vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.16 07:04:26 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.79 26 2.79 19 2.79 4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 6 2.77 3 2.77 2 2.77 32 2.79 23 2.79 26 2.79 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79 20 2.80 6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79 24 2.80 7 0.667 0.417 0.999- 14 2.77 6 2.77 13 2.77 5 2.77 3 2.77 1 2.77 25 2.79 29 2.79 18 2.79 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.79 24 2.79 22 2.80 9 0.917 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.79 32 2.79 28 2.80 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.80 11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.79 21 2.79 17 2.79 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.79 28 2.79 27 2.80 13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.79 29 2.79 31 2.80 14 0.417 0.417 1.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.80 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.80 16 0.167 0.417 1.000- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.79 22 2.80 20 2.80 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.79 1 2.79 11 2.79 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.79 3 2.79 2 2.79 20 0.000 0.500 0.079- 36 2.76 22 2.76 24 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.79 2 2.79 11 2.79 22 0.250 0.250 0.078- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 23 2.77 35 2.77 21 2.77 16 2.80 8 2.80 15 2.80 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.79 2 2.79 4 2.79 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.76 20 2.77 23 2.77 18 2.77 29 2.78 32 2.78 35 2.79 8 2.79 5 2.79 6 2.80 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 2.77 27 2.78 14 2.79 3 2.79 7 2.79 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.78 12 2.79 3 2.79 4 2.79 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 33 2.77 25 2.78 26 2.78 16 2.79 14 2.80 12 2.80 28 0.000 0.749 0.078- 40 2.75 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 10 2.79 12 2.79 9 2.80 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.79 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78 28 2.78 9 2.79 13 2.79 11 2.79 31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 33 2.77 30 2.78 29 2.78 15 2.79 14 2.79 13 2.80 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.79 9 2.79 4 2.79 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 27 2.77 39 2.77 31 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.156- 35 2.76 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 53 2.79 55 2.79 51 2.83 35 0.084 0.333 0.157- 33 2.75 34 2.76 22 2.77 36 2.77 39 2.77 20 2.78 44 2.78 46 2.78 24 2.79 58 2.79 57 2.79 51 2.81 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.78 56 2.81 52 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.80 41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.80 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 48 2.76 37 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- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 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 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.79 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.80 63 2.81 48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.62 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 67 2.70 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82 34 2.83 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 35 2.79 39 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.81 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.81 45 2.81 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.79 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.476 0.353 0.330- 69 0.98 66 1.57 67 2.21 66 0.397 0.511 0.317- 69 0.98 65 1.57 67 2.21 49 2.62 67 0.251 0.431 0.323- 70 1.01 68 1.59 66 2.21 65 2.21 51 2.70 68 0.086 0.512 0.321- 70 0.98 67 1.59 51 2.64 69 0.388 0.440 0.335- 65 0.98 66 0.98 70 0.168 0.422 0.314- 68 0.98 67 1.01 71 0.531 0.468 0.405- 72 0.284 0.597 0.429- 73 0.404 0.468 0.415- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666562180 0.666721770 0.999518730 0.416658660 0.916621970 0.999510270 0.416657150 0.666725780 0.999521790 0.166610470 0.916698180 0.999426040 0.916606340 0.416636380 0.999556540 0.916536000 0.166634000 0.999434930 0.666650630 0.416634090 0.999435670 0.166581250 0.166676330 0.999543660 0.916547180 0.916820420 0.999451250 0.916562260 0.666759630 0.999552040 0.666634290 0.916701100 0.999445840 0.166605900 0.666755560 0.999548240 0.666773870 0.166617850 0.999435720 0.416704690 0.416658990 0.999544100 0.416706670 0.166622700 0.999549690 0.166610370 0.416676530 0.999502510 0.750061790 0.749790030 0.078239210 0.750076650 0.500014930 0.078219970 0.500044640 0.749913410 0.078359960 0.000418220 0.499679090 0.078538640 0.499903060 0.999932020 0.078226390 0.249713540 0.250281390 0.078491030 0.250105780 0.999994270 0.078192990 0.000393200 0.250286220 0.078382870 0.499992570 0.500055200 0.078191650 0.250079810 0.749959020 0.078213700 0.249796360 0.499750800 0.078422250 0.000256810 0.749419710 0.078290710 0.750224570 0.249806720 0.078214460 0.750040430 0.000047540 0.078211590 0.499498470 0.250148180 0.078273200 0.999966010 0.000083960 0.078174590 0.332594860 0.333079120 0.156244260 0.084158600 0.582075580 0.156464380 0.084410180 0.333446330 0.156757780 0.833581230 0.582878530 0.155855750 0.584046430 0.082966380 0.155607380 0.583998350 0.832828500 0.155738790 0.333899830 0.082396720 0.155770550 0.834007600 0.832905870 0.155571330 0.583892090 0.582448350 0.155855870 0.584470880 0.332136560 0.155387120 0.333782570 0.583214790 0.155624890 0.834142470 0.332531250 0.155611000 0.333573330 0.832798620 0.155786360 0.083441970 0.083041610 0.155579140 0.083230370 0.833193050 0.155490140 0.833838740 0.082766840 0.155943040 0.419850760 0.415169560 0.233398960 0.419556820 0.163102120 0.234542040 0.167798200 0.414664600 0.236751620 0.668128920 0.165072860 0.235216090 0.167659610 0.667339050 0.234481180 0.917518430 0.915634190 0.234956650 0.915841000 0.666995520 0.234741950 0.667866080 0.915241120 0.234859990 0.167899870 0.163228150 0.234638000 0.915600340 0.415617340 0.234754080 0.917489890 0.165295320 0.234961880 0.667929700 0.415364730 0.235034150 0.417972570 0.914684940 0.234902220 0.417888930 0.665571020 0.235371530 0.167667700 0.915266170 0.234830540 0.667166240 0.665584810 0.234987710 0.476097060 0.352620310 0.330345500 0.397008720 0.511118760 0.317387900 0.250865820 0.431445700 0.322872720 0.085585290 0.511739880 0.320912420 0.388350230 0.439812090 0.334938410 0.168077550 0.422101120 0.313957650 0.531469000 0.467852900 0.404564950 0.283530610 0.597031650 0.429215400 0.403695510 0.467933610 0.415249840 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66656218 0.66672177 0.99951873 0.41665866 0.91662197 0.99951027 0.41665715 0.66672578 0.99952179 0.16661047 0.91669818 0.99942604 0.91660634 0.41663638 0.99955654 0.91653600 0.16663400 0.99943493 0.66665063 0.41663409 0.99943567 0.16658125 0.16667633 0.99954366 0.91654718 0.91682042 0.99945125 0.91656226 0.66675963 0.99955204 0.66663429 0.91670110 0.99944584 0.16660590 0.66675556 0.99954824 0.66677387 0.16661785 0.99943572 0.41670469 0.41665899 0.99954410 0.41670667 0.16662270 0.99954969 0.16661037 0.41667653 0.99950251 0.75006179 0.74979003 0.07823921 0.75007665 0.50001493 0.07821997 0.50004464 0.74991341 0.07835996 0.00041822 0.49967909 0.07853864 0.49990306 0.99993202 0.07822639 0.24971354 0.25028139 0.07849103 0.25010578 0.99999427 0.07819299 0.00039320 0.25028622 0.07838287 0.49999257 0.50005520 0.07819165 0.25007981 0.74995902 0.07821370 0.24979636 0.49975080 0.07842225 0.00025681 0.74941971 0.07829071 0.75022457 0.24980672 0.07821446 0.75004043 0.00004754 0.07821159 0.49949847 0.25014818 0.07827320 0.99996601 0.00008396 0.07817459 0.33259486 0.33307912 0.15624426 0.08415860 0.58207558 0.15646438 0.08441018 0.33344633 0.15675778 0.83358123 0.58287853 0.15585575 0.58404643 0.08296638 0.15560738 0.58399835 0.83282850 0.15573879 0.33389983 0.08239672 0.15577055 0.83400760 0.83290587 0.15557133 0.58389209 0.58244835 0.15585587 0.58447088 0.33213656 0.15538712 0.33378257 0.58321479 0.15562489 0.83414247 0.33253125 0.15561100 0.33357333 0.83279862 0.15578636 0.08344197 0.08304161 0.15557914 0.08323037 0.83319305 0.15549014 0.83383874 0.08276684 0.15594304 0.41985076 0.41516956 0.23339896 0.41955682 0.16310212 0.23454204 0.16779820 0.41466460 0.23675162 0.66812892 0.16507286 0.23521609 0.16765961 0.66733905 0.23448118 0.91751843 0.91563419 0.23495665 0.91584100 0.66699552 0.23474195 0.66786608 0.91524112 0.23485999 0.16789987 0.16322815 0.23463800 0.91560034 0.41561734 0.23475408 0.91748989 0.16529532 0.23496188 0.66792970 0.41536473 0.23503415 0.41797257 0.91468494 0.23490222 0.41788893 0.66557102 0.23537153 0.16766770 0.91526617 0.23483054 0.66716624 0.66558481 0.23498771 0.47609706 0.35262031 0.33034550 0.39700872 0.51111876 0.31738790 0.25086582 0.43144570 0.32287272 0.08558529 0.51173988 0.32091242 0.38835023 0.43981209 0.33493841 0.16807755 0.42210112 0.31395765 0.53146900 0.46785290 0.40456495 0.28353061 0.59703165 0.42921540 0.40369551 0.46793361 0.41524984 position of ions in cartesian coordinates (Angst): 11.08604703 6.40155378 29.03842796 9.70070096 8.80097981 29.03818217 8.31539718 6.40159228 29.03851686 6.92886415 8.80171154 29.03573509 12.47192577 4.00034964 29.03952643 11.08527023 1.59994252 29.03599336 9.70067912 4.00032765 29.03601486 2.77083156 1.60034896 29.03915223 15.24401509 8.80288523 29.03646750 13.85798279 6.40191729 29.03939569 12.47259442 8.80173958 29.03631033 5.54326906 6.40187821 29.03928529 8.31609294 1.59978746 29.03601632 6.92969151 4.00056673 29.03916502 5.54364979 1.59983403 29.03932742 4.15701802 4.00073514 29.03795673 12.47228360 7.19913675 2.27303761 11.08783257 4.80091188 2.27247864 9.70105241 7.20032139 2.27654569 2.77458281 4.79768730 2.28173677 11.08544839 9.60088434 2.27266516 4.15597142 2.40308604 2.28035359 8.31631601 9.60148203 2.27169481 1.39180852 2.40313241 2.27721128 8.31539862 4.80129853 2.27165588 6.92997017 7.20075932 2.27229648 5.53981084 4.79837582 2.27835536 4.15721792 7.19558111 2.27453381 9.70245585 2.39852848 2.27231856 8.31588678 0.00045646 2.27223518 6.92457352 2.40180702 2.27402510 11.08698858 0.00080615 2.27116024 5.53385340 3.19807151 4.53927230 4.15976486 5.58882025 4.54566732 2.78429028 3.20159729 4.55419130 12.47298973 5.59652980 4.52798515 6.93518434 0.79660477 4.52076940 11.09147445 7.99643370 4.52458718 4.15867612 0.79113516 4.52550989 13.86373091 7.99717657 4.51972206 9.70232652 5.59239941 4.52798864 8.32115261 3.18902149 4.51437032 6.93363600 5.59975841 4.52127811 11.09142451 3.19281112 4.52087457 8.31487166 7.99614681 4.52596920 1.38544979 0.79732710 4.51994896 5.54153080 7.99993394 4.51736330 9.70350057 0.79468888 4.53052114 6.95631509 3.98626591 6.78080228 5.55573295 1.56603105 6.81401151 4.15903434 3.98141752 6.87820513 8.32255167 1.58495318 6.83359429 5.55818599 6.40748061 6.81224338 15.24820743 8.79149560 6.82605693 13.85129390 6.40418220 6.81981938 12.47815783 8.78772152 6.82324872 2.76633616 1.56724113 6.81679938 12.45512335 3.99056529 6.82017178 11.08842500 1.58708914 6.82620887 9.70782340 3.98813984 6.82830849 9.70453032 8.78238134 6.82447561 8.32265245 6.39050481 6.83811019 6.93264727 8.78796204 6.82239313 11.08644150 6.39063721 6.82695930 7.23317355 3.38569697 9.59733291 7.23495727 4.90752571 9.22088340 5.17302193 4.14254187 9.38023064 3.78567999 4.91348942 9.32327920 6.74367650 4.22287208 9.73076802 4.20335544 4.05281954 9.12122637 8.48586281 4.49210695 11.75358680 6.45309062 5.73242151 12.46974178 7.06969832 4.49288189 12.06400861 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4763 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4217924E+04 (-0.2538318E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14401.941214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211554 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399999.87933235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88184153 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00103727 eigenvalues EBANDS = 2457.94225402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.92425862 eV energy without entropy = 4217.92322135 energy(sigma->0) = 4217.92391286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4323341E+04 (-0.3927123E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14401.941214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211554 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399999.87933235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88184153 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00252292 eigenvalues EBANDS = -1865.39502711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.41658271 eV energy without entropy = -105.41405979 energy(sigma->0) = -105.41574174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.3215756E+03 (-0.3009054E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14401.941214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211554 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399999.87933235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88184153 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01361515 eigenvalues EBANDS = -2186.98673602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.99215354 eV energy without entropy = -427.00576869 energy(sigma->0) = -426.99669193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.8504804E+01 (-0.8403496E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14401.941214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211554 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399999.87933235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88184153 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01496264 eigenvalues EBANDS = -2195.49288760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.49695763 eV energy without entropy = -435.51192027 energy(sigma->0) = -435.50194517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.2922667E+00 (-0.2915983E+00) number of electron 674.0000014 magnetization 69.8815349 augmentation part 188.3698915 magnetization 53.6062023 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem Tr[quadrupol] -14401.941214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10033E+02 rms(broyden)= 0.10033E+02 rms(prec ) = 0.10107E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211554 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399999.87933235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88184153 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01499782 eigenvalues EBANDS = -2195.78518947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.78922432 eV energy without entropy = -435.80422214 energy(sigma->0) = -435.79422360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9694 total energy-change (2. order) : 0.4787173E+02 (-0.1082015E+02) number of electron 674.0000015 magnetization 67.0051392 augmentation part 199.4854750 magnetization 50.9654097 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.816283 electrons x Angstroem Tr[quadrupol] -14387.203908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019494 eV added-field ion interaction 9.905664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72172E+01 rms(broyden)= 0.72165E+01 rms(prec ) = 0.76960E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9186 0.9186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.53835053 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399143.72843116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.00923726 PAW double counting = 52138.08558760 -50430.18365471 entropy T*S EENTRO = 0.02356743 eigenvalues EBANDS = -2929.13656800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.91749214 eV energy without entropy = -387.94105957 energy(sigma->0) = -387.92534795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11255 total energy-change (2. order) :-0.3881162E+03 (-0.4195169E+02) number of electron 674.0000013 magnetization 65.3848978 augmentation part 182.2148297 magnetization 47.5681713 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.354521 electrons x Angstroem Tr[quadrupol] -14408.168750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.181338 eV added-field ion interaction -133.991377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14526E+02 rms(broyden)= 0.14525E+02 rms(prec ) = 0.19396E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6220 1.0845 0.1594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1218.47946516 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -400043.06707281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.94074316 PAW double counting = 56201.53942095 -54527.70409059 entropy T*S EENTRO = 0.00324833 eigenvalues EBANDS = -2231.69985582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -776.03372270 eV energy without entropy = -776.03697104 energy(sigma->0) = -776.03480548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10076 total energy-change (2. order) : 0.2794297E+03 (-0.1139938E+02) number of electron 674.0000015 magnetization 62.5990106 augmentation part 196.1360245 magnetization 50.1344064 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 2.336628 electrons x Angstroem Tr[quadrupol] -14405.954655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.159730 eV added-field ion interaction 63.213412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90962E+01 rms(broyden)= 0.90959E+01 rms(prec ) = 0.10344E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6401 1.4200 0.3402 0.1600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.70586097 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399756.66895500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.45742300 PAW double counting = 58197.98728635 -56548.94273688 entropy T*S EENTRO = 0.00069206 eigenvalues EBANDS = -2412.61800136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.60401195 eV energy without entropy = -496.60470401 energy(sigma->0) = -496.60424264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) : 0.8965920E+02 (-0.6902121E+01) number of electron 674.0000015 magnetization 60.2802405 augmentation part 200.9846553 magnetization 48.0033606 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.188275 electrons x Angstroem Tr[quadrupol] -14384.970447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001037 eV added-field ion interaction -3.408220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53769E+01 rms(broyden)= 0.53768E+01 rms(prec ) = 0.69683E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7093 1.7149 0.6077 0.3911 0.1237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.24292318 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399135.43866143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.83478544 PAW double counting = 60904.45855755 -59284.53708623 entropy T*S EENTRO = -0.00165001 eigenvalues EBANDS = -2852.97809557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.94480816 eV energy without entropy = -406.94315814 energy(sigma->0) = -406.94425815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10334 total energy-change (2. order) : 0.1097251E+02 (-0.4268185E+01) number of electron 674.0000015 magnetization 58.5974218 augmentation part 200.0997084 magnetization 43.7338770 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.248008 electrons x Angstroem Tr[quadrupol] -14408.000000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.147844 eV added-field ion interaction -54.108721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44262E+01 rms(broyden)= 0.44257E+01 rms(prec ) = 0.62280E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6902 1.8735 0.6499 0.4000 0.4000 0.1277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.39561471 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399702.62335340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.31818314 PAW double counting = 61375.32679092 -59748.58055061 entropy T*S EENTRO = -0.01577533 eigenvalues EBANDS = -2230.26762754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.97229920 eV energy without entropy = -395.95652387 energy(sigma->0) = -395.96704076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10293 total energy-change (2. order) : 0.5098868E+01 (-0.2419661E+01) number of electron 674.0000015 magnetization 56.8978815 augmentation part 199.4354458 magnetization 41.5139489 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.529082 electrons x Angstroem Tr[quadrupol] -14418.458913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008189 eV added-field ion interaction -17.470558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46546E+01 rms(broyden)= 0.46544E+01 rms(prec ) = 0.59520E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6750 2.1596 0.7314 0.4129 0.4129 0.1301 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.17343268 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399925.47711464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34548069 PAW double counting = 61874.43667647 -60249.34587634 entropy T*S EENTRO = -0.00122573 eigenvalues EBANDS = -2039.47922352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.87343147 eV energy without entropy = -390.87220574 energy(sigma->0) = -390.87302290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9946 total energy-change (2. order) : 0.1570399E+02 (-0.7543209E+00) number of electron 674.0000015 magnetization 55.9668825 augmentation part 200.4732183 magnetization 40.0730116 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.108951 electrons x Angstroem Tr[quadrupol] -14409.841954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000347 eV added-field ion interaction 4.247771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27995E+01 rms(broyden)= 0.27987E+01 rms(prec ) = 0.34957E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6362 2.0687 0.6424 0.6424 0.3592 0.3592 0.1290 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.89960310 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399732.41200794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25642045 PAW double counting = 62615.23949927 -60999.12352452 entropy T*S EENTRO = 0.00014037 eigenvalues EBANDS = -2228.50398997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.16944033 eV energy without entropy = -375.16958069 energy(sigma->0) = -375.16948711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10157 total energy-change (2. order) :-0.2399074E+00 (-0.3215354E+00) number of electron 674.0000015 magnetization 55.3185162 augmentation part 200.8287970 magnetization 39.2418016 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.290970 electrons x Angstroem Tr[quadrupol] -14405.649112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002477 eV added-field ion interaction 7.871679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23703E+01 rms(broyden)= 0.23703E+01 rms(prec ) = 0.30476E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5958 2.0823 0.5098 0.5098 0.5055 0.4053 0.4053 0.1293 0.2189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.52138163 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399633.50123412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.03961175 PAW double counting = 62369.58343807 -60751.51296061 entropy T*S EENTRO = -0.00488031 eigenvalues EBANDS = -2332.00912303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.40934772 eV energy without entropy = -375.40446740 energy(sigma->0) = -375.40772095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10131 total energy-change (2. order) : 0.9319068E+00 (-0.1347439E+00) number of electron 674.0000015 magnetization 53.9311697 augmentation part 200.8799159 magnetization 37.9495430 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.295428 electrons x Angstroem Tr[quadrupol] -14403.029605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002553 eV added-field ion interaction 10.636634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15372E+01 rms(broyden)= 0.15372E+01 rms(prec ) = 0.18209E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6223 2.1371 0.7558 0.7558 0.6152 0.3845 0.3845 0.1293 0.2388 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.28626032 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399575.79499568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.22136159 PAW double counting = 62370.19586198 -60752.13554283 entropy T*S EENTRO = -0.01004930 eigenvalues EBANDS = -2389.71475596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47744097 eV energy without entropy = -374.46739166 energy(sigma->0) = -374.47409120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10476 total energy-change (2. order) :-0.3399480E+01 (-0.1352384E+00) number of electron 674.0000015 magnetization 51.8819356 augmentation part 201.0157479 magnetization 35.8097177 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.342779 electrons x Angstroem Tr[quadrupol] -14397.899982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003437 eV added-field ion interaction 12.341457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12779E+01 rms(broyden)= 0.12778E+01 rms(prec ) = 0.14552E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6309 2.0923 0.9116 0.9116 0.5521 0.5521 0.3606 0.3606 0.1293 0.2316 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.99019936 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399478.07651588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.07257114 PAW double counting = 62474.50188841 -60857.63114205 entropy T*S EENTRO = -0.00516840 eigenvalues EBANDS = -2488.20317282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.87692132 eV energy without entropy = -377.87175293 energy(sigma->0) = -377.87519852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10634 total energy-change (2. order) :-0.5612322E+01 (-0.1400334E+00) number of electron 674.0000015 magnetization 49.4685252 augmentation part 200.8859124 magnetization 34.1873162 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.458055 electrons x Angstroem Tr[quadrupol] -14396.745203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006138 eV added-field ion interaction 28.791914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14323E+01 rms(broyden)= 0.14323E+01 rms(prec ) = 0.17517E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6447 1.7994 1.1453 1.1453 0.6854 0.6854 0.3567 0.3567 0.3508 0.1293 0.2449 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.43795507 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399456.87259865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.11909937 PAW double counting = 62406.69650387 -60788.10495528 entropy T*S EENTRO = -0.02103773 eigenvalues EBANDS = -2530.21862863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48924307 eV energy without entropy = -383.46820533 energy(sigma->0) = -383.48223049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10890 total energy-change (2. order) :-0.3807626E+01 (-0.1570868E+00) number of electron 674.0000015 magnetization 47.4570777 augmentation part 200.5333425 magnetization 