 3.6482 2.4468 1.6961 1.6961 2.0012 1.7940 1.2915 1.2915 1.1527 0.7775 0.7775 0.7969 0.7969 0.6041 0.6041 0.6180 0.5170 0.5170 0.4936 0.1222 0.3902 0.3607 0.3607 0.1655 0.1690 0.1772 0.1831 0.2034 0.3381 0.3102 0.3102 0.2919 0.2711 0.2602 0.2520 0.2469 0.2425 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.87776827 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399191.38282934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25474046 PAW double counting = 62829.40764690 -61208.44213546 entropy T*S EENTRO = 0.00104323 eigenvalues EBANDS = -2496.11049675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32915628 eV energy without entropy = -417.33019952 energy(sigma->0) = -417.32950403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6784 total energy-change (2. order) :-0.6390499E-03 (-0.1081565E-05) number of electron 674.0000015 magnetization -0.0187710 augmentation part 200.2173294 magnetization -0.0103682 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.231230 electrons x Angstroem Tr[quadrupol] -14411.868959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001564 eV added-field ion interaction -13.150880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15982E-02 rms(broyden)= 0.15979E-02 rms(prec ) = 0.16979E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 17.5949 11.9849 3.7342 2.4418 1.6811 1.6811 2.1518 1.9085 1.3822 1.3822 1.1523 0.7828 0.7828 0.8294 0.8294 0.6242 0.6242 0.5979 0.5979 0.5274 0.4935 0.1222 0.3975 0.3833 0.1655 0.1690 0.1772 0.1830 0.2021 0.3608 0.3394 0.3394 0.3156 0.3086 0.2892 0.2700 0.2603 0.2517 0.2452 0.2424 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.49973846 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399191.95964883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25457434 PAW double counting = 62829.43888063 -61208.47468272 entropy T*S EENTRO = 0.00105365 eigenvalues EBANDS = -2496.15481727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32979533 eV energy without entropy = -417.33084899 energy(sigma->0) = -417.33014655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6347 total energy-change (2. order) :-0.2306828E-03 (-0.4421630E-06) number of electron 674.0000015 magnetization -0.0140718 augmentation part 200.2170736 magnetization -0.0082387 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.231883 electrons x Angstroem Tr[quadrupol] -14411.879537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001573 eV added-field ion interaction -13.188044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10046E-02 rms(broyden)= 0.10042E-02 rms(prec ) = 0.10548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 17.6500 11.9097 4.3618 1.7217 1.7217 2.3208 2.3208 2.0854 1.5041 1.5041 1.1540 0.7629 0.7629 0.8532 0.8532 0.6602 0.6602 0.6204 0.6204 0.1122 0.5169 0.4956 0.4696 0.3937 0.1653 0.1690 0.1772 0.1830 0.2022 0.3772 0.3603 0.3409 0.3200 0.3083 0.3083 0.2900 0.2694 0.2610 0.2514 0.2445 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.46256567 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399192.31399607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25519095 PAW double counting = 62829.60240442 -61208.63826074 entropy T*S EENTRO = 0.00104980 eigenvalues EBANDS = -2495.76408645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33002602 eV energy without entropy = -417.33107582 energy(sigma->0) = -417.33037595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5134 total energy-change (2. order) :-0.9816534E-04 (-0.3382069E-06) number of electron 674.0000015 magnetization -0.0096322 augmentation part 200.2169833 magnetization -0.0049435 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.232939 