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 2024.10.01 07:55:10 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 2.78 18 2.78 19 2.78 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 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 6 2.77 3 2.77 32 2.78 23 2.78 26 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 1 2.77 6 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 2.78 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 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 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 2.78 28 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78 17 2.78 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 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 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 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.78 22 2.78 20 2.78 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 2.78 1 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 17 2.77 18 2.77 21 2.77 23 2.77 41 2.77 1 2.78 3 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.78 16 2.78 5 2.78 10 2.78 35 2.79 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 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 39 2.77 20 2.77 24 2.77 33 2.77 27 2.77 31 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 2.78 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.78 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.78 3 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.78 33 2.78 16 2.78 14 2.78 12 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 48 2.77 6 2.78 13 2.78 7 2.78 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 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.78 14 2.78 13 2.78 33 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 6 2.78 9 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 31 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 22 2.78 46 2.78 20 2.79 58 2.79 24 2.79 57 2.79 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 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 45 2.77 22 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 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 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 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 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 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 2.77 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 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 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 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 55 2.79 47 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 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 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 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 45 2.82 43 2.82 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 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.19 66 0.396 0.510 0.318- 69 0.98 65 1.55 67 2.18 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.18 65 2.19 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63 69 0.391 0.441 0.338- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.465 0.404- 72 0.284 0.595 0.430- 73 0.399 0.473 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666640660 0.666676500 0.999879520 0.416660950 0.916655700 0.999877950 0.416660900 0.666676910 0.999880090 0.166651780 0.916671410 0.999858790 0.916646380 0.416656940 0.999885920 0.916629670 0.166652580 0.999859630 0.666658450 0.416658720 0.999860600 0.166644440 0.166663170 0.999884040 0.916632880 0.916706200 0.999863290 0.916636320 0.666691470 0.999884060 0.666655250 0.916672110 0.999862440 0.166648650 0.666688320 0.999883600 0.666694210 0.166649940 0.999860210 0.416676120 0.416661620 0.999883230 0.416677740 0.166651260 0.999884510 0.166651990 0.416666800 0.999873290 0.750004800 0.749944580 0.078000550 0.750007730 0.500006840 0.077996350 0.500003870 0.749975030 0.078028830 0.000106750 0.499911460 0.078075770 0.499968420 0.999978840 0.077997740 0.249914560 0.250078370 0.078064500 0.250022400 0.999993440 0.077989990 0.000091800 0.250069350 0.078037640 0.499990170 0.500017940 0.077988380 0.250017390 0.749987610 0.077992440 0.249936350 0.499931790 0.078046790 0.000056680 0.749853610 0.078012540 0.750052590 0.249940430 0.077994050 0.750005710 0.000014000 0.077993920 0.499870070 0.250032340 0.078009680 0.999975550 0.000022250 0.077985240 0.332572110 0.333072070 0.156130940 0.084162520 0.582045020 0.156333520 0.084431060 0.333469290 0.156630630 0.833586950 0.582896630 0.155714400 0.584071330 0.082936310 0.155483590 0.583992870 0.832787050 0.155628860 0.333921500 0.082370630 0.155628910 0.834010180 0.832897820 0.155450740 0.583869780 0.582517010 0.155746410 0.584515070 0.332140740 0.155266510 0.333777430 0.583254020 0.155495560 0.834160330 0.332549790 0.155478010 0.333650640 0.832766880 0.155676130 0.083463370 0.083034020 0.155458620 0.083252480 0.833197380 0.155370910 0.833847480 0.082745390 0.155842230 0.419937510 0.415138730 0.233406670 0.419654530 0.163011000 0.234527740 0.167809900 0.414675310 0.236966220 0.668152190 0.165056100 0.235225070 0.167657970 0.667464760 0.234456470 0.917533650 0.915593660 0.234987620 0.915776750 0.667067420 0.234748950 0.667899490 0.915238090 0.234892700 0.167915130 0.163128980 0.234623490 0.915523450 0.415633200 0.234759860 0.917527610 0.165319450 0.234977060 0.667978740 0.415343920 0.235054970 0.418017260 0.914679720 0.234933580 0.417912570 0.665610000 0.235352040 0.167661610 0.915283700 0.234867450 0.667183650 0.665595630 0.235020400 0.475230390 0.352742020 0.330617920 0.396439860 0.509666620 0.318321410 0.251771500 0.431348610 0.323184750 0.085972430 0.511421800 0.320826720 0.390676810 0.440700850 0.337989100 0.169126610 0.422215530 0.313839940 0.532288360 0.465319410 0.403958830 0.283557740 0.594832760 0.430334760 0.399182190 0.473094550 0.410376110 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66664066 0.66667650 0.99987952 0.41666095 0.91665570 0.99987795 0.41666090 0.66667691 0.99988009 0.16665178 0.91667141 0.99985879 0.91664638 0.41665694 0.99988592 0.91662967 0.16665258 0.99985963 0.66665845 0.41665872 0.99986060 0.16664444 0.16666317 0.99988404 0.91663288 0.91670620 0.99986329 0.91663632 0.66669147 0.99988406 0.66665525 0.91667211 0.99986244 0.16664865 0.66668832 0.99988360 0.66669421 0.16664994 0.99986021 0.41667612 0.41666162 0.99988323 0.41667774 0.16665126 0.99988451 0.16665199 0.41666680 0.99987329 0.75000480 0.74994458 0.07800055 0.75000773 0.50000684 0.07799635 0.50000387 0.74997503 0.07802883 0.00010675 0.49991146 0.07807577 0.49996842 0.99997884 0.07799774 0.24991456 0.25007837 0.07806450 0.25002240 0.99999344 0.07798999 0.00009180 0.25006935 0.07803764 0.49999017 0.50001794 0.07798838 0.25001739 0.74998761 0.07799244 0.24993635 0.49993179 0.07804679 0.00005668 0.74985361 0.07801254 0.75005259 0.24994043 0.07799405 0.75000571 0.00001400 0.07799392 0.49987007 0.25003234 0.07800968 0.99997555 0.00002225 0.07798524 0.33257211 0.33307207 0.15613094 0.08416252 0.58204502 0.15633352 0.08443106 0.33346929 0.15663063 0.83358695 0.58289663 0.15571440 0.58407133 0.08293631 0.15548359 0.58399287 0.83278705 0.15562886 0.33392150 0.08237063 0.15562891 0.83401018 0.83289782 0.15545074 0.58386978 0.58251701 0.15574641 0.58451507 0.33214074 0.15526651 0.33377743 0.58325402 0.15549556 0.83416033 0.33254979 0.15547801 0.33365064 0.83276688 0.15567613 0.08346337 0.08303402 0.15545862 0.08325248 0.83319738 0.15537091 0.83384748 0.08274539 0.15584223 0.41993751 0.41513873 0.23340667 0.41965453 0.16301100 0.23452774 0.16780990 0.41467531 0.23696622 0.66815219 0.16505610 0.23522507 0.16765797 0.66746476 0.23445647 0.91753365 0.91559366 0.23498762 0.91577675 0.66706742 0.23474895 0.66789949 0.91523809 0.23489270 0.16791513 0.16312898 0.23462349 0.91552345 0.41563320 0.23475986 0.91752761 0.16531945 0.23497706 0.66797874 0.41534392 0.23505497 0.41801726 0.91467972 0.23493358 0.41791257 0.66561000 0.23535204 0.16766161 0.91528370 0.23486745 0.66718365 0.66559563 0.23502040 0.47523039 0.35274202 0.33061792 0.39643986 0.50966662 0.31832141 0.25177150 0.43134861 0.32318475 0.08597243 0.51142180 0.32082672 0.39067681 0.44070085 0.33798910 0.16912661 0.42221553 0.31383994 0.53228836 0.46531941 0.40395883 0.28355774 0.59483276 0.43033476 0.39918219 0.47309455 0.41037611 position of ions in cartesian coordinates (Angst): 11.08666616 6.40111911 29.04890979 9.70091331 8.80130366 29.04886417 8.31516784 6.40112305 29.04892635 6.92917374 8.80145450 29.04830753 12.47248365 4.00054704 29.04909572 11.08641172 1.60012092 29.04833193 9.70090234 4.00056413 29.04836011 2.77145919 1.60022260 29.04904110 15.24433204 8.80178853 29.04843827 13.85842603 6.40126284 29.04904168 12.47266608 8.80146122 29.04841357 5.54337028 6.40123260 29.04902832 8.31538764 1.60009557 29.04834878 6.92938932 4.00059198 29.04901757 5.54348736 1.60010825 29.04905476 4.15742551 4.00064171 29.04872879 12.47250848 7.20062066 2.26610396 11.08702361 4.80083419 2.26598194 9.70094197 7.20091303 2.26692556 2.77241770 4.79991840 2.26828928 11.08643256 9.60133387 2.26602232 4.15707467 2.40113673 2.26796186 8.31538697 9.60147405 2.26579717 1.38726471 2.40105013 2.26718151 8.31516546 4.80094077 2.26575039 6.92943661 7.20103382 2.26586835 5.54236619 4.80011360 2.26744734 4.15740439 7.19974721 2.26645230 9.70129033 2.39981230 2.26591512 8.31531591 0.00013442 2.26591134 6.92805125 2.40069477 2.26636921 11.08675226 0.00021363 2.26565917 5.53356209 3.19800382 4.53598009 4.15963890 5.58852682 4.54186552 2.78464905 3.20181774 4.55049728 12.47315347 5.59670358 4.52387859 6.93529371 0.79631605 4.51717301 11.09118391 7.99603571 4.52139345 4.15877174 0.79088465 4.52139490 13.86371487 7.99709927 4.51621864 9.70245977 5.59305865 4.52480856 8.32166571 3.18906162 4.51086631 6.93379648 5.60013508 4.51752077 11.09172528 3.19298913 4.51701090 8.31555283 7.99584204 4.52276676 1.38564497 0.79725422 4.51644757 5.54179993 7.99997551 4.51389938 9.70347855 0.79448293 4.52759236 6.95710596 3.98596989 6.78102628 5.55631113 1.56515615 6.81359606 4.15922342 3.98152035 6.88443978 8.32271674 1.58479226 6.83385518 5.55886466 6.40868762 6.81152550 15.24815148 8.79110644 6.82695669 13.85098012 6.40487254 6.82002275 12.47851143 8.78769242 6.82419903 2.76595560 1.56628894 6.81637783 12.45435879 3.99071756 6.82033971 11.08897695 1.58732082 6.82664989 9.70825173 3.98794003 6.82891337 9.70499684 8.78233121 