32.2697850 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.541798 electrons x Angstroem Tr[quadrupol] -14396.871279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008588 eV added-field ion interaction 24.356564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98705E+00 rms(broyden)= 0.98703E+00 rms(prec ) = 0.11449E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6597 1.7714 1.7714 0.9436 0.6844 0.6844 0.5634 0.3514 0.3514 0.1293 0.2528 0.2228 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.00015570 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399483.21420990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71526126 PAW double counting = 62261.35175316 -60639.74914119 entropy T*S EENTRO = -0.00255457 eigenvalues EBANDS = -2503.87255200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.29686863 eV energy without entropy = -387.29431406 energy(sigma->0) = -387.29601711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10385 total energy-change (2. order) :-0.3118939E+01 (-0.6744055E-01) number of electron 674.0000015 magnetization 44.9072235 augmentation part 200.4161090 magnetization 30.2029628 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.645829 electrons x Angstroem Tr[quadrupol] -14396.530639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012202 eV added-field ion interaction 21.325609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69757E+00 rms(broyden)= 0.69755E+00 rms(prec ) = 0.77116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6708 1.9331 1.9331 0.9424 0.6674 0.6674 0.6319 0.3650 0.3650 0.4225 0.1293 0.2372 0.2372 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.96558608 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399487.22105255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.34823187 PAW double counting = 62266.33716575 -60644.27418321 entropy T*S EENTRO = -0.00724542 eigenvalues EBANDS = -2498.03872935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.41580792 eV energy without entropy = -390.40856249 energy(sigma->0) = -390.41339278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.3728704E+01 (-0.7076672E-01) number of electron 674.0000015 magnetization 41.6322299 augmentation part 200.4340390 magnetization 27.7420828 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.747634 electrons x Angstroem Tr[quadrupol] -14395.455323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016353 eV added-field ion interaction 22.456611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66392E+00 rms(broyden)= 0.66391E+00 rms(prec ) = 0.74518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7064 2.1116 2.1116 0.8900 0.8900 0.7086 0.7086 0.6364 0.3620 0.3620 0.1293 0.3176 0.2444 0.2287 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.09243812 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399465.49818007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.70814609 PAW double counting = 62313.57603671 -60692.09429250 entropy T*S EENTRO = -0.01323068 eigenvalues EBANDS = -2521.38984866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.14451206 eV energy without entropy = -394.13128139 energy(sigma->0) = -394.14010184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11505 total energy-change (2. order) :-0.3337059E+01 (-0.9717927E-01) number of electron 674.0000015 magnetization 38.4571120 augmentation part 200.4852294 magnetization 25.7735646 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.809460 electrons x Angstroem Tr[quadrupol] -14395.245714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019169 eV added-field ion interaction 38.804493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71039E+00 rms(broyden)= 0.71038E+00 rms(prec ) = 0.81474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7223 2.2409 2.2409 1.0703 1.0703 0.7050 0.7050 0.5393 0.4529 0.3578 0.3578 0.1293 0.3104 0.2402 0.2256 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.43750372 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399443.77662882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.50386715 PAW double counting = 62317.62684797 -60696.52408081 entropy T*S EENTRO = -0.01538450 eigenvalues EBANDS = -2560.20811463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.48157101 eV energy without entropy = -397.46618651 energy(sigma->0) = -397.47644284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11683 total energy-change (2. order) :-0.2744123E+01 (-0.9354479E-01) number of electron 674.0000015 magnetization 35.4024683 augmentation part 200.4331479 magnetization 23.9944433 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.831007 electrons x Angstroem Tr[quadrupol] -14395.494141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020203 eV added-field ion interaction 42.316853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66611E+00 rms(broyden)= 0.66610E+00 rms(prec ) = 0.74293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7494 2.4476 2.4476 1.2440 1.2440 0.6818 0.6818 0.5862 0.5862 0.3583 0.3583 0.1293 0.3437 0.1890 0.2364 0.2324 0.2245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.94883013 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399442.77855000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.63875032 PAW double counting = 62282.17577664 -60660.95482269 entropy T*S EENTRO = -0.01563717 eigenvalues EBANDS = -2565.71446052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.22569438 eV energy without entropy = -400.21005720 energy(sigma->0) = -400.22048198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11725 total energy-change (2. order) :-0.2687743E+01 (-0.7910326E-01) number of electron 674.0000015 magnetization 29.8002619 augmentation part 200.3432819 magnetization 19.4816013 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.794323 electrons x Angstroem Tr[quadrupol] -14395.771057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018459 eV added-field ion interaction 38.078807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57440E+00 rms(broyden)= 0.57439E+00 rms(prec ) = 0.63932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8289 3.8803 2.2817 1.3837 1.3837 0.6801 0.6801 0.6716 0.6716 0.4492 0.3597 0.3597 0.1293 0.2996 0.2432 0.2282 0.1888 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.71252816 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399449.82102393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.64404387 PAW double counting = 62219.47460466 -60597.86930392 entropy T*S EENTRO = -0.01543616 eigenvalues EBANDS = -2555.51326939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.91343779 eV energy without entropy = -402.89800164 energy(sigma->0) = -402.90829241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12847 total energy-change (2. order) :-0.4420454E+01 (-0.1920992E+00) number of electron 674.0000015 magnetization 26.1362597 augmentation part 200.1340572 magnetization 18.1069821 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.651899 electrons x Angstroem Tr[quadrupol] -14396.548037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012433 eV added-field ion interaction 25.416104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63881E+00 rms(broyden)= 0.63880E+00 rms(prec ) = 0.74858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8633 4.6670 2.3968 1.4226 1.4226 0.6876 0.6876 0.7005 0.7005 0.5546 0.3596 0.3596 0.1293 0.3029 0.3029 0.2378 0.2284 0.1893 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.05585143 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399470.68242004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.34918639 PAW double counting = 62100.43081136 -60478.18342621 entropy T*S EENTRO = -0.02522884 eigenvalues EBANDS = -2523.75308472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.33389172 eV energy without entropy = -407.30866289 energy(sigma->0) = -407.32548211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11962 total energy-change (2. order) :-0.2142702E+01 (-0.7403796E-01) number of electron 674.0000015 magnetization 25.0486088 augmentation part 200.0280222 magnetization 18.8046329 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.486381 electrons x Angstroem Tr[quadrupol] -14397.846013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006921 eV added-field ion interaction 17.511760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69909E+00 rms(broyden)= 0.69909E+00 rms(prec ) = 0.83847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8186 4.6213 2.3706 1.4159 1.4159 0.6866 0.6866 0.7018 0.7018 0.5576 0.3596 0.3596 0.1293 0.3057 0.3057 0.2388 0.2283 0.1889 0.1907 0.0887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.15701907 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399492.89516038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.73883784 PAW double counting = 62011.82471441 -60389.21842897 entropy T*S EENTRO = -0.02216451 eigenvalues EBANDS = -2494.53582961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.47659323 eV energy without entropy = -409.45442872 energy(sigma->0) = -409.46920506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10605 total energy-change (2. order) :-0.1488109E+00 (-0.7986002E-02) number of electron 674.0000015 magnetization 24.8131767 augmentation part 200.0031737 magnetization 19.0557910 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.462666 electrons x Angstroem Tr[quadrupol] -14399.451468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006262 eV added-field ion interaction 35.983889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64941E+00 rms(broyden)= 0.64940E+00 rms(prec ) = 0.76848E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8053 4.5923 2.3529 1.4096 1.4096 0.6879 0.6879 0.7087 0.7087 0.4860 0.5750 0.3595 0.3595 0.3111 0.3111 0.1293 0.2381 0.2285 0.1884 0.1884 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.62980612 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399501.87402970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.63683162 PAW double counting = 61982.79114105 -60360.07284343 entropy T*S EENTRO = -0.02164635 eigenvalues EBANDS = -2504.18908231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62540409 eV energy without entropy = -409.60375774 energy(sigma->0) = -409.61818864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10820 total energy-change (2. order) :-0.1648138E+00 (-0.1689996E-02) number of electron 674.0000015 magnetization 25.2431444 augmentation part 199.9989268 magnetization 19.6095339 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.476401 electrons x Angstroem Tr[quadrupol] -14400.105793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006640 eV added-field ion interaction 47.002017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63507E+00 rms(broyden)= 0.63507E+00 rms(prec ) = 0.74453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8007 4.6059 2.3446 1.4084 1.4084 0.9137 0.6902 0.6902 0.7084 0.7084 0.5855 0.3594 0.3594 0.1293 0.3071 0.3071 0.2212 0.2212 0.2377 0.2285 0.1890 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.64755662 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399503.71124900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.46947363 PAW double counting = 61977.70920825 -60354.98486368 entropy T*S EENTRO = -0.02178705 eigenvalues EBANDS = -2513.37297561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79021794 eV energy without entropy = -409.76843089 energy(sigma->0) = -409.78295559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) : 0.1282794E+00 (-0.5677913E-03) number of electron 674.0000015 magnetization 26.8637020 augmentation part 200.0005598 magnetization 20.9972796 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.522307 electrons x Angstroem Tr[quadrupol] -14400.294321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007981 eV added-field ion interaction 57.764627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59775E+00 rms(broyden)= 0.59774E+00 rms(prec ) = 0.68582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8285 4.5537 2.3319 1.9043 1.3959 1.3959 0.6953 0.6953 0.7164 0.7164 0.5604 0.4008 0.4008 0.3593 0.3593 0.1293 0.2946 0.2946 0.2397 0.2278 0.1888 0.1910 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.40882553 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399502.01018207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.55063022 PAW double counting = 61986.91015806 -60364.18675256 entropy T*S EENTRO = -0.02442880 eigenvalues EBANDS = -2525.78460780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.66193851 eV energy without entropy = -409.63750971 energy(sigma->0) = -409.65379558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12328 total energy-change (2. order) : 0.2921740E+00 (-0.5085271E-02) number of electron 674.0000015 magnetization 31.2979542 augmentation part 200.0118954 magnetization 24.4852989 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.540771 electrons x Angstroem Tr[quadrupol] -14398.905680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008555 eV added-field ion interaction 38.831567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56071E+00 rms(broyden)= 0.56070E+00 rms(prec ) = 0.63880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9521 4.6415 4.7228 2.3235 1.3699 1.3699 0.6997 0.6997 0.7499 0.7499 0.6510 0.6510 0.4999 0.3594 0.3594 0.1293 0.3210 0.3210 0.2469 0.2469 0.2270 0.1887 0.1933 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.47519123 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399496.62871972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.83758387 