electrons x Angstroem Tr[quadrupol] -14411.897410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001587 eV added-field ion interaction -13.248100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70752E-03 rms(broyden)= 0.70702E-03 rms(prec ) = 0.77762E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4430 17.6604 11.9226 4.7150 1.7434 1.7434 2.3701 2.3701 2.1295 1.5541 1.5541 1.1541 0.7749 0.7749 0.8759 0.8759 0.6806 0.6806 0.6230 0.6230 0.5732 0.4923 0.4923 0.5116 0.1100 0.3875 0.3583 0.3583 0.1653 0.1690 0.1773 0.2015 0.1830 0.3363 0.3127 0.3100 0.2982 0.2780 0.2679 0.2592 0.2517 0.2440 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.40249467 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399192.82604739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25603273 PAW double counting = 62829.66708684 -61208.70372206 entropy T*S EENTRO = 0.00104447 eigenvalues EBANDS = -2495.19211985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33012418 eV energy without entropy = -417.33116866 energy(sigma->0) = -417.33047234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4753 total energy-change (2. order) :-0.7660573E-04 (-0.1945003E-06) number of electron 674.0000015 magnetization -0.0043497 augmentation part 200.2169156 magnetization -0.0006354 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.233282 electrons x Angstroem Tr[quadrupol] -14411.905997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001592 eV added-field ion interaction -13.267598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48203E-03 rms(broyden)= 0.48130E-03 rms(prec ) = 0.51987E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4393 17.8166 11.9507 4.8592 2.4247 2.4247 1.7075 1.7075 2.1295 1.5775 1.5775 1.2947 1.1540 0.7774 0.7774 0.7274 0.7274 0.7118 0.7118 0.6230 0.6230 0.5202 0.5202 0.4953 0.1102 0.3890 0.1653 0.1690 0.1773 0.1830 0.2018 0.3620 0.3620 0.3349 0.3349 0.3135 0.3094 0.2961 0.2758 0.2671 0.2596 0.2516 0.2436 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.38299228 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399193.07949412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25644164 PAW double counting = 62829.66789294 -61208.70477812 entropy T*S EENTRO = 0.00104212 eigenvalues EBANDS = -2494.91940392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33020079 eV energy without entropy = -417.33124291 energy(sigma->0) = -417.33054816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4916 total energy-change (2. order) :-0.1138961E-03 (-0.2001165E-06) number of electron 674.0000015 magnetization -0.0024344 augmentation part 200.2168289 magnetization -0.0000837 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.233268 electrons x Angstroem Tr[quadrupol] -14411.910688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001592 eV added-field ion interaction -13.266783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40425E-03 rms(broyden)= 0.40339E-03 rms(prec ) = 0.48911E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2047 12.1157 7.4561 2.8961 2.3188 2.3188 1.5525 1.5525 2.1407 1.5651 1.5651 1.2348 0.7519 0.7519 0.8301 0.7335 0.7335 0.6015 0.6015 0.5585 0.5260 0.4832 0.1115 0.3901 0.1654 0.1691 0.1786 0.1905 0.3617 0.3301 0.3268 0.3155 0.3084 0.2715 0.2715 0.2606 0.2519 0.2408 0.2408 0.2428 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.38380797 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399193.24449865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25669689 PAW double counting = 62829.61363907 -61208.65007739 entropy T*S EENTRO = 0.00104296 eigenvalues EBANDS = -2494.75603194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33031468 eV energy without entropy = -417.33135765 energy(sigma->0) = -417.33066234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4113 total energy-change (2. order) :-0.1362372E-03 (-0.1610998E-06) number of electron 674.0000015 magnetization -0.0025729 augmentation part 200.2168151 magnetization -0.0010848 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.233229 electrons x Angstroem Tr[quadrupol] -14411.875887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001591 eV added-field ion interaction -13.960446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27896E-03 rms(broyden)= 0.27772E-03 rms(prec ) = 0.31181E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2164 12.1536 7.3778 3.1724 2.6095 2.6095 1.5505 1.5505 2.1294 1.6961 1.6961 1.2549 0.7552 0.7552 0.8930 0.7390 0.7390 0.6150 0.6150 0.5654 0.5654 0.4915 0.4864 0.1106 0.3839 0.1653 0.1692 0.1777 0.1872 0.3569 0.3275 0.3275 0.3131 0.2975 0.2697 0.2697 0.2699 0.2550 0.2382 0.2466 0.2418 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.69014495 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399193.29949127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25666453 PAW double counting = 62829.52137448 -61208.55711285 entropy T*S EENTRO = 0.00103921 eigenvalues EBANDS = -2494.00817637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33045092 eV energy without entropy = -417.33149014 energy(sigma->0) = -417.33079733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3842 total energy-change (2. order) :-0.9045089E-04 (-0.1239722E-06) number of electron 674.0000015 magnetization -0.0024240 augmentation part 200.2168517 magnetization -0.0011621 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.233408 electrons x Angstroem Tr[quadrupol] -14411.844055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001594 eV added-field ion interaction -14.667572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21183E-03 rms(broyden)= 0.21021E-03 rms(prec ) = 0.22524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2253 12.1546 7.3765 4.1266 2.7934 2.4238 2.1248 1.5583 1.5583 1.7136 1.7136 1.2569 0.9401 0.7571 0.7571 0.7463 0.7285 0.7285 0.6022 0.6022 0.5586 0.5020 0.5020 0.1091 0.3887 0.3887 0.1692 0.1653 0.1778 0.1872 0.3537 0.3279 0.3279 0.3121 0.2955 0.2697 0.2697 0.2699 0.2548 0.2383 0.2469 0.2418 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.98301669 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399193.40368859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25660192 PAW double counting = 62829.42414235 -61208.45972597 entropy T*S EENTRO = 0.00104217 eigenvalues EBANDS = -2493.19703635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33054137 eV energy without entropy = -417.33158354 energy(sigma->0) = -417.33088876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) :-0.5487912E-04 (-0.1059417E-06) number of electron 674.0000015 magnetization -0.0022070 augmentation part 200.2168742 magnetization -0.0011689 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.233578 electrons x Angstroem Tr[quadrupol] -14411.811153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001596 eV added-field ion interaction -15.375160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19406E-03 rms(broyden)= 0.19229E-03 rms(prec ) = 0.20327E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2230 12.2092 7.3160 4.3698 3.0082 1.5620 1.5620 2.1919 2.0591 1.9538 1.6258 1.2689 1.1338 0.7582 0.7582 0.8283 0.7358 0.7358 0.6516 0.6043 0.6043 0.5576 0.4960 0.4960 0.1068 0.3884 0.1692 0.1653 0.1778 0.1878 0.3534 0.3300 0.3300 0.3117 0.2959 0.2280 0.2798 0.2744 0.2703 