6.82538669 8.32313062 6.39087907 6.83754397 6.93267692 8.78813035 6.82346546 11.08669449 6.39074110 6.82790902 7.22423955 3.38686557 9.60524737 7.22060050 4.89358293 9.24800412 5.18252489 4.14160966 9.38929587 3.78820891 4.91043536 9.32078941 6.77439784 4.23140553 9.81939792 4.21562049 4.05391805 9.11780662 8.48090269 4.46778155 11.73597756 6.44120196 5.71130878 12.50226189 7.04826900 4.54243485 11.92241501 -------------------------------------------------------------------------------------------------------- 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) : 0.4222674E+04 (-0.2538696E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.115231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793392 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400422.36933355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40533657 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00078115 eigenvalues EBANDS = 2457.90163738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4222.67379120 eV energy without entropy = 4222.67301005 energy(sigma->0) = 4222.67353081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4327076E+04 (-0.3929927E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.115231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793392 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400422.36933355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40533657 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00179694 eigenvalues EBANDS = -1869.17226810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.40269236 eV energy without entropy = -104.40089542 energy(sigma->0) = -104.40209338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3217961E+03 (-0.3012988E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.115231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793392 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400422.36933355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40533657 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01396265 eigenvalues EBANDS = -2190.98409238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.19875706 eV energy without entropy = -426.21271971 energy(sigma->0) = -426.20341128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.8471282E+01 (-0.8339682E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.115231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793392 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400422.36933355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40533657 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01119308 eigenvalues EBANDS = -2199.45260474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.67003899 eV energy without entropy = -434.68123207 energy(sigma->0) = -434.67377002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2847299E+00 (-0.2840167E+00) number of electron 674.0000014 magnetization 69.8637614 augmentation part 188.4944341 magnetization 53.8697619 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.115231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10144E+02 rms(broyden)= 0.10143E+02 rms(prec ) = 0.10214E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793392 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400422.36933355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40533657 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01120613 eigenvalues EBANDS = -2199.73734768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.95476888 eV energy without entropy = -434.96597500 energy(sigma->0) = -434.95850425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9683 total energy-change (2. order) : 0.4959151E+02 (-0.1076956E+02) number of electron 674.0000016 magnetization 66.8955390 augmentation part 199.3555742 magnetization 50.8103288 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.700194 electrons x Angstroem Tr[quadrupol] -14392.286588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014343 eV added-field ion interaction 12.683602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71586E+01 rms(broyden)= 0.71580E+01 rms(prec ) = 0.76280E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9370 0.9370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.32144156 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399610.03262658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.32776485 PAW double counting = 52222.97867099 -50514.97081332 entropy T*S EENTRO = 0.02062797 eigenvalues EBANDS = -2891.24384106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.36326355 eV energy without entropy = -385.38389152 energy(sigma->0) = -385.37013954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11380 total energy-change (2. order) :-0.4174205E+03 (-0.4518565E+02) number of electron 674.0000013 magnetization 65.2565217 augmentation part 181.6089030 magnetization 46.4134159 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.562639 electrons x Angstroem Tr[quadrupol] -14410.122568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.259955 eV added-field ion interaction -158.039109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14838E+02 rms(broyden)= 0.14838E+02 rms(prec ) = 0.19848E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6347 1.1097 0.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1194.35311779 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400476.49615349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.07313243 PAW double counting = 56440.47248597 -54768.08094100 entropy T*S EENTRO = 0.00077793 eigenvalues EBANDS = -2226.34172631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -802.78379465 eV energy without entropy = -802.78457258 energy(sigma->0) = -802.78405396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10055 total energy-change (2. order) : 0.3033431E+03 (-0.1190298E+02) number of electron 674.0000015 magnetization 62.5597673 augmentation part 196.0941470 magnetization 50.1472625 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.425385 electrons x Angstroem Tr[quadrupol] -14408.077215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.172091 eV added-field ion interaction 72.880063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91891E+01 rms(broyden)= 0.91887E+01 rms(prec ) = 0.10425E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6471 1.4407 0.3407 0.1600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.36015351 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400160.03473436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.28402733 PAW double counting = 58503.76116778 -56856.96247995 entropy T*S EENTRO = -0.00717739 eigenvalues EBANDS = -2446.07716391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.44069497 eV energy without entropy = -499.43351758 energy(sigma->0) = -499.43830251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) : 0.9262154E+02 (-0.6767815E+01) number of electron 674.0000015 magnetization 60.3369244 augmentation part 201.0142070 magnetization 47.9300458 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.014065 electrons x Angstroem Tr[quadrupol] -14386.510587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.296742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53907E+01 rms(broyden)= 0.53905E+01 rms(prec ) = 0.69343E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7067 1.7054 0.5931 0.4043 0.1240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.94891811 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399527.37654162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.70261587 PAW double counting = 61132.61579049 -59513.99297319 entropy T*S EENTRO = 0.00167131 eigenvalues EBANDS = -2889.95414658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.81915358 eV energy without entropy = -406.82082489 energy(sigma->0) = -406.81971068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10300 total energy-change (2. order) : 0.8649773E+01 (-0.4366339E+01) number of electron 674.0000015 magnetization 58.6965757 augmentation part 199.9419913 magnetization 44.0132545 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.191532 electrons x Angstroem Tr[quadrupol] -14408.747016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.140506 eV added-field ion interaction -59.314353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47230E+01 rms(broyden)= 0.47225E+01 rms(prec ) = 0.66892E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6846 1.8697 0.6455 0.3896 0.3896 0.1287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.19732363 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400086.51106456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.43104335 PAW double counting = 61529.19141704 -59902.79159714 entropy T*S EENTRO = -0.00903130 eigenvalues EBANDS = -2269.91298395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.16938089 eV energy without entropy = -398.16034959 energy(sigma->0) = -398.16637046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10252 total energy-change (2. order) : 0.1308676E+02 (-0.2361368E+01) number of electron 674.0000016 magnetization 56.9329114 augmentation part 199.5182557 magnetization 41.2732822 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.668295 electrons x Angstroem Tr[quadrupol] -14420.946917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013066 eV added-field ion interaction -22.075435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43953E+01 rms(broyden)= 0.43950E+01 rms(prec ) = 0.55299E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6715 2.1540 0.7312 0.4037 0.4037 0.1312 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.56368149 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400344.90709033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.20545830 PAW double counting = 62040.86579607 -60415.64534572 entropy T*S EENTRO = -0.00657136 eigenvalues EBANDS = -2037.39406117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.08262068 eV energy without entropy = -385.07604932 energy(sigma->0) = -385.08043023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9943 total energy-change (2. order) : 0.1124790E+02 (-0.7049263E+00) number of electron 674.0000016 magnetization 55.9420976 augmentation part 200.4970778 magnetization 39.8752573 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.050574 electrons x Angstroem Tr[quadrupol] -14412.544695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction 2.274164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26504E+01 rms(broyden)= 0.26497E+01 rms(prec ) = 