PAW double counting = 62013.54190832 -60390.80291860 entropy T*S EENTRO = -0.02589802 eigenvalues EBANDS = -2512.24133050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.36976451 eV energy without entropy = -409.34386649 energy(sigma->0) = -409.36113184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15566 total energy-change (2. order) : 0.9381121E+00 (-0.2901984E-01) number of electron 674.0000015 magnetization 34.8092671 augmentation part 200.0500808 magnetization 25.6892352 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.682749 electrons x Angstroem Tr[quadrupol] -14396.976965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013637 eV added-field ion interaction 34.767172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50434E+00 rms(broyden)= 0.50433E+00 rms(prec ) = 0.54531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0489 7.0501 4.9286 2.3866 1.3845 1.3845 0.6944 0.6944 0.7980 0.7980 0.6917 0.6917 0.5429 0.3593 0.3593 0.3590 0.3590 0.1293 0.2987 0.2432 0.2432 0.2274 0.1887 0.1922 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.40571452 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399480.13138396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.93384264 PAW double counting = 62064.91900268 -60442.13151521 entropy T*S EENTRO = -0.01044516 eigenvalues EBANDS = -2524.89128683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.43165240 eV energy without entropy = -408.42120724 energy(sigma->0) = -408.42817068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14642 total energy-change (2. order) : 0.1214187E+00 (-0.1163520E-01) number of electron 674.0000015 magnetization 28.7447426 augmentation part 200.0301077 magnetization 18.6309025 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.783396 electrons x Angstroem Tr[quadrupol] -14395.621973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017954 eV added-field ion interaction 32.880260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57677E+00 rms(broyden)= 0.57676E+00 rms(prec ) = 0.58988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9151 5.6164 3.1181 2.3125 1.3970 1.3970 1.0222 0.6959 0.6959 0.7988 0.7988 0.6638 0.6638 0.5748 0.3593 0.3593 0.3556 0.3556 0.1293 0.2985 0.2430 0.2430 0.2274 0.1887 0.1923 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.51448531 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399468.46280856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.34664457 PAW double counting = 62094.63981579 -60471.75205873 entropy T*S EENTRO = -0.00958970 eigenvalues EBANDS = -2535.06114130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.31023370 eV energy without entropy = -408.30064400 energy(sigma->0) = -408.30703714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15455 total energy-change (2. order) :-0.2136271E+01 (-0.3392620E-01) number of electron 674.0000015 magnetization 18.2325651 augmentation part 200.0019594 magnetization 10.0962115 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.567760 electrons x Angstroem Tr[quadrupol] -14397.727920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009431 eV added-field ion interaction 20.441739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56591E+00 rms(broyden)= 0.56590E+00 rms(prec ) = 0.61048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0316 8.4774 2.3376 2.3376 2.2910 1.4741 1.4741 0.8610 0.8610 0.6935 0.6935 0.6320 0.6320 0.6195 0.3593 0.3593 0.4173 0.3842 0.1293 0.3044 0.2440 0.2440 0.2273 0.2158 0.1887 0.1924 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.08448851 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399499.49600754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.08318708 PAW double counting = 62024.50974444 -60401.64440879 entropy T*S EENTRO = -0.02030416 eigenvalues EBANDS = -2491.43762332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.44650487 eV energy without entropy = -410.42620071 energy(sigma->0) = -410.43973681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17153 total energy-change (2. order) :-0.2287237E+01 (-0.1403972E+00) number of electron 674.0000015 magnetization 8.3931736 augmentation part 199.8913439 magnetization 5.1003589 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.152469 electrons x Angstroem Tr[quadrupol] -14402.687082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000680 eV added-field ion interaction 3.214962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61715E+00 rms(broyden)= 0.61711E+00 rms(prec ) = 0.63062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1391 11.1525 2.7161 2.7161 2.2904 1.5109 1.5109 0.9348 0.9348 0.6928 0.6928 0.6639 0.6639 0.5002 0.5002 0.3594 0.3594 0.3742 0.1293 0.3101 0.2922 0.2428 0.2428 0.2275 0.1927 0.1888 0.1705 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.86646180 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399573.56662402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.01863347 PAW double counting = 61877.08330044 -60254.02115076 entropy T*S EENTRO = -0.00380275 eigenvalues EBANDS = -2400.58497940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.73374230 eV energy without entropy = -412.72993955 energy(sigma->0) = -412.73247471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16679 total energy-change (2. order) :-0.2394292E+01 (-0.6519782E-01) number of electron 674.0000015 magnetization 4.6329223 augmentation part 199.8285891 magnetization 3.2589459 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.163742 electrons x Angstroem Tr[quadrupol] -14408.265346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000784 eV added-field ion interaction -9.803745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56261E+00 rms(broyden)= 0.56259E+00 rms(prec ) = 0.69455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1481 12.2775 2.7119 2.7119 2.2567 1.5392 1.5392 0.9021 0.9021 0.6926 0.6926 0.6586 0.6586 0.5066 0.5066 0.3593 0.3593 0.3844 0.1293 0.3039 0.3039 0.2983 0.2416 0.2416 0.2271 0.1703 0.1889 0.1917 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.84765013 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399655.82388712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02837950 PAW double counting = 61774.84299896 -60151.51989946 entropy T*S EENTRO = 0.01288303 eigenvalues EBANDS = -2305.99057857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12803461 eV energy without entropy = -415.14091764 energy(sigma->0) = -415.13232895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14122 total energy-change (2. order) :-0.5169264E-02 (-0.8764972E-02) number of electron 674.0000015 magnetization 4.3062453 augmentation part 199.8250075 magnetization 3.6572487 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.373388 electrons x Angstroem Tr[quadrupol] -14410.255549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004079 eV added-field ion interaction -13.443527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45958E+00 rms(broyden)= 0.45958E+00 rms(prec ) = 0.54825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1545 12.9275 2.7121 2.7121 2.2142 1.5565 1.5565 0.6950 0.6950 0.7658 0.7658 0.7255 0.7255 0.6836 0.4946 0.4946 0.4866 0.3593 0.3593 0.3752 0.1293 0.3069 0.2912 0.2427 0.2427 0.2273 0.1887 0.1924 0.1705 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.20457413 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399678.50668246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93241276 PAW double counting = 61762.75774133 -60139.62619744 entropy T*S EENTRO = 0.00650996 eigenvalues EBANDS = -2279.37598106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13320388 eV energy without entropy = -415.13971383 energy(sigma->0) = -415.13537386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11901 total energy-change (2. order) :-0.3438505E+00 (-0.2477292E-02) number of electron 674.0000015 magnetization 4.4876876 augmentation part 199.8496210 magnetization 3.9827415 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.422548 electrons x Angstroem Tr[quadrupol] -14410.405978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005223 eV added-field ion interaction -10.170583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38641E+00 rms(broyden)= 0.38641E+00 rms(prec ) = 0.44712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1935 14.0271 2.8260 2.8260 2.1209 1.5912 1.5912 1.0112 1.0112 0.8159 0.8159 0.6946 0.6946 0.6094 0.6094 0.5108 0.5108 0.3593 0.3593 0.1293 0.3464 0.3464 0.3012 0.2272 0.2519 0.2411 0.2411 0.1923 0.1887 0.1704 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.47637340 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399673.76534004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.47150349 PAW double counting = 61791.36369936 -60168.59899942 entropy T*S EENTRO = 0.00755062 eigenvalues EBANDS = -2286.90626070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47705439 eV energy without entropy = -415.48460501 energy(sigma->0) = -415.47957126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12724 total energy-change (2. order) :-0.4337675E+00 (-0.4625145E-02) number of electron 674.0000015 magnetization 3.1938619 augmentation part 199.9030039 magnetization 2.6730646 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.420836 electrons x Angstroem Tr[quadrupol] -14410.278280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005181 eV added-field ion interaction -10.129367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37802E+00 rms(broyden)= 0.37801E+00 rms(prec ) = 0.45012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 16.4148 2.8077 2.8077 1.7918 1.7689 1.7689 1.1567 1.1567 0.9399 0.9399 0.6938 0.6938 0.6113 0.6113 0.5104 0.5104 0.3593 0.3593 0.3739 0.3739 0.1293 0.3071 0.2868 0.2419 0.2419 0.2273 0.1704 0.1925 0.1887 0.1847 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.51763122 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399661.98836348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.91513443 PAW double counting = 61841.08885645 -60218.91247594 entropy T*S EENTRO = 0.00401896 eigenvalues EBANDS = -2298.01004246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91082189 eV energy without entropy = -415.91484085 energy(sigma->0) = -415.91216155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13218 total energy-change (2. order) :-0.2722289E+00 (-0.5472779E-02) number of electron 674.0000015 magnetization 1.5985789 augmentation part 199.9615216 magnetization 1.3371979 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.436815 electrons x Angstroem Tr[quadrupol] -14410.227024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005582 eV added-field ion interaction -24.850265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37203E+00 rms(broyden)= 0.37202E+00 rms(prec ) = 0.48112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3079 18.6610 2.6544 2.6544 2.0664 2.0664 1.4519 1.2059 1.2059 1.0208 1.0208 0.6934 0.6934 0.6253 0.6253 0.5023 0.4610 0.4610 0.3593 0.3593 0.3963 0.3450 0.1293 0.3026 0.2727 0.2421 0.2421 0.2273 0.1924 0.1887 0.1851 0.1704 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.79633306 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399656.90254350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50178808 PAW double counting = 61876.59798440 -60255.02560595 entropy T*S EENTRO = 0.00590053 eigenvalues EBANDS = -2287.63132630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18305078 eV energy without entropy = -416.18895131 energy(sigma->0) = -416.18501763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12157 total energy-change (2. order) :-0.1962293E-01 (-0.2813239E-02) number of electron 674.0000015 magnetization 0.9513442 augmentation part 200.0069839 magnetization 1.0018666 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.467948 electrons x Angstroem Tr[quadrupol] -14410.105602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006406 eV added-field ion interaction -33.602287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31529E+00 rms(broyden)= 0.31529E+00 rms(prec ) = 0.41284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3627 20.6789 2.5590 2.5590 2.2654 2.2654 1.4353 1.2860 1.2860 1.1058 1.1058 0.6937 0.6937 0.6863 0.6863 0.6232 0.4590 0.4590 0.3593 0.3593 0.4279 0.3759 0.1293 0.3087 0.2974 0.2273 0.2502 0.2410 0.2410 0.1924 0.1887 0.1852 0.1704 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.04348656 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399651.37734803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31038715 PAW double counting = 61882.12647965 -60260.88397101 entropy T*S EENTRO = 0.00464624 eigenvalues EBANDS = -2283.90077318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20267372 eV energy without entropy = -416.20731996 energy(sigma->0) = -416.20422246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11535 total energy-change (2. order) :-0.1860355E+00 (-0.1915656E-02) number of electron 674.0000015 magnetization 1.1948088 augmentation part 200.0448841 magnetization 1.3300163 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.487643 electrons x Angstroem Tr[quadrupol] -14410.117887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006957 eV added-field ion interaction -23.376962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21233E+00 rms(broyden)= 0.21233E+00 rms(prec ) = 0.26113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 21.0128 2.5515 2.5515 2.2951 2.2951 1.4888 1.3645 1.3645 1.1038 1.1038 0.6939 0.6939 0.7059 0.7059 0.6063 0.4557 0.4557 0.4523 0.3593 0.3593 0.3542 0.3542 0.1293 0.3133 0.2866 0.2273 0.2415 