0.2402 0.2547 0.2423 0.2472 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.27542636 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399193.48242579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25658388 PAW double counting = 62829.39934347 -61208.43501124 entropy T*S EENTRO = 0.00104326 eigenvalues EBANDS = -2492.41066259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33059625 eV energy without entropy = -417.33163952 energy(sigma->0) = -417.33094401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3567 total energy-change (2. order) :-0.4592002E-04 (-0.5299318E-07) number of electron 674.0000015 magnetization -0.0020631 augmentation part 200.2169182 magnetization -0.0011528 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.232343 electrons x Angstroem Tr[quadrupol] -14412.268449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001579 eV added-field ion interaction -6.281930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98757E-03 rms(broyden)= 0.98718E-03 rms(prec ) = 0.14480E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2122 12.1956 7.3892 4.4301 3.0870 1.5446 1.5446 2.1710 2.1710 1.8362 1.8362 1.2319 1.1277 0.7624 0.7624 0.8231 0.0160 0.7182 0.7182 0.6764 0.6764 0.5943 0.5943 0.5590 0.4960 0.3979 0.3910 0.1651 0.1691 0.1772 0.1864 0.3540 0.3291 0.3217 0.3112 0.2956 0.2278 0.2748 0.2748 0.2694 0.2407 0.2432 0.2421 0.2533 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.36867270 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399193.47651796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25647057 PAW double counting = 62829.41806722 -61208.45383987 entropy T*S EENTRO = 0.00104828 eigenvalues EBANDS = -2501.50964950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33064217 eV energy without entropy = -417.33169045 energy(sigma->0) = -417.33099160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2695 total energy-change (2. order) :-0.3392110E-05 (-0.1549433E-07) number of electron 674.0000015 magnetization -0.0020631 augmentation part 200.2169182 magnetization -0.0011528 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.231977 electrons x Angstroem Tr[quadrupol] -14412.479310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001574 eV added-field ion interaction -2.119223 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.53138551 Ewald energy TEWEN = 349252.11447309 -Hartree energ DENC = -399193.47002965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25646123 PAW double counting = 62829.42054401 -61208.45627725 entropy T*S EENTRO = 0.00104827 eigenvalues EBANDS = -2505.67888408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33064556 eV energy without entropy = -417.33169383 energy(sigma->0) = -417.33099499 -------------------------------------------------------------------------------------------------------- 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 -73.7752 2 -73.7748 3 -73.7779 4 -73.7670 5 -73.7670 6 -73.7504 7 -73.7679 8 -73.7659 9 -73.7528 10 -73.7660 11 -73.7674 12 -73.7686 13 -73.7519 14 -73.7654 15 -73.7663 16 -73.7436 17 -74.3034 18 -74.2967 19 -74.3120 20 -74.3036 21 -74.3017 22 -74.3042 23 -74.2985 24 -74.2741 25 -74.3002 26 -74.3062 27 -74.2991 28 -74.2765 29 -74.3144 30 -74.3068 31 -74.2711 32 -74.3082 33 -74.3170 34 -74.3052 35 -74.3249 36 -74.3092 37 -74.3027 38 -74.3106 39 -74.3095 40 -74.3028 41 -74.3037 42 -74.3170 43 -74.3108 44 -74.3081 45 -74.3041 46 -74.3123 47 -74.3059 48 -74.2977 49 -73.8682 50 -73.7756 51 -74.1220 52 -73.7840 53 -73.7775 54 -73.8038 55 -73.7758 56 -73.8177 57 -73.7803 58 -73.7831 59 -73.7984 60 -73.8109 61 -73.8139 62 -73.7935 63 -73.8206 64 -73.8122 