0.32984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6386 2.0885 0.6297 0.6297 0.3744 0.3744 0.1301 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.92627120 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400153.73505822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49921010 PAW double counting = 62831.51441137 -61215.24060911 entropy T*S EENTRO = -0.00002705 eigenvalues EBANDS = -2231.03442715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.83471683 eV energy without entropy = -373.83468978 energy(sigma->0) = -373.83470781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) :-0.5537222E+00 (-0.3320893E+00) number of electron 674.0000015 magnetization 55.2879882 augmentation part 200.8347625 magnetization 39.3350994 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.298768 electrons x Angstroem Tr[quadrupol] -14407.493354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002611 eV added-field ion interaction 8.977652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21991E+01 rms(broyden)= 0.21991E+01 rms(prec ) = 0.27402E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5952 2.0915 0.5523 0.5523 0.4275 0.4275 0.3641 0.1304 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.62722223 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400034.03702868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.21704035 PAW double counting = 62639.50486513 -61022.10231317 entropy T*S EENTRO = -0.00344821 eigenvalues EBANDS = -2357.83028868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.38843900 eV energy without entropy = -374.38499079 energy(sigma->0) = -374.38728959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10119 total energy-change (2. order) : 0.4176346E+00 (-0.1244293E+00) number of electron 674.0000015 magnetization 53.8454711 augmentation part 200.8743611 magnetization 37.8401821 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.364956 electrons x Angstroem Tr[quadrupol] -14404.948956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003897 eV added-field ion interaction 16.410969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13967E+01 rms(broyden)= 0.13967E+01 rms(prec ) = 0.15943E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6292 2.1359 0.7958 0.7958 0.5866 0.3901 0.3901 0.1303 0.2396 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.05925459 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399971.97843360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.45367287 PAW double counting = 62616.65489539 -60999.10085791 entropy T*S EENTRO = -0.01179738 eigenvalues EBANDS = -2425.28305037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.97080438 eV energy without entropy = -373.95900699 energy(sigma->0) = -373.96687191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10453 total energy-change (2. order) :-0.4266935E+01 (-0.1327076E+00) number of electron 674.0000015 magnetization 51.6500007 augmentation part 201.0395973 magnetization 35.7165555 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.464017 electrons x Angstroem Tr[quadrupol] -14399.599326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006299 eV added-field ion interaction 18.096526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12998E+01 rms(broyden)= 0.12997E+01 rms(prec ) = 0.14868E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6368 2.0973 0.9728 0.9728 0.5047 0.5047 0.3730 0.3730 0.1303 0.2270 0.2126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.74240920 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399868.96041650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.07376922 PAW double counting = 62694.41098506 -61077.77114976 entropy T*S EENTRO = -0.00556437 eigenvalues EBANDS = -2529.96328456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.23773968 eV energy without entropy = -378.23217531 energy(sigma->0) = -378.23588489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10682 total energy-change (2. order) :-0.5700281E+01 (-0.1405077E+00) number of electron 674.0000015 magnetization 49.2672998 augmentation part 200.9336537 magnetization 34.2333433 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.643951 electrons x Angstroem Tr[quadrupol] -14397.824819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012131 eV added-field ion interaction 40.484259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15196E+01 rms(broyden)= 0.15196E+01 rms(prec ) = 0.18828E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6434 1.7703 1.1585 1.1585 0.6857 0.6857 0.3757 0.3757 0.1303 0.2986 0.2442 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.12430961 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399830.89087328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.08121862 PAW double counting = 62665.01010179 -61047.00262032 entropy T*S EENTRO = -0.02363119 eigenvalues EBANDS = -2594.47203749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.93802023 eV energy without entropy = -383.91438904 energy(sigma->0) = -383.93014317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.3310802E+01 (-0.1526622E+00) number of electron 674.0000015 magnetization 47.3451333 augmentation part 200.5637773 magnetization 32.3425962 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.753250 electrons x Angstroem Tr[quadrupol] -14397.856768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016599 eV added-field ion interaction 33.871352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99826E+00 rms(broyden)= 0.99823E+00 rms(prec ) = 0.11566E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6595 1.8019 1.8019 0.8969 0.6853 0.6853 0.5300 0.3608 0.3608 0.1303 0.2479 0.2221 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.50693529 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399859.21719399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.84294176 PAW double counting = 62538.25469990 -60917.28096680 entropy T*S EENTRO = -0.00194979 eigenvalues EBANDS = -2563.58880051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.24882210 eV energy without entropy = -387.24687231 energy(sigma->0) = -387.24817217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10385 total energy-change (2. order) :-0.2800745E+01 (-0.6398401E-01) number of electron 674.0000015 magnetization 44.7533022 augmentation part 200.4592286 magnetization 30.2491352 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.855048 electrons x Angstroem Tr[quadrupol] -14397.615644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021388 eV added-field ion interaction 30.795491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68024E+00 rms(broyden)= 0.68021E+00 rms(prec ) = 0.72975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6770 1.9625 1.9625 0.9097 0.6629 0.6629 0.7270 0.3770 0.3770 0.3709 0.1303 0.2392 0.2295 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.42628446 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399866.58342995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.66970309 PAW double counting = 62530.85049260 -60909.24731999 entropy T*S EENTRO = -0.00914500 eigenvalues EBANDS = -2554.39166406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.04956681 eV energy without entropy = -390.04042181 energy(sigma->0) = -390.04651848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10791 total energy-change (2. order) :-0.3424700E+01 (-0.6137735E-01) number of electron 674.0000015 magnetization 42.7842702 augmentation part 200.5426731 magnetization 29.0321257 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.940750 electrons x Angstroem Tr[quadrupol] -14396.465653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025891 eV added-field ion interaction 31.075306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70878E+00 rms(broyden)= 0.70872E+00 rms(prec ) = 0.77632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6872 2.0669 2.0669 0.8425 0.8425 0.7090 0.7090 0.5120 0.3777 0.3777 0.1303 0.3275 0.2399 0.2279 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.70159707 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399844.97311497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.18653799 PAW double counting = 62577.77951890 -60956.92364627 entropy T*S EENTRO = -0.01239961 eigenvalues EBANDS = -2576.46827222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.47426708 eV energy without entropy = -393.46186747 energy(sigma->0) = -393.47013388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10796 total energy-change (2. order) :-0.1744601E+01 (-0.4079746E-01) number of electron 674.0000015 magnetization 38.1349466 augmentation part 200.4535493 magnetization 25.0509336 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.912462 electrons x Angstroem Tr[quadrupol] -14397.230515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024357 eV added-field ion interaction 43.753034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65693E+00 rms(broyden)= 0.65686E+00 rms(prec ) = 0.73730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7349 2.3081 2.3081 1.0898 1.0898 0.6854 0.6854 0.6289 0.3712 0.3712 0.3898 0.1303 0.3117 0.2375 0.2259 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.38085906 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399848.20879389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.87963384 PAW double counting = 62561.19092296 -60940.57964948 entropy T*S EENTRO = -0.01307980 eigenvalues EBANDS = -2586.10427244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.21886772 eV energy without entropy = -395.20578792 energy(sigma->0) = -395.21450779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12594 total energy-change (2. order) :-0.4974643E+01 (-0.1806829E+00) number of electron 674.0000015 magnetization 34.6849483 augmentation part 200.3704710 magnetization 23.4117995 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.865403 electrons x Angstroem Tr[quadrupol] -14397.514485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021910 eV added-field ion interaction 38.914493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65922E+00 rms(broyden)= 0.65920E+00 rms(prec ) = 0.72425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7453 2.8465 2.1926 1.1700 1.1700 0.6725 0.6725 0.5330 0.5330 0.3703 0.3703 0.1303 0.3561 0.1902 0.2336 0.2336 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.54476534 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399858.52693570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.38078717 PAW double counting = 62482.12122289 -60861.18795684 entropy T*S EENTRO = -0.01370180 eigenvalues EBANDS = -2572.74720411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.19351102 eV energy without entropy = -400.17980922 energy(sigma->0) = -400.18894376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12016 total energy-change (2. order) :-0.2880427E+01 (-0.9313315E-01) number of electron 674.0000015 magnetization 29.5685261 augmentation part 200.2812163 magnetization 19.4825582 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.816040 electrons x Angstroem Tr[quadrupol] -14397.832098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019481 eV added-field ion interaction 36.694822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58445E+00 rms(broyden)= 0.58444E+00 rms(prec ) = 0.65274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8091 3.9576 2.1536 1.2437 1.2437 0.6605 0.6605 0.6927 0.6927 0.3726 0.3726 0.4086 0.1303 0.3071 0.2408 0.2279 0.1898 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.32752231 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399865.47559549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.40393627 PAW double counting = 62423.86736178 -60802.60168509 entropy T*S EENTRO = -0.01552221 eigenvalues EBANDS = -2564.81546731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.07393771 eV energy without entropy = -403.05841550 energy(sigma->0) = -403.06876364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12793 total energy-change (2. order) :-0.4003870E+01 (-0.1700012E+00) number of electron 674.0000015 magnetization 25.8227561 augmentation part 200.1219827 magnetization 17.7279470 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.681836 electrons x Angstroem Tr[quadrupol] -14398.354301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013601 eV added-field ion interaction 26.591379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70490E+00 rms(broyden)= 0.70489E+00 rms(prec ) = 0.85310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8357 4.6309 2.2328 1.3044 1.3044 0.6714 0.6714 0.6943 0.6943 0.4825 0.3724 0.3724 0.3198 0.3198 0.1303 0.2346 0.2279 0.1894 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.22996072 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399879.98002856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.69069204 PAW double counting = 62334.89160438 -60713.17566663 entropy T*S EENTRO = -0.02492307 eigenvalues EBANDS = -2541.94495853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.07780761 eV energy without entropy = -407.05288454 energy(sigma->0) = -407.06949992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12054 total energy-change (2. order) :-0.1953106E+01 (-0.8093437E-01) number of electron 674.0000015 magnetization 24.1652369 augmentation part 200.0059610 magnetization 17.8414378 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.536318 electrons x Angstroem Tr[quadrupol] -14399.675769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008415 eV added-field ion interaction 19.316068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73944E+00 rms(broyden)= 0.73943E+00 rms(prec ) = 0.90290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8008 4.6798 2.2534 1.3155 1.3155 0.6746 0.6746 0.6901 0.6901 0.4879 0.3726 0.3726 0.3227 0.3227 0.1303 0.2341 0.2279 0.1894 0.1894 0.0721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.95983506 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399903.77505775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.31807344 PAW double counting = 62255.11300873 -60633.07873904 entropy T*S EENTRO = -0.02094898 eigenvalues EBANDS = -2511.78259665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.03091315 eV energy without entropy = -409.00996417 energy(sigma->0) = -409.02393015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11003 total energy-change (2. order) :-0.6328704E+00 (-0.1665055E-01) number of electron 674.0000015 magnetization 24.0022042 augmentation part 199.9601775 magnetization 18.4324898 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.450353 electrons x Angstroem Tr[quadrupol] -14400.579657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005933 eV added-field ion interaction 14.876264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69977E+00 rms(broyden)= 0.69977E+00 rms(prec ) = 0.84884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7768 4.6639 2.2476 1.3124 1.3124 0.6767 0.6767 0.6972 0.6972 0.4983 0.3726 0.3726 0.2120 0.3284 0.3284 0.1303 0.2339 0.2278 0.1913 0.1913 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.52251288 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399919.04775256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.82484525 PAW double counting = 62212.06119025 -60589.84905642 entropy T*S EENTRO = -0.01765614 eigenvalues EBANDS = -2492.39337879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.66378350 eV energy without entropy = -409.64612736 energy(sigma->0) = -409.65789812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11044 total energy-change (2. order) :-0.8414162E-01 (-0.1615138E-02) number of electron 674.0000015 magnetization 24.2903930 augmentation part 199.9578471 magnetization 18.8004736 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.476472 electrons x Angstroem Tr[quadrupol] -14401.772897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006642 eV added-field ion interaction 37.063161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67470E+00 rms(broyden)= 0.67470E+00 rms(prec ) = 0.80896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7512 4.6679 2.2461 1.3138 1.3138 0.6783 0.6783 0.6989 0.6989 0.3466 0.5013 0.3725 0.3725 0.3284 0.3284 0.1303 0.2336 0.2280 0.1903 0.1903 0.1289 0.1289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.70870178 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399920.45387937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.72322318 PAW double counting = 62208.73066269 -60586.51283385 entropy T*S EENTRO = -0.01843692 eigenvalues EBANDS = -2513.16087466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.74792512 eV energy without entropy = -409.72948820 energy(sigma->0) = -409.74177948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10308 total energy-change (2. order) : 0.4453018E-01 (-0.3656841E-03) number of electron 674.0000015 magnetization 23.3841672 augmentation part 199.9597412 magnetization 17.7444876 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.523072 electrons x Angstroem Tr[quadrupol] -14402.319092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008004 eV added-field ion interaction 51.612500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63661E+00 rms(broyden)= 0.63661E+00 rms(prec ) = 0.74814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8005 4.8311 2.2635 1.3186 1.3186 0.9266 0.9266 0.6721 0.6721 0.6895 0.6895 0.5172 0.3718 0.3718 0.3299 0.3299 0.1303 0.2304 0.2304 0.2074 0.2074 0.1878 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.25667810 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399919.43926982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.70791423 PAW double counting = 62215.33997717 -60593.13012671 entropy T*S EENTRO = -0.02082904 eigenvalues EBANDS = -2528.65325090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.70339494 eV energy without entropy = -409.68256590 energy(sigma->0) = -409.69645192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11431 total energy-change (2. order) :-0.5126534E+00 (-0.1632116E-02) number of electron 674.0000015 magnetization 23.1914312 augmentation part 199.9499230 magnetization 18.0015669 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.444518 electrons x Angstroem Tr[quadrupol] -14401.670149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005781 eV added-field ion interaction 29.272521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67739E+00 rms(broyden)= 0.67739E+00 rms(prec ) = 0.81003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7612 4.8091 2.2623 1.3165 1.3165 0.8074 0.8074 0.6705 0.6705 0.6866 0.6866 0.5189 0.3718 0.3718 0.3307 0.3307 0.1303 0.2313 0.2313 0.2092 0.2092 0.1863 0.1879 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.91892177 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399924.04460951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.26605297 PAW double counting = 62200.03998316 -60577.83079430 entropy T*S EENTRO = -0.01749606 eigenvalues EBANDS = -2501.78361839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.21604833 eV energy without entropy = -410.19855227 energy(sigma->0) = -410.21021631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10376 total energy-change (2. order) : 0.1183269E+00 (-0.1859441E-03) number of electron 674.0000015 magnetization 26.3001926 augmentation part 199.9478805 magnetization 21.2078208 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.470361 electrons x Angstroem Tr[quadrupol] -14402.470665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006472 eV added-field ion interaction 43.604706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65107E+00 rms(broyden)= 0.65107E+00 rms(prec ) = 0.76632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9092 5.2724 3.5675 2.2998 1.3523 1.3523 0.9192 0.9192 0.6693 0.6693 0.5931 0.5931 0.5558 0.3706 0.3706 0.3190 0.3190 0.1303 0.2701 0.2701 0.2306 0.2306 0.1902 0.1861 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.25041566 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399925.40157235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.35506453 PAW double counting = 62197.52859045 -60575.32176694 entropy T*S EENTRO = -0.01845864 eigenvalues EBANDS = -2514.72550615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.09772142 eV energy without entropy = -410.07926278 energy(sigma->0) = -410.09156854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16351 total energy-change (2. order) : 0.3814190E+00 (-0.1147093E-01) number of electron 674.0000015 magnetization 30.1882963 augmentation part 199.9679268 magnetization 23.3285949 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.627156 electrons x Angstroem Tr[quadrupol] -14402.505094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011507 eV added-field ion interaction 65.625038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50185E+00 rms(broyden)= 0.50184E+00 rms(prec ) = 0.52585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0846 7.4521 5.8531 2.3024 1.4164 1.4164 0.9854 0.9854 0.6747 