0.2415 0.2412 0.1924 0.1887 0.1853 0.1704 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.26826083 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399632.21261363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92788617 PAW double counting = 61881.65121988 -60260.59435597 entropy T*S EENTRO = 0.00417989 eigenvalues EBANDS = -2312.90770527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38870920 eV energy without entropy = -416.39288909 energy(sigma->0) = -416.39010250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10581 total energy-change (2. order) :-0.3389791E+00 (-0.6869566E-03) number of electron 674.0000015 magnetization 1.1768637 augmentation part 200.0597619 magnetization 1.2371927 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.451271 electrons x Angstroem Tr[quadrupol] -14409.769253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005958 eV added-field ion interaction -16.247640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17614E+00 rms(broyden)= 0.17614E+00 rms(prec ) = 0.21609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 21.1923 2.5223 2.5223 2.3111 2.3111 1.5400 1.3854 1.3854 1.1061 1.1061 0.6942 0.6942 0.7204 0.7204 0.5664 0.4590 0.4590 0.3593 0.3593 0.4093 0.3962 0.3962 0.1293 0.3316 0.2992 0.2833 0.2434 0.2434 0.2273 0.2334 0.1924 0.1887 0.1853 0.1704 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.39858214 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399615.85297729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51513962 PAW double counting = 61885.64125849 -60264.61819903 entropy T*S EENTRO = 0.00372081 eigenvalues EBANDS = -2336.28963199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72768833 eV energy without entropy = -416.73140914 energy(sigma->0) = -416.72892860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10386 total energy-change (2. order) :-0.9975716E-01 (-0.2749328E-03) number of electron 674.0000015 magnetization 1.0151573 augmentation part 200.0684402 magnetization 1.0698490 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.422263 electrons x Angstroem Tr[quadrupol] -14409.020925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005216 eV added-field ion interaction -24.022395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17223E+00 rms(broyden)= 0.17223E+00 rms(prec ) = 0.21454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3244 21.5266 2.4820 2.4820 2.3402 2.3402 1.7302 1.3556 1.3556 1.1252 1.1252 0.6942 0.6942 0.7647 0.7647 0.5891 0.5891 0.5455 0.4594 0.4594 0.3593 0.3593 0.3940 0.3644 0.1293 0.3089 0.2914 0.2273 0.2466 0.2406 0.2406 0.1924 0.1856 0.1886 0.1890 0.1704 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.62456811 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399606.82239821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.38362839 PAW double counting = 61884.96529055 -60263.93262159 entropy T*S EENTRO = 0.00301641 eigenvalues EBANDS = -2337.52334806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82744549 eV energy without entropy = -416.83046191 energy(sigma->0) = -416.82845097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11211 total energy-change (2. order) :-0.4904984E-01 (-0.4514261E-03) number of electron 674.0000015 magnetization 0.9536614 augmentation part 200.0826632 magnetization 1.0132665 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.374769 electrons x Angstroem Tr[quadrupol] -14408.269326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004109 eV added-field ion interaction -24.674992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16679E+00 rms(broyden)= 0.16679E+00 rms(prec ) = 0.21113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 22.0198 2.4813 2.4813 2.5975 2.5975 2.1079 1.2696 1.2696 1.0887 1.0887 1.0342 1.0342 0.6936 0.6936 0.6525 0.6525 0.5675 0.4642 0.4642 0.3593 0.3593 0.4283 0.3742 0.1293 0.3184 0.3060 0.2849 0.2273 0.2425 0.2425 0.2386 0.1924 0.1887 0.1853 0.1661 0.1706 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.97307897 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399589.43737596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.27730972 PAW double counting = 61880.43835695 -60259.35918306 entropy T*S EENTRO = 0.00345938 eigenvalues EBANDS = -2354.24656025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87649533 eV energy without entropy = -416.87995471 energy(sigma->0) = -416.87764846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12595 total energy-change (2. order) :-0.9025917E-01 (-0.1177130E-02) number of electron 674.0000015 magnetization 1.3948142 augmentation part 200.1188576 magnetization 1.4188432 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.288635 electrons x Angstroem Tr[quadrupol] -14406.927903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002437 eV added-field ion interaction -19.003913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12418E+00 rms(broyden)= 0.12418E+00 rms(prec ) = 0.15552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3396 21.8338 2.8019 2.8019 2.4839 2.4839 2.2012 1.3725 1.3725 1.0758 1.0758 1.0861 1.0861 0.6937 0.6937 0.6720 0.6720 0.5353 0.5353 0.4591 0.4591 0.3593 0.3593 0.3748 0.3748 0.1293 0.3162 0.2975 0.2773 0.2273 0.2429 0.2429 0.2366 0.1924 0.1887 0.1853 0.1661 0.1704 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.64582963 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399552.30518049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05391543 PAW double counting = 61881.57890171 -60260.51790842 entropy T*S EENTRO = 0.00270448 eigenvalues EBANDS = -2396.89943575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96675450 eV energy without entropy = -416.96945898 energy(sigma->0) = -416.96765599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12290 total energy-change (2. order) :-0.1664175E+00 (-0.8841323E-03) number of electron 674.0000015 magnetization 1.7024272 augmentation part 200.1386465 magnetization 1.5855087 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.196618 electrons x Angstroem Tr[quadrupol] -14405.632480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001131 eV added-field ion interaction -11.772178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90277E-01 rms(broyden)= 0.90275E-01 rms(prec ) = 0.11190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3407 21.6396 3.0773 3.0773 2.4824 2.4824 2.1757 1.4018 1.4018 1.2530 1.2530 1.1141 1.1141 0.6938 0.6938 0.6701 0.6701 0.6364 0.6364 0.4629 0.4629 0.3593 0.3593 0.4299 0.3696 0.1293 0.3436 0.3069 0.2947 0.2727 0.2273 0.2426 0.2426 0.2371 0.1924 0.1887 0.1853 0.1704 0.1660 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.87887055 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399519.15113134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79749221 PAW double counting = 61894.67984521 -60273.67589074 entropy T*S EENTRO = 0.00264419 eigenvalues EBANDS = -2437.13942100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13317202 eV energy without entropy = -417.13581621 energy(sigma->0) = -417.13405342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13021 total energy-change (2. order) :-0.1650301E+00 (-0.1367664E-02) number of electron 674.0000015 magnetization 1.2061030 augmentation part 200.1625939 magnetization 0.9537532 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.066642 electrons x Angstroem Tr[quadrupol] -14403.766208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction -3.393580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75830E-01 rms(broyden)= 0.75826E-01 rms(prec ) = 0.92620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 21.8348 3.7304 2.8518 2.4996 2.4996 2.2176 2.2176 1.2625 1.1440 1.1440 1.1895 1.1895 0.6937 0.6937 0.6712 0.6712 0.6922 0.6922 0.4634 0.4634 0.3593 0.3593 0.4403 0.4063 0.3644 0.1293 0.3213 0.3054 0.2884 0.2625 0.2273 0.2429 0.2429 0.2365 0.1924 0.1887 0.1853 0.1704 0.1660 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.25846940 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399473.58136183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52456762 PAW double counting = 61914.90897517 -60293.99047775 entropy T*S EENTRO = 0.00219496 eigenvalues EBANDS = -2490.89498863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29820214 eV energy without entropy = -417.30039710 energy(sigma->0) = -417.29893379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12463 total energy-change (2. order) :-0.6447747E-01 (-0.1069587E-02) number of electron 674.0000015 magnetization 0.4985869 augmentation part 200.1886272 magnetization 0.2929416 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.028186 electrons x Angstroem Tr[quadrupol] -14402.179811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 1.098920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53222E-01 rms(broyden)= 0.53218E-01 rms(prec ) = 0.66837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 22.2804 5.3756 2.5165 2.5165 2.5695 2.3945 2.3945 1.3192 1.2025 1.2025 1.1227 1.1227 0.6937 0.6937 0.7691 0.7691 0.6731 0.6731 0.5124 0.5124 0.4614 0.4614 0.3593 0.3593 0.3642 0.3642 0.1293 0.3144 0.2990 0.2829 0.2273 0.2507 0.2426 0.2426 0.2363 0.1924 0.1887 0.1853 0.1704 0.1660 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.75107640 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399434.49860307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35396442 PAW double counting = 61927.58440910 -60306.76181417 entropy T*S EENTRO = 0.00210764 eigenvalues EBANDS = -2534.26823884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36267961 eV energy without entropy = -417.36478725 energy(sigma->0) = -417.36338216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11519 total energy-change (2. order) :-0.6864884E-01 (-0.5682554E-03) number of electron 674.0000015 magnetization 0.1606073 augmentation part 200.2034906 magnetization 0.0879952 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.065099 electrons x Angstroem Tr[quadrupol] -14401.322991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000124 eV added-field ion interaction 2.149594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43415E-01 rms(broyden)= 0.43414E-01 rms(prec ) = 0.53353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3975 22.4505 6.3125 2.5200 2.5200 2.6329 2.3899 2.3899 1.3486 1.2612 1.2612 1.0656 1.0656 0.9216 0.6937 0.6937 0.7202 0.6750 0.6750 0.5305 0.5305 0.4584 0.4584 0.3593 0.3593 0.4061 0.3605 0.3605 0.1293 0.3079 0.2954 0.2766 0.2273 0.2426 0.2426 0.2441 0.2363 0.1924 0.1887 0.1853 0.1704 0.1660 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.80165004 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399414.20208031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22875663 PAW double counting = 61931.98697773 -60311.23116678 entropy T*S EENTRO = 0.00170148 eigenvalues EBANDS = -2555.49158616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43132846 eV energy without entropy = -417.43302994 energy(sigma->0) = -417.43189562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11080 total energy-change (2. order) :-0.3638053E-01 (-0.3337851E-03) number of electron 674.0000015 magnetization 0.0627890 augmentation part 200.2097367 magnetization 0.0633869 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.089446 electrons x Angstroem Tr[quadrupol] -14400.655123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction 2.686689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34184E-01 rms(broyden)= 0.34183E-01 rms(prec ) = 0.37360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 22.5626 7.2270 2.5206 2.5206 2.6940 2.4050 2.4050 1.3175 1.3175 1.2203 1.2203 1.0380 1.0380 0.6937 0.6937 0.7577 0.7577 0.6382 0.6382 0.5542 0.5542 0.4623 0.4623 0.3593 0.3593 0.3744 0.3744 0.1293 0.3185 0.3128 0.2941 0.2749 0.2273 0.2425 0.2425 0.2426 0.2358 0.1924 0.1887 0.1853 0.1704 0.1660 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.33863462 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399400.19490117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16742074 PAW double counting = 61937.18957864 -60316.48407776 entropy T*S EENTRO = 0.00164170 eigenvalues EBANDS = -2569.96042468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46770899 eV energy without entropy = -417.46935069 energy(sigma->0) = -417.46825622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11587 total energy-change (2. order) :-0.6989531E-01 (-0.4238624E-03) number of electron 674.0000015 magnetization -0.2209280 augmentation part 200.2077843 magnetization -0.1937578 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.112755 electrons x Angstroem Tr[quadrupol] -14399.978256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000372 eV added-field ion interaction 3.386804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30136E-01 rms(broyden)= 0.30135E-01 rms(prec ) = 0.31884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4414 22.8808 8.1787 2.5186 2.5186 2.6067 2.6067 2.5164 1.3146 1.3146 1.3699 1.3699 1.0768 1.0768 0.8910 0.8910 0.6937 0.6937 0.6577 0.6577 0.5816 0.5816 0.4630 0.4630 0.4595 0.3593 0.3593 0.3670 0.3670 0.1293 0.3193 0.3092 0.2918 0.2734 0.2273 0.2430 0.2430 0.2411 0.2361 0.1924 0.1887 0.1853 0.1704 0.1660 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.03861216 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399387.56134204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09446987 PAW double counting = 61942.69414150 -60322.01727347 entropy T*S EENTRO = 0.00139004 eigenvalues EBANDS = -2583.26202127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53760430 eV