65 -40.7655 66 -40.2201 67 -39.4005 68 -40.6055 69 -77.4278 70 -76.9651 71 -76.3365 72 -77.0482 73 -94.7875 E-fermi : -0.1302 XC(G=0): -5.1596 alpha+bet : -5.3869 Fermi energy: -0.1302395884 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.6993 1.00000 2 -21.8472 1.00000 3 -21.5002 1.00000 4 -21.1851 1.00000 5 -10.0983 1.00000 6 -9.7439 1.00000 7 -9.3746 1.00000 8 -9.3321 1.00000 9 -8.3668 1.00000 10 -7.9220 1.00000 11 -7.9077 1.00000 12 -7.9024 1.00000 13 -7.9012 1.00000 14 -7.8991 1.00000 15 -7.8971 1.00000 16 -7.7619 1.00000 17 -7.2750 1.00000 18 -7.2055 1.00000 19 -7.1736 1.00000 20 -7.0235 1.00000 21 -6.9754 1.00000 22 -6.9699 1.00000 23 -6.9355 1.00000 24 -6.8339 1.00000 25 -6.8293 1.00000 26 -6.8283 1.00000 27 -6.8100 1.00000 28 -6.7965 1.00000 29 -6.7957 1.00000 30 -6.7928 1.00000 31 -6.7911 1.00000 32 -6.7287 1.00000 33 -6.6811 1.00000 34 -6.3748 1.00000 35 -6.3661 1.00000 36 -6.3632 1.00000 37 -6.0847 1.00000 38 -6.0698 1.00000 39 -6.0681 1.00000 40 -6.0669 1.00000 41 -6.0645 1.00000 42 -6.0625 1.00000 43 -6.0609 1.00000 44 -6.0590 1.00000 45 -6.0541 1.00000 46 -6.0510 1.00000 47 -6.0496 1.00000 48 -6.0481 1.00000 49 -6.0471 1.00000 50 -6.0455 1.00000 51 -6.0418 1.00000 52 -5.9503 1.00000 53 -5.9413 1.00000 54 -5.9402 1.00000 55 -5.9226 1.00000 56 -5.9017 1.00000 57 -5.8978 1.00000 58 -5.8923 1.00000 59 -5.8920 1.00000 60 -5.8896 1.00000 61 -5.7561 1.00000 62 -5.7034 1.00000 63 -5.6979 1.00000 64 -5.6958 1.00000 65 -5.6933 1.00000 66 -5.6850 1.00000 67 -5.6085 1.00000 68 -5.5787 1.00000 69 -5.5733 1.00000 70 -5.5710 1.00000 71 -5.5677 1.00000 72 -5.5665 1.00000 73 -5.5310 1.00000 74 -5.2322 1.00000 75 -5.2238 1.00000 76 -5.2190 1.00000 77 -5.2168 1.00000 78 -5.2137 1.00000 79 -5.2132 1.00000 80 -5.1360 1.00000 81 -5.1110 1.00000 82 -5.1056 1.00000 83 -5.0773 1.00000 84 -5.0582 1.00000 85 -5.0561 1.00000 86 -5.0532 1.00000 87 -5.0505 1.00000 88 -5.0314 1.00000 89 -5.0196 1.00000 90 -5.0169 1.00000 91 -5.0147 1.00000 92 -5.0119 1.00000 93 -5.0078 1.00000 94 -5.0044 1.00000 95 -4.8112 1.00000 96 -4.6150 1.00000 97 -4.6011 1.00000 98 -4.5974 1.00000 99 -4.5895 1.00000 100 -4.5854 1.00000 101 -4.5800 1.00000 102 -4.5634 1.00000 103 -4.5568 1.00000 104 -4.5557 1.00000 105 -4.5500 1.00000 106 -4.5464 1.00000 107 -4.5440 1.00000 108 -4.5432 1.00000 109 -4.5420 1.00000 110 -4.5392 1.00000 111 -4.5364 1.00000 112 -4.5262 1.00000 113 -4.5134 1.00000 114 -4.4272 1.00000 115 -4.4148 1.00000 116 -4.4106 1.00000 117 -4.4071 1.00000 118 -4.4049 1.00000 119 -4.4003 1.00000 120 -4.3136 1.00000 121 -4.1349 1.00000 122 -4.1315 1.00000 123 -4.1260 1.00000 124 -4.1186 1.00000 125 -4.1155 1.00000 126 -4.1127 1.00000 127 -4.1100 1.00000 128 -4.1080 1.00000 129 -4.0754 1.00000 130 -4.0396 1.00000 131 -4.0352 1.00000 132 -4.0239 1.00000 133 -3.9847 1.00000 134 -3.9744 1.00000 135 -3.9676 1.00000 136 -3.9648 1.00000 137 -3.9590 1.00000 138 -3.9586 1.00000 139 -3.9480 1.00000 140 -3.8432 1.00000 141 -3.8213 1.00000 142 -3.8165 1.00000 143 -3.8143 1.00000 144 -3.8122 1.00000 145 -3.8085 1.00000 146 -3.8030 1.00000 147 -3.7999 1.00000 148 -3.7901 1.00000 149 -3.7409 1.00000 150 -3.6942 1.00000 151 -3.6924 1.00000 152 -3.5858 1.00000 153 -3.5801 1.00000 154 -3.5794 1.00000 155 -3.5754 1.00000 156 -3.5690 1.00000 157 -3.5574 1.00000 158 -3.5072 1.00000 159 -3.5007 1.00000 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W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.61855 E6 (eV) : -19.8762 E8 (eV) : -17.7424 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 384863.86259384143.73065************ -220.92717 257.38022 114.84794 Hartree395107.28830394526.61816************ -77.63674 187.76583 