0.6747 0.7112 0.7112 0.4505 0.4505 0.3710 0.3710 0.3311 0.3311 0.1303 0.2517 0.2517 0.2235 0.2235 0.1900 0.1858 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.26571287 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399920.23037443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.76208240 PAW double counting = 62226.32435855 -60603.98925195 entropy T*S EENTRO = -0.02678044 eigenvalues EBANDS = -2542.05756143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.71630239 eV energy without entropy = -409.68952196 energy(sigma->0) = -409.70737558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17551 total energy-change (2. order) :-0.5503760E+00 (-0.1911061E-01) number of electron 674.0000015 magnetization 33.5092091 augmentation part 199.9467867 magnetization 24.7156541 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.791297 electrons x Angstroem Tr[quadrupol] -14402.945238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018318 eV added-field ion interaction 87.522471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55958E+00 rms(broyden)= 0.55956E+00 rms(prec ) = 0.62986E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1037 8.9104 5.7410 2.3063 1.4222 1.4222 1.0003 1.0003 0.6764 0.6764 0.7385 0.7385 0.4496 0.4496 0.3712 0.3712 0.3266 0.3266 0.1303 0.2526 0.2526 0.2208 0.2208 0.1899 0.1857 0.1695 0.1465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1441.15633544 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399924.04942182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.70148774 PAW double counting = 62267.22787156 -60644.73826327 entropy T*S EENTRO = -0.01666785 eigenvalues EBANDS = -2560.78353217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.26667835 eV energy without entropy = -410.25001050 energy(sigma->0) = -410.26112240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15733 total energy-change (2. order) : 0.3420506E+00 (-0.7209163E-02) number of electron 674.0000015 magnetization 25.5655236 augmentation part 199.9326546 magnetization 15.6994869 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.795310 electrons x Angstroem Tr[quadrupol] -14400.729155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018504 eV added-field ion interaction 54.745805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61935E+00 rms(broyden)= 0.61934E+00 rms(prec ) = 0.69680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9815 6.7567 4.5980 2.2353 1.1125 1.4513 1.4513 0.9106 0.9106 0.6770 0.6770 0.7684 0.7684 0.4735 0.4735 0.3710 0.3710 0.3195 0.3195 0.1303 0.2589 0.2589 0.2272 0.2272 0.2063 0.1900 0.1859 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.37948288 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399918.48928742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.31049327 PAW double counting = 62307.52451879 -60684.99874008 entropy T*S EENTRO = -0.00956148 eigenvalues EBANDS = -2533.87704577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.92462777 eV energy without entropy = -409.91506629 energy(sigma->0) = -409.92144061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17579 total energy-change (2. order) :-0.1492276E+01 (-0.3714909E-01) number of electron 674.0000015 magnetization 17.0325290 augmentation part 199.8869091 magnetization 10.2915095 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.537117 electrons x Angstroem Tr[quadrupol] -14401.393324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008440 eV added-field ion interaction 17.742304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56304E+00 rms(broyden)= 0.56302E+00 rms(prec ) = 0.58020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0332 8.1324 3.2044 3.2044 2.2263 1.4833 1.4833 0.8943 0.8943 0.7882 0.7882 0.6785 0.6785 0.4683 0.4683 0.3711 0.3711 0.1303 0.3141 0.3141 0.2907 0.2907 0.2562 0.2298 0.2298 0.1936 0.1894 0.1861 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.38604597 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399943.15686149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.48214027 PAW double counting = 62225.25164567 -60602.71845233 entropy T*S EENTRO = -0.02971694 eigenvalues EBANDS = -2471.86721717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.41690398 eV energy without entropy = -411.38718704 energy(sigma->0) = -411.40699833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17747 total energy-change (2. order) :-0.1384507E+01 (-0.4892475E-01) number of electron 674.0000015 magnetization 4.1370470 augmentation part 199.7991598 magnetization 1.2073351 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.292380 electrons x Angstroem Tr[quadrupol] -14404.301366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002501 eV added-field ion interaction 6.168647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62681E+00 rms(broyden)= 0.62678E+00 rms(prec ) = 0.64130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1350 10.4469 3.8777 3.8777 2.2320 1.4853 1.4853 0.9026 0.9026 0.6799 0.6799 0.7754 0.7754 0.4454 0.4454 0.3708 0.3708 0.4328 0.1303 0.3206 0.3206 0.2598 0.2572 0.2572 0.2279 0.2279 0.1902 0.1699 0.1863 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.81832851 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399985.56585996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.24178670 PAW double counting = 62133.90565390 -60511.11165248 entropy T*S EENTRO = 0.00265753 eigenvalues EBANDS = -2418.32783752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.80141131 eV energy without entropy = -412.80406884 energy(sigma->0) = -412.80229715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17832 total energy-change (2. order) :-0.1211866E+01 (-0.6039742E-01) number of electron 674.0000015 magnetization 1.6241981 augmentation part 199.7867206 magnetization 0.9971262 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.013991 electrons x Angstroem Tr[quadrupol] -14408.496856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.211688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49234E+00 rms(broyden)= 0.49233E+00 rms(prec ) = 0.50588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1421 11.9448 3.6938 3.6938 2.1863 1.4916 1.4916 0.8841 0.8841 0.6789 0.6789 0.7363 0.7363 0.4728 0.4728 0.3770 0.3770 0.3646 0.3646 0.1303 0.3329 0.3204 0.2571 0.2571 0.2461 0.2298 0.2298 0.1694 0.1905 0.1855 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44048832 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400034.15663682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19434552 PAW double counting = 61993.74191436 -60370.55284121 entropy T*S EENTRO = 0.00673247 eigenvalues EBANDS = -2363.92279231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01327764 eV energy without entropy = -414.02001011 energy(sigma->0) = -414.01552180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15634 total energy-change (2. order) :-0.3143524E+00 (-0.6551327E-02) number of electron 674.0000015 magnetization 2.7205683 augmentation part 199.8087480 magnetization 2.6630096 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.111290 electrons x Angstroem Tr[quadrupol] -14409.321868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000362 eV added-field ion interaction -2.015953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47195E+00 rms(broyden)= 0.47195E+00 rms(prec ) = 0.48700E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1304 12.3529 3.5563 3.5563 2.1516 1.5116 1.5116 0.8302 0.8302 0.6794 0.6794 0.6995 0.6995 0.5373 0.5373 0.5288 0.5288 0.3710 0.3710 0.4049 0.3124 0.3124 0.1303 0.2564 0.2564 0.2519 0.2298 0.2298 0.1902 0.1696 0.1860 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.63586696 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400038.42990343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82818416 PAW double counting = 61992.92333561 -60370.02782109 entropy T*S EENTRO = 0.00642051 eigenvalues EBANDS = -2357.49922475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.32763000 eV energy without entropy = -414.33405051 energy(sigma->0) = -414.32977017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14628 total energy-change (2. order) :-0.7164303E-01 (-0.2703833E-02) number of electron 674.0000015 magnetization 3.8857046 augmentation part 199.8246935 magnetization 3.6848086 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.118517 electrons x Angstroem Tr[quadrupol] -14409.210423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000411 eV added-field ion interaction -2.500470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42034E+00 rms(broyden)= 0.42034E+00 rms(prec ) = 0.44640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 13.8289 3.4068 3.4068 2.0489 1.5990 1.5990 1.1864 1.1864 0.8142 0.8142 0.6832 0.6832 0.6227 0.6227 0.4820 0.4820 0.4496 0.3707 0.3707 0.3196 0.3196 0.1303 0.2602 0.2602 0.2525 0.2296 0.2296 0.1694 0.1904 0.1884 0.1850 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.15130150 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400033.28000226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.70225629 PAW double counting = 62029.82404739 -60407.25353771 entropy T*S EENTRO = 0.00663348 eigenvalues EBANDS = -2361.78548375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39927303 eV energy without entropy = -414.40590651 energy(sigma->0) = -414.40148419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16406 total energy-change (2. order) :-0.6833262E+00 (-0.1021469E-01) number of electron 674.0000015 magnetization 2.0310882 augmentation part 199.8794834 magnetization 1.6993228 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.120844 electrons x Angstroem Tr[quadrupol] -14409.601291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000427 eV added-field ion interaction -7.236721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29851E+00 rms(broyden)= 0.29850E+00 rms(prec ) = 0.32461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2285 16.0349 3.3877 3.3877 1.8585 1.7919 1.7919 1.2142 1.2142 0.9105 0.9105 0.6810 0.6810 0.5770 0.5770 0.4980 0.4980 0.5132 0.3706 0.3706 0.3805 0.3166 0.3166 0.1303 0.2605 0.2605 0.2480 0.2298 0.2298 0.1903 0.1854 0.1839 0.1691 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.41503373 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400028.52222733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84099250 PAW double counting = 62103.07834447 -60481.27437032 entropy T*S EENTRO = 0.00393539 eigenvalues EBANDS = -2360.85981973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08259927 