energy without entropy = -417.53899433 energy(sigma->0) = -417.53806764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11834 total energy-change (2. order) :-0.7269855E-01 (-0.4813760E-03) number of electron 674.0000015 magnetization -0.2253896 augmentation part 200.2027484 magnetization -0.1296705 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.109406 electrons x Angstroem Tr[quadrupol] -14399.656267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000350 eV added-field ion interaction 3.612635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28549E-01 rms(broyden)= 0.28548E-01 rms(prec ) = 0.30717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4506 23.1872 7.3968 2.4968 2.4968 2.5775 2.5775 1.5440 1.5440 1.3058 0.9311 0.9311 0.8698 0.8109 0.8109 0.6734 0.6734 0.5360 0.5360 0.4322 0.4322 0.4512 0.3757 0.3757 0.3449 0.3449 0.1487 0.3129 0.3078 0.2930 0.1669 0.1691 0.1691 0.1861 0.1935 0.1922 0.2729 0.2476 0.2314 0.2411 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.26446490 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399382.22514063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02919039 PAW double counting = 61939.30951454 -60318.62229885 entropy T*S EENTRO = 0.00149664 eigenvalues EBANDS = -2588.84194875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61030285 eV energy without entropy = -417.61179950 energy(sigma->0) = -417.61080173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.8761672E-02 (-0.1814945E-03) number of electron 674.0000015 magnetization -0.0079294 augmentation part 200.1909684 magnetization 0.0901300 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.074492 electrons x Angstroem Tr[quadrupol] -14400.122749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000162 eV added-field ion interaction 2.682005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21557E-01 rms(broyden)= 0.21555E-01 rms(prec ) = 0.23852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 22.6883 8.5127 2.4895 2.4895 2.7020 2.0336 1.9438 1.4573 1.4573 0.9143 0.9143 0.9288 0.9288 0.8127 0.7162 0.7162 0.5692 0.5692 0.4545 0.4545 0.4309 0.4222 0.4038 0.3438 0.3438 0.1412 0.3410 0.3185 0.1669 0.1686 0.1686 0.1862 0.1922 0.1922 0.3027 0.2905 0.2722 0.2476 0.2315 0.2408 0.2365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.33402249 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399394.23079885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05982365 PAW double counting = 61928.26457187 -60307.48771913 entropy T*S EENTRO = 0.00169204 eigenvalues EBANDS = -2576.03507551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61906453 eV energy without entropy = -417.62075657 energy(sigma->0) = -417.61962854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10965 total energy-change (2. order) :-0.3507891E-01 (-0.1101395E-03) number of electron 674.0000015 magnetization 0.0885992 augmentation part 200.1843285 magnetization 0.1281211 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.074166 electrons x Angstroem Tr[quadrupol] -14399.971382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction 2.670284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13332E-01 rms(broyden)= 0.13331E-01 rms(prec ) = 0.14348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4523 22.4051 9.2534 2.5122 2.5122 2.7404 2.1871 2.1871 1.4661 1.4661 0.9229 0.9229 1.0600 1.0600 0.7325 0.7325 0.7566 0.5488 0.5488 0.5070 0.5070 0.4277 0.4277 0.4059 0.3566 0.3566 0.3418 0.3212 0.3067 0.1602 0.1663 0.1663 0.1690 0.1861 0.1921 0.1921 0.2909 0.2645 0.2310 0.2525 0.2384 0.2420 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.32230241 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399392.56042457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03742717 PAW double counting = 61928.21881110 -60307.41136906 entropy T*S EENTRO = 0.00153122 eigenvalues EBANDS = -2577.73684062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65414343 eV energy without entropy = -417.65567466 energy(sigma->0) = -417.65465384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11091 total energy-change (2. order) :-0.2386629E-01 (-0.8401952E-04) number of electron 674.0000015 magnetization 0.0213328 augmentation part 200.1794728 magnetization 0.0283157 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.066660 electrons x Angstroem Tr[quadrupol] -14399.935465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction 2.598928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12728E-01 rms(broyden)= 0.12728E-01 rms(prec ) = 0.17119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 22.4683 9.6920 2.4846 2.4846 2.7512 2.3596 2.3596 1.5020 1.5020 1.2309 0.9296 0.9296 0.9214 0.7264 0.7264 0.7384 0.7084 0.4644 0.4644 0.5083 0.5083 0.4840 0.4840 0.3703 0.3589 0.3589 0.1672 0.1672 0.1653 0.1691 0.1866 0.1923 0.1905 0.3176 0.3040 0.3040 0.2934 0.2753 0.2310 0.2588 0.2514 0.2385 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.25097787 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399392.70502545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02196517 PAW double counting = 61927.35086169 -60306.52019380 entropy T*S EENTRO = 0.00148909 eigenvalues EBANDS = -2577.55250321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67800973 eV energy without entropy = -417.67949882 energy(sigma->0) = -417.67850609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10647 total energy-change (2. order) :-0.2656209E-01 (-0.3613457E-04) number of electron 674.0000015 magnetization -0.0638935 augmentation part 200.1805569 magnetization -0.0503416 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.057011 electrons x Angstroem Tr[quadrupol] -14399.950014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 2.222730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13917E-01 rms(broyden)= 0.13917E-01 rms(prec ) = 0.20160E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 22.4864 10.2328 2.4653 2.4653 2.7580 2.4957 2.4957 1.5029 1.5029 1.2762 0.9268 0.9268 0.9035 0.9035 0.7894 0.6292 0.6292 0.5999 0.5999 0.5469 0.5469 0.4232 0.4232 0.4443 0.3756 0.1673 0.1673 0.1657 0.1690 0.1863 0.1926 0.1926 0.3533 0.3533 0.3120 0.3087 0.3087 0.2918 0.2729 0.2309 0.2377 0.2418 0.2506 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.87481501 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399393.07734678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99235502 PAW double counting = 61925.39323802 -60304.55934135 entropy T*S EENTRO = 0.00149269 eigenvalues EBANDS = -2576.80420335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70457181 eV energy without entropy = -417.70606451 energy(sigma->0) = -417.70506938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.3808033E-01 (-0.3711910E-04) number of electron 674.0000015 magnetization -0.1210864 augmentation part 200.1824718 magnetization -0.0951170 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.048450 electrons x Angstroem Tr[quadrupol] -14399.967825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction 2.033523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13659E-01 rms(broyden)= 0.13659E-01 rms(prec ) = 0.19283E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 19.4341 7.9662 2.4623 2.4623 2.5113 2.2181 2.2181 1.2353 1.1512 1.1512 0.8876 0.8876 1.0575 0.7878 0.6845 0.6845 0.6329 0.5034 0.5034 0.4783 0.4783 0.0901 0.4183 0.3726 0.3558 0.1660 0.1691 0.1864 0.1864 0.1989 0.2067 0.3162 0.3099 0.2936 0.2891 0.2723 0.2520 0.2377 0.2455 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.68563443 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399393.30119177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94977575 PAW double counting = 61923.92451604 -60303.09602087 entropy T*S EENTRO = 0.00154128 eigenvalues EBANDS = -2576.38132591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74265214 eV energy without entropy = -417.74419343 energy(sigma->0) = -417.74316591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10901 total energy-change (2. order) :-0.2274483E-01 (-0.2211076E-04) number of electron 674.0000015 magnetization -0.1140247 augmentation part 200.1844268 magnetization -0.0729804 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.048533 electrons x Angstroem Tr[quadrupol] -14400.037455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction 3.485056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82981E-02 rms(broyden)= 0.82974E-02 rms(prec ) = 0.87384E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 19.3482 8.8288 2.4562 2.4562 2.5075 2.2589 2.2589 1.4358 1.2893 1.2893 0.8789 0.8789 1.0208 0.7874 0.6722 0.6722 0.6319 0.5219 0.5219 0.0763 0.4586 0.4586 0.4333 0.4333 0.3709 0.3530 0.1660 0.1690 0.1823 0.1865 0.1956 0.2048 0.3194 0.3018 0.2933 0.2891 0.2717 0.2495 0.2355 0.2420 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.13716701 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399393.61957352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92373836 PAW double counting = 61925.37305229 -60304.57113424 entropy T*S EENTRO = 0.00167552 eigenvalues EBANDS = -2577.48474130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76539697 eV energy without entropy = -417.76707249 energy(sigma->0) = -417.76595548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10193 total energy-change (2. order) :-0.1743393E-01 (-0.1694791E-04) number of electron 674.0000015 magnetization -0.0649611 augmentation part 200.1837870 magnetization -0.0288250 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.041322 electrons x Angstroem Tr[quadrupol] -14400.071866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 3.460379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68681E-02 rms(broyden)= 0.68679E-02 rms(prec ) = 0.75350E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 19.3149 9.4042 2.4656 2.4656 2.6639 2.3380 2.3380 1.6562 1.2860 1.2860 0.8613 0.8613 0.8547 0.8547 0.7938 0.6965 0.6965 0.5592 0.5592 0.5419 0.4900 0.4900 0.0778 0.4226 0.3703 0.3581 0.3294 0.3195 0.1660 0.1690 0.1852 0.1855 0.1997 0.1960 0.3023 0.2932 0.2725 0.2725 0.2499 0.2418 0.2418 0.2363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.11250931 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399394.50830185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90930152 PAW double counting = 61925.33786335 -60304.53778571 entropy T*S EENTRO = 0.00159568 eigenvalues EBANDS = -2576.57243212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78283091 eV energy without entropy = -417.78442659 energy(sigma->0) = -417.78336280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) :-0.8340061E-02 (-0.1616315E-04) number of electron 674.0000015 magnetization 0.0049285 augmentation part 200.1834118 magnetization 0.0267186 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.030446 electrons x Angstroem Tr[quadrupol] -14400.122563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 2.367935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51327E-02 rms(broyden)= 0.51324E-02 rms(prec ) = 0.63367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 18.8224 10.4475 2.4309 2.4309 2.8768 2.4279 2.4279 1.7422 1.2500 1.2500 1.1320 1.1320 0.8934 0.8934 0.7962 0.6854 0.6854 0.5603 0.5603 0.5024 0.5024 0.5284 0.5284 0.0791 0.4035 0.3708 0.3604 0.1660 0.1690 0.1852 0.1855 0.1957 0.2003 0.3198 0.3180 0.2928 0.2963 0.2726 0.2688 0.2499 0.2361 0.2417 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.02008781 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399396.45783973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90458403 PAW double counting = 61924.09542426 -60303.28929410 entropy T*S EENTRO = 0.00163206 eigenvalues EBANDS = -2573.54018421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79117097 eV energy without entropy = -417.79280302 energy(sigma->0) = -417.79171499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9658 total energy-change (2. order) :-0.2606914E-02 (-0.9634559E-05) number of electron 674.0000015 magnetization 0.0289652 augmentation part 200.1825090 magnetization 0.0336189 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.023117 electrons x Angstroem Tr[quadrupol] -14400.127528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.970268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38063E-02 rms(broyden)= 0.38061E-02 rms(prec ) = 0.51450E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4090 18.5781 11.2430 2.9889 2.4124 2.4124 2.4720 2.4720 1.8075 1.2894 1.2894 1.1596 1.1596 0.9160 0.9160 0.8142 0.6897 0.6897 0.6151 0.6151 0.5451 0.5451 0.4899 0.4899 0.0753 0.4103 0.3717 0.3612 0.3430 0.1661 0.1690 0.1837 0.1869 0.1950 0.2000 0.3170 0.3082 0.2954 0.2933 0.2723 0.2689 0.2358 0.2497 0.2418 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.62243167 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399397.88344792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90498869 PAW double counting = 61923.81030565 -60302.99979484 entropy T*S EENTRO = 0.00161124 eigenvalues EBANDS = -2570.72429128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79377788 eV energy without entropy = -417.79538912 energy(sigma->0) = -417.79431496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8002 total energy-change (2. order) :-0.8014631E-03 (-0.3593408E-05) number of electron 674.0000015 magnetization 0.0114871 augmentation part 200.1819568 magnetization 0.0090312 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.020849 electrons x Angstroem Tr[quadrupol] -14400.160204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.626246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24867E-02 