168.15360 E(xc) -2991.25340 -2992.01756 -3011.08925 -0.47868 0.18139 -0.27743 Local ************************798008.37936 269.96517 -436.65622 -290.90338 n-local 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-.292E+01 -.312E+01 -.198E-03 -.108E-03 -.132E-01 ----------------------------------------------------------------------------------------------- -.224E+02 0.269E+02 0.754E+01 -.227E-12 -.853E-13 -.180E-10 0.224E+02 -.269E+02 -.107E+02 -.132E-02 -.438E-03 0.318E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08525 6.40173 29.02875 -0.002244 0.003244 0.066175 9.70022 8.80056 29.02845 -0.000599 -0.001421 0.061128 8.31523 6.40174 29.02889 0.002643 0.005789 0.065327 6.92832 8.80174 29.02459 -0.003051 0.003652 0.051448 12.47096 3.99991 29.03031 0.010391 0.004469 0.088823 11.08371 1.59942 29.02477 0.016252 0.013953 0.067247 9.70013 4.00000 29.02497 0.002467 -0.003637 0.057393 2.76986 1.60016 29.02989 0.005354 0.010925 0.080133 15.24342 8.80386 29.02556 -0.000819 -0.012178 0.064526 13.85730 6.40256 29.03000 -0.001174 -0.012477 0.091222 12.47217 8.80177 29.02535 0.002581 0.002388 0.063058 5.54287 6.40237 29.02993 -0.002184 -0.005942 0.082888 8.31653 1.59921 29.02484 -0.010966 0.009145 0.064004 6.92980 4.00027 29.02986 -0.010111 0.004899 0.077750 5.54371 1.59932 29.03004 -0.012599 0.007553 0.085902 4.15644 4.00063 29.02745 -0.005988 0.000729 0.093681 12.47164 7.19757 2.28119 0.012447 0.007999 -0.159335 11.08829 4.80104 2.28023 0.000218 -0.017007 -0.161745 9.70077 7.19971 2.28717 0.004316 0.000317 -0.168077 2.77656 4.79519 2.29588 -0.033117 0.029904 -0.197530 11.08405 9.60041 2.28060 0.013252 0.000551 -0.159884 4.15440 2.40529 2.29355 0.018622 -0.045377 -0.189685 8.31692 9.60146 2.27899 -0.007184 0.001166 -0.161593 1.39614 2.40526 2.28848 -0.037067 -0.022214 -0.183617 8.31532 4.80175 2.27890 -0.006293 -0.023418 -0.158020 6.93022 7.20045 2.27981 -0.012662 -0.004125 -0.146846 5.53661 4.79647 2.29022 0.047646 0.019358 -0.193990 4.15667 7.19126 2.28372 0.002811 0.032150 -0.169751 9.70324 2.39696 2.28009 -0.005126 0.029077 -0.152003 8.31623 0.00079 2.28008 -0.016714 -0.015232 -0.163859 6.92071 2.40286 2.28300 0.027802 -0.009020 -0.172422 11.08663 0.00141 2.27828 0.021414 -0.013383 -0.165374 5.53382 3.19808 4.54147 0.011906 -0.006459 0.098611 4.15944 5.58889 4.54800 0.007391 0.021766 0.104591 2.78397 3.20158 4.55689 -0.018000 -0.017337 0.102532 12.47273 5.59613 4.53137 -0.013586 0.007120 0.075528 6.93460 0.79681 4.52429 0.006940 -0.004550 0.042447 11.09137 7.99665 4.52756 0.001735 0.002259 0.050387 4.15831 0.79155 4.52906 -0.002474 -0.016797 0.067556 13.86337 7.99704 4.52314 0.002099 0.007172 0.037780 9.70204 5.59176 4.53074 -0.005488 -0.002973 0.057700 8.32021 3.18905 4.51816 -0.000428 -0.000122 0.026610 6.93290 5.59900 4.52475 0.017552 0.013845 0.048148 11.09098 3.19265 4.52450 -0.008505 -0.002085 0.049123 8.31401 7.99641 4.52886 -0.005415 -0.003894 0.051158 1.38508 0.79747 4.52331 -0.002888 -0.009549 0.045965 5.54097 7.99972 4.52077 0.002759 0.004447 0.030650 9.70314 0.79485 4.53351 0.002093 -0.003247 0.036030 6.95531 3.98662 6.77985 -0.000720 -0.017443 -0.020261 5.55480 1.56717 6.81362 0.002229 -0.017690 0.029990 4.15948 3.98101 6.87083 -0.049559 0.018582 0.117586 8.32202 1.58531 6.83262 -0.002162 -0.013954 0.035541 5.55747 6.40605 6.81184 -0.016994 0.021800 0.030238 15.24795 8.79182 6.82448 -0.001702 -0.003202 0.033414 13.85130 6.40330 6.81872 -0.000861 0.009317 0.032186 12.47751 8.78767 6.82169 -0.000101 0.003201 0.033614 2.76649 1.56821 6.81644 -0.005202 -0.004722 0.036762 12.45576 3.99039 6.81927 -0.012110 -0.000795 0.031664 11.08759 1.58682 6.82500 0.002047 0.002213 0.037483 