eV energy without entropy = -415.08653466 energy(sigma->0) = -415.08391107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16481 total energy-change (2. order) :-0.5359695E+00 (-0.9159181E-02) number of electron 674.0000015 magnetization 2.8576501 augmentation part 199.9525233 magnetization 2.9204853 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.164030 electrons x Angstroem Tr[quadrupol] -14410.906840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000787 eV added-field ion interaction -12.269945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41331E+00 rms(broyden)= 0.41330E+00 rms(prec ) = 0.54704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2286 16.3779 3.5330 3.5330 1.9906 1.9906 1.6503 1.1310 1.1310 0.9874 0.9874 0.6808 0.6808 0.6254 0.6254 0.5566 0.4542 0.4542 0.3707 0.3707 0.4257 0.3581 0.1303 0.3033 0.3033 0.2596 0.2596 0.2442 0.2303 0.2303 0.1903 0.1860 0.1826 0.1698 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.38144996 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400036.49830916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.23817906 PAW double counting = 62125.82228011 -60504.58097774 entropy T*S EENTRO = 0.00440614 eigenvalues EBANDS = -2347.22110914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61856872 eV energy without entropy = -415.62297486 energy(sigma->0) = -415.62003744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14868 total energy-change (2. order) : 0.9184092E-02 (-0.4083647E-02) number of electron 674.0000015 magnetization 3.8249255 augmentation part 199.9695678 magnetization 3.6827359 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.141665 electrons x Angstroem Tr[quadrupol] -14410.989077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000587 eV added-field ion interaction -11.442291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46749E+00 rms(broyden)= 0.46749E+00 rms(prec ) = 0.64724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 16.4301 3.7031 3.7031 2.1604 2.1604 1.5328 1.0477 1.0477 1.0758 1.0758 0.6854 0.6854 0.6602 0.6602 0.4982 0.4982 0.5259 0.5206 0.5206 0.3708 0.3708 0.3198 0.3198 0.1303 0.2674 0.2674 0.2636 0.2422 0.2304 0.2304 0.1903 0.1859 0.1829 0.1696 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.20930413 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400033.06251487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.24236084 PAW double counting = 62153.39075863 -60532.43382565 entropy T*S EENTRO = 0.00379777 eigenvalues EBANDS = -2351.19477750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60938463 eV energy without entropy = -415.61318240 energy(sigma->0) = -415.61065055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14328 total energy-change (2. order) : 0.2267183E+00 (-0.2832774E-02) number of electron 674.0000015 magnetization 2.9581976 augmentation part 199.9819766 magnetization 2.5863709 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.128075 electrons x Angstroem Tr[quadrupol] -14410.679195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000480 eV added-field ion interaction -10.726764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46326E+00 rms(broyden)= 0.46326E+00 rms(prec ) = 0.63847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 17.5965 3.7761 3.7761 2.3059 2.3059 1.4374 1.2277 1.2277 1.0767 1.0767 0.7662 0.7662 0.6842 0.6842 0.5845 0.5845 0.4806 0.4806 0.5160 0.3707 0.3707 0.1303 0.3157 0.3157 0.3173 0.2636 0.2636 0.2502 0.2307 0.2307 0.2291 0.1903 0.1860 0.1828 0.1696 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.92493825 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400022.72551430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.39736479 PAW double counting = 62172.62617739 -60551.84065922 entropy T*S EENTRO = 0.00252734 eigenvalues EBANDS = -2362.00301266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38266636 eV energy without entropy = -415.38519370 energy(sigma->0) = -415.38350881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14825 total energy-change (2. order) :-0.7008649E-01 (-0.3832965E-02) number of electron 674.0000015 magnetization 1.5190240 augmentation part 200.0188108 magnetization 1.2917548 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.187537 electrons x Angstroem Tr[quadrupol] -14410.467298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001029 eV added-field ion interaction -10.111583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37642E+00 rms(broyden)= 0.37642E+00 rms(prec ) = 0.50751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 19.2743 3.5949 3.5949 2.2726 2.2726 1.4606 1.3318 1.3318 1.1052 1.1052 0.8012 0.8012 0.6830 0.6830 0.5939 0.5939 0.5397 0.4700 0.4700 0.3707 0.3707 0.4214 0.1303 0.3116 0.3116 0.3093 0.2638 0.2638 0.2448 0.2293 0.2293 0.2197 0.1903 0.1860 0.1828 0.1696 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.53957000 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -400003.60586551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09725916 PAW double counting = 62166.44920945 -60545.76976547 entropy T*S EENTRO = 0.00253439 eigenvalues EBANDS = -2381.40120689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45275285 eV energy without entropy = -415.45528723 energy(sigma->0) = -415.45359764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13065 total energy-change (2. order) :-0.3437195E+00 (-0.1222922E-02) number of electron 674.0000015 magnetization -0.0635448 augmentation part 200.0408637 magnetization -0.0038006 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.184600 electrons x Angstroem Tr[quadrupol] -14410.266827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000997 eV added-field ion interaction -12.156326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33239E+00 rms(broyden)= 0.33239E+00 rms(prec ) = 0.44834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3008 20.8298 3.3824 3.3824 2.2573 2.2573 1.5180 1.4508 1.4508 1.1039 1.1039 0.8402 0.8402 0.6826 0.6826 0.6528 0.6528 0.5546 0.4736 0.4736 0.4674 0.3707 0.3707 0.3330 0.3114 0.3114 0.1303 0.2627 0.2627 0.2519 0.2322 0.2322 0.2301 0.1903 0.1696 0.1671 0.1858 0.1833 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.49485881 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399992.79435081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.65329712 PAW double counting = 62151.63840316 -60530.95662097 entropy T*S EENTRO = 0.00281573 eigenvalues EBANDS = -2390.07038743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79647238 eV energy without entropy = -415.79928810 energy(sigma->0) = -415.79741095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12889 total energy-change (2. order) :-0.2393113E+00 (-0.1152044E-02) number of electron 674.0000015 magnetization -0.2749854 augmentation part 200.0669691 magnetization 0.0897551 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.177666 electrons x Angstroem Tr[quadrupol] -14409.810118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000923 eV added-field ion interaction -12.759889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27248E+00 rms(broyden)= 0.27248E+00 rms(prec ) = 0.36076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2949 21.2952 3.3121 3.3121 2.3139 2.3139 1.5187 1.5187 1.5075 1.0825 1.0825 0.8814 0.8814 0.6827 0.6827 0.6700 0.6700 0.5728 0.4681 0.4681 0.4630 0.4630 0.3708 0.3708 0.3190 0.3190 0.1303 0.3081 0.2619 0.2619 0.2474 0.2301 0.2301 0.2281 0.1903 0.1860 0.1828 0.1697 0.1678 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.89136907 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399978.14763260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30050716 PAW double counting = 62139.18460456 -60518.52858646 entropy T*S EENTRO = 0.00395985 eigenvalues EBANDS = -2403.97551733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03578372 eV energy without entropy = -416.03974356 energy(sigma->0) = -416.03710367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11506 total energy-change (2. order) :-0.2312790E+00 (-0.4465784E-03) number of electron 674.0000015 magnetization 0.0242616 augmentation part 200.0822495 magnetization 0.4082867 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.149945 electrons x Angstroem Tr[quadrupol] -14409.207421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000658 eV added-field ion interaction -11.216328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22753E+00 rms(broyden)= 0.22753E+00 rms(prec ) = 0.29529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2955 21.5365 3.2542 3.2542 2.2982 2.2982 1.7428 1.7428 1.4415 1.0650 1.0650 1.0254 1.0254 0.6835 0.6835 0.7321 0.7321 0.5913 0.5196 0.5196 0.4713 0.4713 0.3707 0.3707 0.1303 0.3484 0.3156 0.3156 0.2922 0.2643 0.2643 0.2476 0.2299 0.2299 0.2269 0.1903 0.1860 0.1828 0.1696 0.1676 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.43519616 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399962.32745275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.98713333 PAW double counting = 62143.30393978 -60522.71829528 entropy T*S EENTRO = 0.00429343 eigenvalues EBANDS = -2421.18738943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26706271 eV energy without entropy = -416.27135615 energy(sigma->0) = -416.26849386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11592 total energy-change (2. order) :-0.1696289E+00 (-0.5231649E-03) number of electron 674.0000015 magnetization 0.3183793 augmentation part 200.0959597 magnetization 0.6015853 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.107502 electrons x Angstroem Tr[quadrupol] -14408.462154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000338 eV added-field ion interaction -5.475503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18731E+00 rms(broyden)= 0.18731E+00 rms(prec ) = 0.24161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 21.7060 3.2139 3.2139 2.4097 2.4097 1.8055 1.8055 1.4225 1.0802 1.0802 1.0902 1.0902 0.6834 0.6834 0.7432 0.7432 0.5762 0.5299 0.5299 0.4750 0.4750 0.3707 0.3707 0.1303 0.3665 0.3496 0.3111 0.3111 0.2857 0.2605 0.2605 0.2458 0.2299 0.2299 0.2270 0.1903 0.1860 0.1828 0.1696 0.1675 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.17634062 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399940.40263245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73487094 PAW double counting = 62150.33976750 -60529.80662820 entropy T*S EENTRO = 0.00378130 eigenvalues EBANDS = -2448.71770333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43669159 