rms(broyden)= 0.24864E-02 rms(prec ) = 0.25756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2684 11.4672 11.4672 2.8182 2.8182 2.0378 2.0378 1.7978 1.4572 1.4572 0.8822 0.8822 1.0104 1.0104 0.7692 0.7097 0.6613 0.6613 0.0580 0.5591 0.4973 0.4973 0.4089 0.4089 0.3825 0.3558 0.1659 0.1687 0.1804 0.1868 0.2010 0.3152 0.3082 0.3018 0.2909 0.2727 0.2674 0.2506 0.2430 0.2345 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.27841312 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399398.90529770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90575399 PAW double counting = 61923.90987635 -60303.09776861 entropy T*S EENTRO = 0.00159791 eigenvalues EBANDS = -2569.36157332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79457935 eV energy without entropy = -417.79617726 energy(sigma->0) = -417.79511198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7077 total energy-change (2. order) :-0.6456682E-03 (-0.1918496E-05) number of electron 674.0000015 magnetization 0.0082866 augmentation part 200.1822805 magnetization 0.0078225 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.019432 electrons x Angstroem Tr[quadrupol] -14400.189755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.525691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16332E-02 rms(broyden)= 0.16329E-02 rms(prec ) = 0.19061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 11.6527 11.6527 3.3003 2.5708 1.9677 1.9677 1.8339 1.5745 1.5745 1.1390 1.1390 0.9242 0.9242 0.7790 0.7343 0.6351 0.6351 0.5988 0.0600 0.5315 0.4617 0.4617 0.4039 0.4039 0.3728 0.3555 0.1659 0.1687 0.1811 0.1868 0.2011 0.3152 0.3014 0.2913 0.2913 0.2728 0.2674 0.2504 0.2430 0.2345 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.17785940 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399399.44373300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90496398 PAW double counting = 61923.66821672 -60302.85547307 entropy T*S EENTRO = 0.00160881 eigenvalues EBANDS = -2568.72308677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79522501 eV energy without entropy = -417.79683382 energy(sigma->0) = -417.79576128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6921 total energy-change (2. order) :-0.5205542E-03 (-0.1336934E-05) number of electron 674.0000015 magnetization 0.0156063 augmentation part 200.1825396 magnetization 0.0149646 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.017935 electrons x Angstroem Tr[quadrupol] -14400.213098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.485191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10517E-02 rms(broyden)= 0.10514E-02 rms(prec ) = 0.11855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 11.7372 11.7372 3.4375 1.9615 1.9615 2.3720 2.0550 1.8362 1.8362 1.1656 1.1656 0.9245 0.9245 0.8066 0.7042 0.6993 0.6350 0.6350 0.5586 0.0639 0.4857 0.4857 0.4097 0.4097 0.3773 0.3547 0.3359 0.1659 0.1687 0.1820 0.1869 0.2010 0.3155 0.3019 0.2926 0.2765 0.2674 0.2727 0.2510 0.2432 0.2348 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.13736104 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399399.89196226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90494842 PAW double counting = 61923.64692784 -60302.83391659 entropy T*S EENTRO = 0.00161661 eigenvalues EBANDS = -2568.23513953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79574557 eV energy without entropy = -417.79736218 energy(sigma->0) = -417.79628444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6701 total energy-change (2. order) :-0.3230857E-03 (-0.8389622E-06) number of electron 674.0000015 magnetization 0.0068132 augmentation part 200.1823692 magnetization 0.0043165 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.016965 electrons x Angstroem Tr[quadrupol] -14400.227749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.509590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10042E-02 rms(broyden)= 0.10038E-02 rms(prec ) = 0.12002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 11.9485 11.9485 3.6930 2.0188 2.0188 2.3799 2.3799 1.8052 1.8052 1.1609 1.1609 0.9499 0.9499 0.8909 0.7252 0.7252 0.6250 0.6250 0.0619 0.5089 0.5089 0.5130 0.5130 0.4129 0.4129 0.3730 0.3561 0.1659 0.1687 0.1824 0.1869 0.1992 0.3149 0.3099 0.2929 0.3020 0.2723 0.2693 0.2562 0.2509 0.2352 0.2372 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.16176139 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399400.19627810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90565317 PAW double counting = 61923.84806988 -60303.03476622 entropy T*S EENTRO = 0.00161152 eigenvalues EBANDS = -2567.95653920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79606865 eV energy without entropy = -417.79768017 energy(sigma->0) = -417.79660583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5617 total energy-change (2. order) :-0.3058434E-03 (-0.5191361E-06) number of electron 674.0000015 magnetization -0.0100202 augmentation part 200.1823016 magnetization -0.0108532 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.015583 electrons x Angstroem Tr[quadrupol] -14400.252253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.561037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10263E-02 rms(broyden)= 0.10260E-02 rms(prec ) = 0.14010E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3001 12.4420 12.4420 3.9824 2.4373 2.4373 1.8533 1.8533 1.7302 1.7302 1.5088 0.9603 0.9603 1.0158 1.0158 0.7574 0.7574 0.6646 0.6646 0.5958 0.5871 0.0603 0.4890 0.4890 0.4115 0.4115 0.3830 0.3681 0.3536 0.1659 0.1687 0.1822 0.1869 0.1991 0.3155 0.3026 0.2937 0.2802 0.2726 0.2624 0.2339 0.2369 0.2509 0.2490 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.21320920 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399400.59920948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90601146 PAW double counting = 61923.95784052 -60303.14517843 entropy T*S EENTRO = 0.00161357 eigenvalues EBANDS = -2567.60508025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79637450 eV energy without entropy = -417.79798807 energy(sigma->0) = -417.79691235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6102 total energy-change (2. order) :-0.2529057E-03 (-0.3330793E-06) number of electron 674.0000015 magnetization -0.0099868 augmentation part 200.1823538 magnetization -0.0074181 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.014305 electrons x Angstroem Tr[quadrupol] -14400.275409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.557708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10150E-02 rms(broyden)= 0.10147E-02 rms(prec ) = 0.12869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 10.7091 10.7091 4.1686 2.3592 2.2699 2.2699 1.6339 1.5798 1.1444 1.1444 0.8506 0.8506 0.7666 0.6701 0.6701 0.7145 0.7145 0.0452 0.5911 0.5911 0.5000 0.4318 0.4318 0.3780 0.3687 0.3534 0.1658 0.1685 0.1842 0.1976 0.3162 0.3035 0.2895 0.2775 0.2692 0.2670 0.2320 0.2357 0.2446 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20988225 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399401.00023755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90605804 PAW double counting = 61924.00531649 -60303.19396382 entropy T*S EENTRO = 0.00160954 eigenvalues EBANDS = -2567.19971126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79662740 eV energy without entropy = -417.79823694 energy(sigma->0) = -417.79716391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3735 total energy-change (2. order) :-0.1185554E-03 (-0.1362314E-06) number of electron 674.0000015 magnetization -0.0015409 augmentation part 200.1823242 magnetization 0.0010020 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.013785 electrons x Angstroem Tr[quadrupol] -14400.286399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.578557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70527E-03 rms(broyden)= 0.70483E-03 rms(prec ) = 0.84894E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2617 11.0410 11.0410 4.2471 2.4553 2.2525 2.2525 1.6160 1.6160 1.2412 1.2412 0.8395 0.8395 0.0381 0.7690 0.7131 0.7131 0.6298 0.6298 0.5970 0.5970 0.6152 0.4263 0.4263 0.4309 0.3761 0.3631 0.1658 0.1684 0.1842 0.1928 0.3424 0.3162 0.3034 0.2880 0.2725 0.2673 0.2673 0.2304 0.2358 0.2447 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.23073163 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399401.20023957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90636337 PAW double counting = 61924.02021350 -60303.20901294 entropy T*S EENTRO = 0.00161472 eigenvalues EBANDS = -2567.02083558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79674596 eV energy without entropy = -417.79836068 energy(sigma->0) = -417.79728420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3884 total energy-change (2. order) :-0.6968680E-04 (-0.1068745E-06) number of electron 674.0000015 magnetization 0.0002167 augmentation part 200.1821890 magnetization 0.0008735 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.013587 electrons x Angstroem Tr[quadrupol] -14400.292606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.610785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32468E-03 rms(broyden)= 0.32375E-03 rms(prec ) = 0.44730E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2565 10.9243 10.9243 4.5347 2.3215 2.3215 2.1627 1.6959 1.6959 1.5732 1.2616 0.8468 0.8468 0.7603 0.7603 0.7729 0.6677 0.6677 0.5940 0.5940 0.6224 0.0381 0.4912 0.4309 0.4309 0.3925 0.3727 0.3616 0.1658 0.1684 0.1841 0.1929 0.3264 0.3166 0.3027 0.2880 0.2726 0.2666 0.2666 0.2307 0.2359 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26295958 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399401.33104481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90693919 PAW double counting = 61924.12349292 -60303.31221532 entropy T*S EENTRO = 0.00161413 eigenvalues EBANDS = -2566.92298026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79681564 eV energy without entropy = -417.79842978 energy(sigma->0) = -417.79735369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3754 total energy-change (2. order) :-0.8347777E-04 (-0.9761399E-07) number of electron 674.0000015 magnetization -0.0006729 augmentation part 200.1821174 magnetization -0.0003716 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.013154 electrons x Angstroem Tr[quadrupol] -14400.304923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.669817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18271E-03 rms(broyden)= 0.18106E-03 rms(prec ) = 0.22485E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2706 11.0216 11.0216 4.9073 2.4354 2.4354 2.0229 2.0229 1.7661 1.5590 1.3357 0.8340 0.8340 0.9819 0.7847 0.7387 0.6876 0.6876 0.6060 0.6060 0.0365 0.6171 0.5851 0.4295 0.4295 0.4592 0.3802 0.3639 0.3579 0.1657 0.1682 0.1845 0.1912 0.3180 0.3122 0.2999 0.2887 0.2713 0.2666 0.2666 0.2309 0.2357 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32199168 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399401.52350845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90733720 PAW double counting = 61924.12267385 -60303.31134826 entropy T*S EENTRO = 0.00161241 eigenvalues EBANDS = -2566.79007647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79689912 eV energy without entropy = -417.79851153 energy(sigma->0) = -417.79743659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3188 total energy-change (2. order) :-0.8110776E-04 (-0.5781256E-07) number of electron 674.0000015 magnetization 0.0003579 augmentation part 200.1821243 magnetization 0.0008418 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.012815 electrons x Angstroem Tr[quadrupol] -14400.313901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.729068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16091E-03 rms(broyden)= 0.15904E-03 rms(prec ) = 0.19630E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2731 11.4182 11.4182 4.9094 2.7301 2.1772 2.1772 2.0008 1.6080 1.5573 1.4341 1.0673 0.8320 0.8320 0.7810 0.7352 0.7352 0.6383 0.6383 0.5883 0.5883 0.0369 0.5939 0.5395 0.4256 0.4256 0.3937 0.1657 0.1682 0.1844 0.1908 0.3603 0.3603 0.3258 0.3164 0.3164 0.3030 0.2869 0.2709 0.2665 0.2665 0.2310 0.2350 0.2437 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.38124319 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399401.63964546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90746299 PAW double counting = 61924.09538144 -60303.28413491 entropy T*S EENTRO = 0.00161371 eigenvalues EBANDS = -2566.73332009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79698023 eV energy without entropy = -417.79859394 energy(sigma->0) = -417.79751813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2873 total energy-change (2. order) :-0.3046840E-04 (-0.2813849E-07) number of electron 674.0000015 magnetization -0.0000182 augmentation part 200.1821182 magnetization 0.0001953 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.012727 electrons x Angstroem Tr[quadrupol] -14400.316703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.762028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17089E-03 rms(broyden)= 0.16913E-03 rms(prec ) = 0.22211E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1969 10.2878 8.6454 3.6396 2.4911 2.4911 2.0472 1.9374 1.4666 1.4666 1.1530 1.0323 0.8292 0.7736 0.7131 0.7131 0.0162 0.6528 0.6075 0.4733 0.4733 0.5245 0.4762 0.4562 0.1656 0.1682 0.1916 0.3648 0.3629 0.3373 0.2144 0.3174 0.3065 0.3065 0.2342 0.2380 0.2422 0.2755 0.2697 0.2625 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.41420332 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399401.66768180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90751575 