9.70672 3.98824 6.82694 0.021711 0.002374 0.038546 9.70385 8.78239 6.82294 -0.003107 -0.000118 0.029677 8.32177 6.38986 6.83759 0.005095 0.009368 0.056091 6.93239 8.78777 6.82069 -0.001711 0.000450 0.031068 11.08594 6.39045 6.82539 -0.001413 -0.000519 0.028740 7.25029 3.37765 9.58915 -0.364078 0.638131 -0.125753 7.26390 4.93762 9.18461 -0.924465 -1.263505 0.631601 5.17857 4.14788 9.37865 -0.573743 -0.169923 -0.362025 3.79005 4.91833 9.32506 -0.277452 0.294317 0.024301 6.70312 4.20716 9.65895 1.382840 0.595714 -0.648852 4.18450 4.05465 9.12191 0.545006 -0.168090 0.118552 8.44467 4.51296 11.76725 1.867567 -0.204621 -0.277949 6.49850 5.68496 12.41244 -4.340209 8.021042 1.441186 7.09427 4.51018 12.21011 2.733084 -7.743360 -0.765189 ----------------------------------------------------------------------------------- total drift: 0.000078 0.000312 0.014314 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9491952650 eV energy without entropy= -454.9502435324 energy(sigma->0) = -454.94954469 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.213 7.202 7.790 2 0.375 0.213 7.202 7.790 3 0.375 0.213 7.202 7.790 4 0.375 0.212 7.203 7.790 5 0.374 0.212 7.202 7.789 6 0.375 0.212 7.204 7.791 7 0.374 0.212 7.203 7.789 8 0.374 0.212 7.202 7.789 9 0.374 0.212 7.204 7.791 10 0.374 0.212 7.202 7.789 11 0.374 0.212 7.203 7.790 12 0.374 0.212 7.202 7.789 13 0.374 0.212 7.204 7.791 14 0.374 0.212 7.202 7.789 15 0.374 0.212 7.202 7.789 16 0.375 0.211 7.203 7.789 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.198 7.836 19 0.366 0.274 7.197 7.836 20 0.366 0.273 7.197 7.836 21 0.365 0.273 7.197 7.836 22 0.366 0.274 7.198 7.837 23 0.365 0.273 7.198 7.837 24 0.365 0.272 7.201 7.838 25 0.365 0.273 7.197 7.836 26 0.366 0.273 7.197 7.836 27 0.365 0.273 7.198 7.837 28 0.365 0.272 7.201 7.838 29 0.366 0.273 7.195 7.834 30 0.365 0.273 7.196 7.834 31 0.365 0.272 7.201 7.838 32 0.365 0.273 7.196 7.834 33 0.367 0.277 7.197 7.841 34 0.366 0.276 7.198 7.840 35 0.367 0.277 7.195 7.839 36 0.366 0.275 7.199 7.840 37 0.366 0.274 7.199 7.840 38 0.366 0.274 7.198 7.839 39 0.366 0.275 7.199 7.840 40 0.366 0.275 7.200 7.840 41 0.366 0.273 7.199 7.838 42 0.367 0.276 7.198 7.841 43 0.367 0.275 7.199 7.841 44 0.366 0.275 7.199 7.840 45 0.366 0.274 7.199 7.839 46 0.366 0.275 7.198 7.839 47 0.367 0.275 7.199 7.841 48 0.366 0.275 7.200 7.841 49 0.376 0.225 7.214 7.815 50 0.375 0.214 7.211 7.800 51 0.356 0.240 7.167 7.762 52 0.376 0.216 7.204 7.797 53 0.376 0.216 7.213 7.804 54 0.376 0.216 7.201 7.793 55 0.376 0.215 7.211 7.802 56 0.377 0.217 7.200 7.794 57 0.374 0.213 7.209 7.796 58 0.375 0.214 7.209 7.798 59 0.376 0.216 7.202 7.793 60 0.376 0.218 7.202 7.796 61 0.377 0.216 7.200 7.793 62 0.377 0.218 7.204 7.799 63 0.377 0.217 7.200 7.793 64 0.377 0.216 7.200 7.793 65 1.136 0.592 0.334 2.061 66 1.079 0.552 0.300 1.931 67 1.112 0.732 0.323 2.167 68 1.181 0.637 0.356 2.175 69 0.147 0.639 0.000 0.786 70 0.147 0.638 0.000 0.786 71 0.154 0.630 0.000 0.784 72 0.153 0.644 0.000 0.797 73 0.515 0.732 0.149 1.395 -------------------------------------------------- tot 29.32 21.45 462.29 513.06 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 0.000 0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 -0.000 0.000 0.000 0.000 66 -0.000 0.000 0.000 0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 -0.000 69 0.000 0.000 0.000 0.000 70 -0.000 -0.000 -0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5626.278 User time (sec): 4379.684 System time (sec): 1246.594 Elapsed time (sec): 5629.579 Maximum memory used (kb): 207316. Average memory used (kb): N/A Minor page faults: 570144 Major page faults: 7 Voluntary context switches: 3063