eV energy without entropy = -416.44047289 energy(sigma->0) = -416.43795202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11223 total energy-change (2. order) :-0.1056355E+00 (-0.3891532E-03) number of electron 674.0000015 magnetization 0.5055897 augmentation part 200.1100473 magnetization 0.6980129 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.050177 electrons x Angstroem Tr[quadrupol] -14407.647543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction -3.004834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16757E+00 rms(broyden)= 0.16757E+00 rms(prec ) = 0.22006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 21.7332 3.1969 3.1969 2.5121 2.5121 1.7702 1.6262 1.6262 1.0924 1.0924 1.1268 1.1268 0.6833 0.6833 0.7445 0.7445 0.5841 0.5841 0.5271 0.4708 0.4708 0.4678 0.4678 0.3708 0.3708 0.3183 0.3183 0.1303 0.3055 0.2654 0.2654 0.2502 0.2502 0.2297 0.2297 0.2262 0.1903 0.1860 0.1828 0.1696 0.1675 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.64727410 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399920.44442374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56257178 PAW double counting = 62155.09444585 -60534.59877264 entropy T*S EENTRO = 0.00327072 eigenvalues EBANDS = -2471.04220514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54232704 eV energy without entropy = -416.54559776 energy(sigma->0) = -416.54341728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11014 total energy-change (2. order) :-0.5739820E-01 (-0.2790662E-03) number of electron 674.0000015 magnetization 0.8460401 augmentation part 200.1227371 magnetization 0.9675211 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.002143 electrons x Angstroem Tr[quadrupol] -14406.880949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.134734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15096E+00 rms(broyden)= 0.15096E+00 rms(prec ) = 0.20050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 21.5381 3.1782 3.1782 2.8011 2.8011 2.3460 1.5522 1.5522 1.1204 1.1204 1.1813 1.1813 0.8318 0.8318 0.6831 0.6831 0.7469 0.7469 0.5478 0.5478 0.4722 0.4722 0.4994 0.3707 0.3707 0.1303 0.3430 0.3156 0.3156 0.3049 0.2634 0.2634 0.2500 0.2442 0.2298 0.2298 0.2265 0.1903 0.1860 0.1828 0.1696 0.1675 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78691584 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399901.31337728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44753937 PAW double counting = 62155.85666003 -60535.36261680 entropy T*S EENTRO = 0.00278656 eigenvalues EBANDS = -2493.25314498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59972523 eV energy without entropy = -416.60251179 energy(sigma->0) = -416.60065409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13243 total energy-change (2. order) :-0.1135344E+00 (-0.1082599E-02) number of electron 674.0000015 magnetization 1.1254691 augmentation part 200.1475910 magnetization 1.1013654 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.110909 electrons x Angstroem Tr[quadrupol] -14405.066571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000360 eV added-field ion interaction 6.641777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10523E+00 rms(broyden)= 0.10522E+00 rms(prec ) = 0.13810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3019 21.3756 3.1826 3.1826 3.1057 3.1057 2.7723 1.7102 1.7102 1.1142 1.1142 1.1715 1.1715 0.8986 0.8986 0.6832 0.6832 0.7615 0.7615 0.5774 0.5774 0.4729 0.4729 0.5053 0.3707 0.3707 0.3952 0.1303 0.3152 0.3152 0.3168 0.2984 0.2628 0.2628 0.2464 0.2443 0.2298 0.2298 0.2264 0.1903 0.1860 0.1828 0.1696 0.1675 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.29359945 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399858.05176997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21659264 PAW double counting = 62158.62958421 -60538.12797916 entropy T*S EENTRO = 0.00233787 eigenvalues EBANDS = -2542.91113670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71325963 eV energy without entropy = -416.71559750 energy(sigma->0) = -416.71403892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13589 total energy-change (2. order) :-0.1076514E+00 (-0.1212172E-02) number of electron 674.0000015 magnetization 0.6509070 augmentation part 200.1741364 magnetization 0.4971887 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.223508 electrons x Angstroem Tr[quadrupol] -14402.895545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001461 eV added-field ion interaction 10.717348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51544E-01 rms(broyden)= 0.51538E-01 rms(prec ) = 0.59587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3176 21.7629 3.6105 3.1217 3.1217 2.1907 2.1907 1.5268 1.5268 1.0226 1.0226 0.8028 0.8028 0.7889 0.6797 0.6797 0.5543 0.5543 0.4658 0.4658 0.5383 0.5383 0.5404 0.0785 0.3667 0.3157 0.3157 0.3135 0.1652 0.1652 0.1680 0.1794 0.1917 0.1863 0.2817 0.2695 0.2569 0.2277 0.2303 0.2429 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.36806799 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399809.70182879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98747384 PAW double counting = 62168.34294691 -60547.88507496 entropy T*S EENTRO = 0.00226759 eigenvalues EBANDS = -2595.17027567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82091105 eV energy without entropy = -416.82317864 energy(sigma->0) = -416.82166691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11574 total energy-change (2. order) :-0.1412076E+00 (-0.4138204E-03) number of electron 674.0000015 magnetization 0.4707793 augmentation part 200.1761805 magnetization 0.4097820 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.220335 electrons x Angstroem Tr[quadrupol] -14402.615557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001420 eV added-field ion interaction 9.250400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48248E-01 rms(broyden)= 0.48248E-01 rms(prec ) = 0.58375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3343 21.7506 4.3863 3.1215 3.1215 2.5454 2.5454 1.4485 1.4485 1.0151 1.0151 0.9625 0.9625 0.7289 0.7289 0.5429 0.5429 0.6116 0.6116 0.5348 0.5348 0.4868 0.4868 0.0777 0.4078 0.3471 0.3192 0.3192 0.3050 0.1648 0.1648 0.1677 0.1791 0.1862 0.1916 0.2802 0.2664 0.2276 0.2301 0.2546 0.2430 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.90116144 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399803.32875017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81956665 PAW double counting = 62170.16507816 -60549.74282006 entropy T*S EENTRO = 0.00231949 eigenvalues EBANDS = -2600.01418621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96211867 eV energy without entropy = -416.96443816 energy(sigma->0) = -416.96289183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11408 total energy-change (2. order) :-0.6057485E-01 (-0.3251079E-03) number of electron 674.0000015 magnetization 0.5135715 augmentation part 200.1804466 magnetization 0.4707684 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.258088 electrons x Angstroem Tr[quadrupol] -14401.688173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001949 eV added-field ion interaction 10.065357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33558E-01 rms(broyden)= 0.33557E-01 rms(prec ) = 0.39893E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3442 21.5993 5.2148 3.1214 3.1214 2.6433 2.6433 1.5458 1.5458 0.9990 0.9990 1.0894 1.0894 0.7410 0.7410 0.5373 0.5373 0.6024 0.6024 0.4734 0.4734 0.5394 0.5394 0.5353 0.0788 0.3851 0.3162 0.3162 0.3205 0.3097 0.1648 0.1648 0.1677 0.1792 0.1862 0.1917 0.2789 0.2662 0.2275 0.2303 0.2536 0.2429 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.71558981 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399784.96535738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72678251 PAW double counting = 62177.92660642 -60557.54356086 entropy T*S EENTRO = 0.00242090 eigenvalues EBANDS = -2619.12068696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02269352 eV energy without entropy = -417.02511442 energy(sigma->0) = -417.02350049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11011 total energy-change (2. order) :-0.3847743E-01 (-0.1760598E-03) number of electron 674.0000015 magnetization 0.2911107 augmentation part 200.1757063 magnetization 0.2302218 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.276363 electrons x Angstroem Tr[quadrupol] -14401.213884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002234 eV added-field ion interaction 10.778086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26973E-01 rms(broyden)= 0.26972E-01 rms(prec ) = 0.32796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3654 21.7834 6.3638 3.1358 3.1358 2.6101 2.6101 1.5725 1.5725 1.2254 1.2254 0.9857 0.9857 0.7532 0.7532 0.6378 0.6378 0.5545 0.5545 0.5991 0.4963 0.4963 0.5382 0.5382 0.0771 0.4536 0.3668 0.3192 0.3192 0.3194 0.2989 0.1649 0.1649 0.1677 0.1792 0.1862 0.1916 0.2733 0.2682 0.2276 0.2303 0.2520 0.2426 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.42803397 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399776.77893279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68950630 PAW double counting = 62183.84091607 -60563.46727043 entropy T*S EENTRO = 0.00229646 eigenvalues EBANDS = -2628.01123256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06117095 eV energy without entropy = -417.06346741 energy(sigma->0) = -417.06193643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11575 total energy-change (2. order) :-0.4817453E-01 (-0.2379268E-03) number of electron 674.0000015 magnetization -0.0098371 augmentation part 200.1712499 magnetization -0.0304752 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.275033 electrons x Angstroem Tr[quadrupol] -14400.943854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002213 eV added-field ion interaction 10.726197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18896E-01 rms(broyden)= 0.18895E-01 rms(prec ) = 0.19914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 22.0271 7.7241 3.1247 3.1247 2.2771 2.2771 2.2694 1.5045 1.5045 0.9834 0.9834 1.1139 0.7504 0.7504 0.7268 0.7268 0.6806 0.5426 0.5426 0.4910 0.4910 0.5395 0.5395 0.5226 0.0833 0.3839 0.3363 0.3191 0.3191 0.3070 0.2957 0.1639 0.1639 0.1676 0.1791 0.1863 0.1916 0.2737 0.2676 0.2278 0.2301 0.2517 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.37616645 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399771.97223709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64130426 