PAW double counting = 61924.09787611 -60303.28663742 entropy T*S EENTRO = 0.00161126 eigenvalues EBANDS = -2566.73831683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79701070 eV energy without entropy = -417.79862196 energy(sigma->0) = -417.79754779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2442 total energy-change (2. order) :-0.2182509E-04 (-0.1012182E-07) number of electron 674.0000015 magnetization 0.0008367 augmentation part 200.1821348 magnetization 0.0010849 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.012596 electrons x Angstroem Tr[quadrupol] -14400.320147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.791741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15073E-03 rms(broyden)= 0.14874E-03 rms(prec ) = 0.19893E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2115 10.3420 8.8901 3.7720 2.8191 2.5294 2.0850 1.9668 1.6764 1.4707 1.2474 1.0630 0.8289 0.7799 0.7620 0.7620 0.6441 0.6441 0.6523 0.0182 0.4709 0.4709 0.4845 0.4542 0.3870 0.1655 0.1683 0.1779 0.1931 0.3673 0.3442 0.3442 0.3174 0.3048 0.3014 0.2310 0.2756 0.2698 0.2626 0.2382 0.2425 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44391635 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399401.70093971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90751325 PAW double counting = 61924.07646050 -60303.26525121 entropy T*S EENTRO = 0.00161307 eigenvalues EBANDS = -2566.73476368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79703252 eV energy without entropy = -417.79864559 energy(sigma->0) = -417.79757021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3141 total energy-change (2. order) :-0.2973212E-04 (-0.3905648E-07) number of electron 674.0000015 magnetization -0.0010363 augmentation part 200.1821344 magnetization -0.0010289 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.012454 electrons x Angstroem Tr[quadrupol] -14400.324144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.819987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93186E-04 rms(broyden)= 0.89921E-04 rms(prec ) = 0.10560E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2175 10.4219 8.6372 3.9709 3.3134 2.4622 1.9868 1.9868 1.9698 1.5085 1.3048 1.1574 1.0207 0.7975 0.7829 0.7190 0.6698 0.6698 0.0252 0.6415 0.4724 0.4724 0.4747 0.4747 0.4144 0.1655 0.1682 0.1716 0.1956 0.3591 0.3591 0.3388 0.3388 0.3171 0.3050 0.2967 0.2315 0.2378 0.2425 0.2485 0.2629 0.2684 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47216245 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399401.75714576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90758241 PAW double counting = 61924.05447863 -60303.24322854 entropy T*S EENTRO = 0.00161253 eigenvalues EBANDS = -2566.70694288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79706226 eV energy without entropy = -417.79867479 energy(sigma->0) = -417.79759977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2519 total energy-change (2. order) :-0.2084307E-04 (-0.1374325E-07) number of electron 674.0000015 magnetization -0.0009048 augmentation part 200.1821721 magnetization -0.0005489 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.012670 electrons x Angstroem Tr[quadrupol] -14400.306676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.456187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22508E-03 rms(broyden)= 0.22373E-03 rms(prec ) = 0.31957E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2310 10.3638 9.2926 4.0215 3.5227 2.4398 2.2867 1.9012 1.9012 1.5749 1.2898 1.2898 0.9983 0.8472 0.7763 0.7763 0.0270 0.6449 0.6449 0.6598 0.6598 0.4570 0.4570 0.4672 0.4672 0.4122 0.1654 0.1683 0.1717 0.1958 0.3611 0.3611 0.3411 0.2280 0.2378 0.2424 0.2485 0.3163 0.3112 0.3006 0.2934 0.2614 0.2747 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10836228 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399401.77932213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90749413 PAW double counting = 61924.02610793 -60303.21485807 entropy T*S EENTRO = 0.00161353 eigenvalues EBANDS = -2566.32089969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79708310 eV energy without entropy = -417.79869663 energy(sigma->0) = -417.79762094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2196 total energy-change (2. order) :-0.6809765E-05 (-0.3337229E-08) number of electron 674.0000015 magnetization -0.0009048 augmentation part 200.1821721 magnetization -0.0005489 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.012590 electrons x Angstroem Tr[quadrupol] -14400.297333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.265473 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91764844 Ewald energy TEWEN = 349518.52378560 -Hartree energ DENC = -399401.77735175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90747528 PAW double counting = 61924.02515310 -60303.21387863 entropy T*S EENTRO = 0.00161333 eigenvalues EBANDS = -2566.13216859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79708991 eV energy without entropy = -417.79870324 energy(sigma->0) = -417.79762768 -------------------------------------------------------------------------------------------------------- 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 -73.8963 2 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305 -0.7634 1.00000 306 -0.7605 1.00000 307 -0.7121 1.00000 308 -0.7089 1.00000 309 -0.6844 1.00000 310 -0.5750 1.00000 311 -0.5694 1.00000 312 -0.5657 1.00000 313 -0.5589 1.00000 314 -0.5572 1.00000 315 -0.4913 1.00000 316 -0.4590 1.00000 317 -0.4485 1.00000 318 -0.3910 1.00002 319 -0.3683 1.00030 320 -0.3661 1.00037 321 -0.3587 1.00077 322 -0.2613 0.93786 323 -0.2511 0.83368 324 -0.2083 0.17804 325 -0.2049 0.13728 326 -0.1909 0.01929 327 -0.1890 0.00911 328 -0.1878 0.00318 329 -0.1864 -0.00291 330 -0.1852 -0.00795 331 -0.1823 -0.01754 332 -0.1796 -0.02418 333 -0.1790 -0.02556 334 -0.1762 -0.03024 335 -0.1565 -0.02966 336 -0.1378 -0.01341 337 -0.1352 -0.01157 338 -0.1326 -0.00989 339 0.0129 -0.00000 340 0.0214 -0.00000 341 0.0299 -0.00000 342 0.0361 -0.00000 343 0.0403 -0.00000 344 0.0459 -0.00000 345 0.0485 -0.00000 346 0.0490 -0.00000 347 0.0639 -0.00000 348 0.0655 -0.00000 349 0.0698 -0.00000 350 0.0730 -0.00000 351 0.0751 -0.00000 352 0.0783 -0.00000 353 0.2092 -0.00000 354 0.3368 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.64037 E6 (eV) : -19.8877 E8 (eV) : -17.7527 % 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 385139.48525384396.95850************ -197.74922 294.32849 138.10626 Hartree395325.63795394741.49134************ -75.83142 206.09820 177.13074 E(xc) -2990.93362 -2991.64596 -3010.61472 -0.49101 0.31013 -0.23564 Local ************************798501.84032 247.11767 -493.79344 -324.50877 n-local 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-.176E+01 -.739E-05 -.348E-04 -.676E-04 ----------------------------------------------------------------------------------------------- -.152E+02 0.942E+01 0.224E+02 0.142E-13 -.455E-12 -.955E-11 0.152E+02 -.942E+01 -.224E+02 -.578E-04 -.196E-03 0.450E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08605 6.40155 29.03843 -0.004807 0.004857 -0.058832 9.70070 8.80098 29.03818 -0.000840 -0.002685 -0.062132 8.31540 6.40159 29.03852 0.003688 0.006024 -0.058566 6.92886 8.80171 29.03574 -0.002247 0.003446 -0.079560 12.47193 4.00035 29.03953 0.000329 0.000930 -0.044422 11.08527 1.59994 29.03599 -0.002180 0.003850 -0.072191 9.70068 4.00033 29.03601 0.000022 -0.002172 -0.076018 2.77083 1.60035 29.03915 -0.001721 0.004887 -0.049846 15.24402 8.80289 29.03647 -0.001763 0.004655 -0.070405 13.85798 6.40192 29.03940 -0.002825 0.000921 -0.044167 12.47259 8.80174 29.03631 0.001036 0.003292 -0.072220 5.54327 6.40188 29.03929 -0.000434 0.003264 -0.047842 8.31609 1.59979 29.03602 0.002658 0.001331 -0.073217 6.92969 4.00057 29.03917 -0.000322 0.002158 -0.050781 5.54365 1.59983 29.03933 -0.002421 0.001051 -0.047065 4.15702 4.00074 29.03796 -0.004113 0.001463 -0.050015 12.47228 7.19914 2.27304 0.002276 -0.007973 0.004568 11.08783 4.80091 2.27248 0.006044 -0.003583 0.001182 9.70105 7.20032 2.27655 0.002826 -0.004306 0.021255 2.77458 4.79769 2.28174 0.008802 -0.008331 0.044020 11.08545 9.60088 2.27267 -0.002287 -0.003598 0.002067 4.15597 2.40309 2.28035 -0.001753 0.002748 0.037906 8.31632 9.60148 2.27169 0.005684 -0.000648 -0.003932 1.39181 2.40313 2.27721 0.023072 0.008488 0.020154 8.31540 4.80130 2.27166 0.001898 -0.003200 -0.003518 6.92997 7.20076 2.27230 0.002133 -0.002569 0.003571 5.53981 4.79838 2.27836 -0.005271 -0.007390 0.025927 4.15722 7.19558 2.27453 0.000670 -0.020237 0.010644 9.70246 2.39853 2.27232 0.007754 -0.001628 0.000511 8.31589 0.00046 2.27224 0.001110 -0.001183 -0.003416 6.92457 2.40181 2.27403 -0.015598 0.004762 0.005572 11.08699 0.00081 2.27116 0.008338 0.000781 -0.009890 5.53385 3.19807 4.53927 0.004651 -0.001344 0.047328 4.15976 5.58882 4.54567 0.003771 0.006673 0.053830 2.78429 3.20160 4.55419 -0.006100 -0.005607 0.051694 12.47299 5.59653 4.52799 -0.004175 0.001020 0.047306 6.93518 0.79660 4.52077 0.002264 0.001580 0.033492 11.09147 7.99643 4.52459 0.003588 0.003560 0.033154 4.15868 0.79114 4.52551 -0.000672 -0.003154 0.045044 13.86373 7.99718 4.51972 0.001884 0.002761 0.031923 9.70233 5.59240 4.52799 -0.001906 -0.005509 0.035130 8.32115 3.18902 4.51437 -0.002417 -0.000954 0.029254 6.93364 5.59976 4.52128 0.004742 0.001959 0.038520 11.09142 3.19281 4.52087 -0.003364 -0.002361 0.037426 8.31487 7.99615 4.52597 -0.005157 0.001532 0.033216 1.38545 0.79733 4.51995 -0.001586 -0.001993 0.033959 5.54153 7.99993 4.51736 -0.000641 0.001423 0.029672 9.70350 0.79469 4.53052 0.001986 0.000577 0.026271 6.95632 3.98627 6.78080 -0.006108 -0.004853 -0.024218 5.55573 1.56603 6.81401 -0.002619 0.001698 0.015395 4.15903 3.98142 6.87821 -0.015180 0.002805 -0.010969 8.32255 1.58495 6.83359 -0.000812 -0.002059 0.009772 5.55819 6.40748 6.81224 -0.007911 -0.002630 0.017005 15.24821 8.79150 6.82606 0.000757 0.002456 0.005640 13.85129 6.40418 6.81982 0.002039 -0.001212 0.013447 12.47816 8.78772 6.82325 -0.001554 0.001068 0.005485 2.76634 1.56724 6.81680 0.001730 0.004995 0.017816 12.45512 3.99057 6.82017 0.001949 -0.001242 0.012622 11.08843 1.58709 6.82621 -0.003016 -0.001153 0.010663 9.70782 3.98814 6.82831 0.002060 0.002100 0.008752 9.70453 8.78238 6.82448 -0.003626 0.000381 0.005311 8.32265 6.39050 6.83811 -0.000249 0.001425 0.016057 6.93265 8.78796 6.82239 -0.000292 -0.001266 0.004075 11.08644 6.39064 6.82696 -0.001639 -0.000207 0.005038 7.23317 3.38570 9.59733 0.112383 -0.008639 -0.162531 7.23496 4.90753 9.22088 0.126182 0.057855 -0.205245 5.17302 4.14254 9.38023 -0.083775 -0.019074 -0.139321 3.78568 4.91349 9.32328 -0.066045 0.008332 0.010702 6.74368 4.22287 9.73077 -0.292327 -0.068529 -0.338901 4.20336 4.05282 9.12123 -0.169476 0.001163 0.032556 8.48586 4.49211 11.75359 0.242560 0.100739 0.254520 6.45309 5.73242 12.46974 -0.161589 0.427100 -0.077866 7.06970 4.49288 12.06401 0.299930 -0.490819 0.707634 ----------------------------------------------------------------------------------- total drift: 0.000042 0.000209 0.003473 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4374562657 eV energy without entropy= -455.4390695936 energy(sigma->0) = -455.43799404 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.202 7.793 2 0.376 0.215 7.203 7.793 3 0.376 0.215 7.202 7.793 4 0.375 0.215 7.203 7.793 5 0.375 0.215 7.203 7.793 6 0.375 0.214 7.205 7.794 7 0.375 0.215 7.203 7.793 8 0.375 0.215 7.203 7.793 9 0.375 0.214 7.205 7.794 10 0.375 0.215 7.203 7.793 11 0.375 0.214 7.203 7.793 12 0.375 0.215 7.203 7.793 13 0.375 0.214 7.205 7.794 14 0.375 0.215 7.203 7.793 15 0.375 0.215 7.203 7.793 16 0.376 0.214 7.203 7.793 17 0.366 0.275 7.198 7.838 18 0.366 0.274 7.198 7.839 19 0.366 0.275 7.197 7.838 20 0.366 0.274 7.198 7.837 21 0.366 0.275 7.198 7.838 22 0.366 0.274 7.198 7.838 23 0.366 0.275 7.198 7.839 24 0.365 0.274 7.202 7.840 25 0.366 0.275 7.198 7.839 26 0.366 0.275 7.198 7.839 27 0.366 0.274 7.198 7.838 28 0.365 0.274 7.201 7.840 29 0.366 0.275 7.196 7.837 30 0.366 0.275 7.196 7.837 31 0.365 0.274 7.202 7.841 32 0.366 0.275 7.196 7.837 33 0.366 0.275 7.197 7.838 34 0.366 0.274 7.197 7.836 35 0.366 0.275 7.194 7.835 36 0.366 0.274 7.198 7.838 37 0.366 0.273 7.199 7.838 38 0.365 0.273 7.198 7.837 39 0.366 0.274 7.198 7.838 40 0.366 0.274 7.199 7.839 41 0.365 0.272 7.199 7.836 42 0.367 0.275 7.198 7.839 43 0.366 0.274 7.199 7.839 44 0.366 0.274 7.198 7.838 45 0.365 0.273 7.199 7.837 46 0.366 0.274 7.198 7.838 47 0.366 0.274 7.199 7.839 48 0.366 0.274 7.199 7.839 49 0.378 0.224 7.215 7.816 50 0.375 0.214 7.210 7.799 51 0.355 0.239 7.168 7.762 52 0.376 0.216 7.204 7.796 53 0.376 0.215 7.213 7.803 54 0.376 0.215 7.201 7.793 55 0.376 0.215 7.210 7.801 56 0.376 0.217 7.200 7.793 57 0.374 0.212 7.209 7.795 58 0.375 0.213 7.209 7.797 59 0.376 0.215 7.202 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.201 7.793 62 0.377 0.217 7.204 7.798 63 0.376 0.217 7.200 7.793 64 0.376 0.216 7.200 7.793 65 1.157 0.618 0.351 2.126 66 1.145 0.628 0.346 2.120 67 1.136 0.730 0.336 2.202 68 1.169 0.623 0.350 2.142 69 0.147 0.644 0.000 0.791 70 0.147 0.639 0.000 0.787 71 0.154 0.625 0.000 0.780 72 0.155 0.624 0.000 0.779 73 0.522 0.696 0.114 1.333 -------------------------------------------------- tot 29.44 21.51 462.34 513.29 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): 6276.728 User time (sec): 5066.238 System time (sec): 1210.489 Elapsed time (sec): 6282.035 Maximum memory used (kb): 213620. Average memory used (kb): N/A Minor page faults: 592525 Major page faults: 8 Voluntary context switches: 3683