PAW double counting = 62184.63889800 -60564.26262732 entropy T*S EENTRO = 0.00229808 eigenvalues EBANDS = -2632.76865989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10934548 eV energy without entropy = -417.11164356 energy(sigma->0) = -417.11011151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11857 total energy-change (2. order) :-0.3883391E-01 (-0.2447822E-03) number of electron 674.0000015 magnetization -0.0778088 augmentation part 200.1706842 magnetization -0.0461026 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.268655 electrons x Angstroem Tr[quadrupol] -14400.686610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002111 eV added-field ion interaction 10.477479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24797E-01 rms(broyden)= 0.24796E-01 rms(prec ) = 0.31694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2490 16.0048 5.4290 3.2125 3.2125 2.3502 2.3502 1.6911 1.3661 1.3661 0.9841 0.9841 0.8120 0.8120 0.6932 0.6932 0.7059 0.6046 0.0502 0.5127 0.5127 0.4909 0.4406 0.4406 0.3677 0.3677 0.1628 0.1628 0.1671 0.1797 0.1861 0.2032 0.3248 0.3073 0.3016 0.2826 0.2288 0.2609 0.2564 0.2412 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.12754905 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399766.78189089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59619590 PAW double counting = 62181.12185042 -60560.73091366 entropy T*S EENTRO = 0.00229263 eigenvalues EBANDS = -2637.71877487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14817939 eV energy without entropy = -417.15047202 energy(sigma->0) = -417.14894360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10581 total energy-change (2. order) :-0.7680300E-02 (-0.5266618E-04) number of electron 674.0000015 magnetization -0.0269153 augmentation part 200.1725476 magnetization 0.0207663 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.262528 electrons x Angstroem Tr[quadrupol] -14400.679549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002016 eV added-field ion interaction 10.238511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24933E-01 rms(broyden)= 0.24933E-01 rms(prec ) = 0.31789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2621 16.0154 6.1338 3.2277 3.2277 2.4207 2.4207 1.9103 1.4346 1.4346 1.0128 1.0128 0.8208 0.8208 0.7656 0.6737 0.6737 0.6639 0.5090 0.5090 0.5241 0.0497 0.4358 0.4358 0.4217 0.3584 0.3584 0.1629 0.1629 0.1671 0.1797 0.1990 0.1862 0.3183 0.3056 0.2985 0.2287 0.2413 0.2413 0.2670 0.2555 0.2612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.88867670 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399767.46651550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59142148 PAW double counting = 62177.71258958 -60557.31707545 entropy T*S EENTRO = 0.00252438 eigenvalues EBANDS = -2636.80299291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15585969 eV energy without entropy = -417.15838407 energy(sigma->0) = -417.15670115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11483 total energy-change (2. order) :-0.4930134E-01 (-0.1138341E-03) number of electron 674.0000015 magnetization 0.0382304 augmentation part 200.1698150 magnetization 0.0662636 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.253230 electrons x Angstroem Tr[quadrupol] -14400.596690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001876 eV added-field ion interaction 9.875883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18543E-01 rms(broyden)= 0.18543E-01 rms(prec ) = 0.25950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 16.5441 6.7390 3.2139 3.2139 2.4379 2.4379 2.1733 1.5000 1.5000 1.0157 1.0157 0.8690 0.8690 0.8481 0.6888 0.6888 0.6643 0.5269 0.5269 0.5212 0.5212 0.0503 0.4457 0.4457 0.3742 0.3660 0.3375 0.1633 0.1633 0.1669 0.1800 0.1977 0.1861 0.3136 0.3057 0.2912 0.2642 0.2292 0.2564 0.2412 0.2412 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.52618849 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399766.68685295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54461122 PAW double counting = 62178.54964496 -60558.15660644 entropy T*S EENTRO = 0.00233634 eigenvalues EBANDS = -2637.21999468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20516103 eV energy without entropy = -417.20749736 energy(sigma->0) = -417.20593981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11366 total energy-change (2. order) :-0.4646764E-01 (-0.7131530E-04) number of electron 674.0000015 magnetization 0.0358964 augmentation part 200.1678966 magnetization 0.0430076 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.248301 electrons x Angstroem Tr[quadrupol] -14400.986906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001804 eV added-field ion interaction 17.832815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11423E-01 rms(broyden)= 0.11423E-01 rms(prec ) = 0.15269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3050 16.8519 7.5494 3.2150 3.2150 2.4545 2.4475 2.4475 1.4671 1.4671 1.0107 1.0107 1.1975 0.8176 0.8176 0.7340 0.7340 0.6626 0.5366 0.5366 0.5381 0.5381 0.0470 0.4607 0.4355 0.4355 0.3746 0.3542 0.1645 0.1645 0.1668 0.1806 0.1861 0.1980 0.3210 0.3115 0.3018 0.2892 0.2601 0.2601 0.2290 0.2417 0.2417 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.48319352 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399767.33094778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50140172 PAW double counting = 62178.77001123 -60558.37883935 entropy T*S EENTRO = 0.00238616 eigenvalues EBANDS = -2644.53434620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25162866 eV energy without entropy = -417.25401482 energy(sigma->0) = -417.25242405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10798 total energy-change (2. order) :-0.3506135E-01 (-0.3618562E-04) number of electron 674.0000015 magnetization 0.0158994 augmentation part 200.1681052 magnetization 0.0183315 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.238180 electrons x Angstroem Tr[quadrupol] -14401.155302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001660 eV added-field ion interaction 19.948490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98900E-02 rms(broyden)= 0.98898E-02 rms(prec ) = 0.13360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 16.7801 8.7961 3.1819 3.1819 2.5379 2.5379 2.4701 1.6075 1.3545 1.3545 1.0185 1.0185 0.8614 0.8614 0.7292 0.7292 0.6621 0.5522 0.5522 0.5526 0.5526 0.5424 0.0455 0.4336 0.4336 0.3925 0.3641 0.1642 0.1642 0.1668 0.1808 0.1861 0.1985 0.3150 0.3150 0.3019 0.3069 0.2795 0.2605 0.2605 0.2292 0.2426 0.2419 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.59901182 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399768.46738787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47004244 PAW double counting = 62177.73354330 -60557.33953296 entropy T*S EENTRO = 0.00240626 eigenvalues EBANDS = -2645.52028504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28669002 eV energy without entropy = -417.28909627 energy(sigma->0) = -417.28749210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10022 total energy-change (2. order) :-0.2013924E-01 (-0.1835194E-04) number of electron 674.0000015 magnetization 0.0492777 augmentation part 200.1688347 magnetization 0.0514887 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.230708 electrons x Angstroem Tr[quadrupol] -14401.219041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001557 eV added-field ion interaction 20.011003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96543E-02 rms(broyden)= 0.96542E-02 rms(prec ) = 0.13712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2636 14.0812 8.2739 2.7629 2.7629 2.4362 2.4362 1.8264 1.3352 1.3352 0.9359 0.9359 1.0736 0.9067 0.9067 0.6829 0.5414 0.5414 0.5399 0.5399 0.5268 0.0378 0.4435 0.4435 0.3778 0.3135 0.3135 0.1649 0.1649 0.1668 0.1863 0.1801 0.3119 0.3056 0.2764 0.2618 0.2618 0.2282 0.2473 0.2345 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.66162781 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399769.32413552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45255504 PAW double counting = 62176.67116933 -60556.27312812 entropy T*S EENTRO = 0.00239702 eigenvalues EBANDS = -2644.73282685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30682925 eV energy without entropy = -417.30922627 energy(sigma->0) = -417.30762826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.9632180E-02 (-0.1372256E-04) number of electron 674.0000015 magnetization 0.0062545 augmentation part 200.1699835 magnetization -0.0026736 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.228617 electrons x Angstroem Tr[quadrupol] -14401.238620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001529 eV added-field ion interaction 19.829621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77824E-02 rms(broyden)= 0.77822E-02 rms(prec ) = 0.10779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 14.1571 9.5525 2.6793 2.6793 2.6125 2.6125 1.8222 1.4413 1.0381 1.0381 1.0966 1.0642 1.0642 0.9634 0.7589 0.5366 0.5366 0.5835 0.5398 0.5398 0.0376 0.5167 0.4727 0.4003 0.3664 0.3244 0.3244 0.1649 0.1649 0.1667 0.1863 0.1801 0.3095 0.2860 0.2256 0.2279 0.2603 0.2603 0.2582 0.2474 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.48027422 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399769.71066261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44399812 PAW double counting = 62177.11036117 -60556.71557926 entropy T*S EENTRO = 0.00241787 eigenvalues EBANDS = -2644.16278298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31646143 eV energy without entropy = -417.31887931 energy(sigma->0) = -417.31726739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9026 total energy-change (2. order) :-0.4575754E-02 (-0.8588771E-05) number of electron 674.0000015 magnetization 0.0205783 augmentation part 200.1696278 magnetization 0.0194702 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.222352 electrons x Angstroem Tr[quadrupol] -14401.166647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001446 eV added-field ion interaction 16.632602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63321E-02 rms(broyden)= 0.63320E-02 rms(prec ) = 0.90425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2941 14.1244 9.9368 2.6823 2.6823 2.6851 2.6851 1.8436 1.5064 1.0114 1.0114 1.2006 1.1450 1.1450 0.9752 0.7980 0.7427 0.5317 0.5317 0.5412 0.5412 0.5338 0.0391 0.4807 0.4139 0.3845 0.3601 0.3218 0.3218 0.1649 0.1649 0.1667 0.1864 0.1801 0.3083 0.2852 0.2618 0.2618 0.2277 0.2277 0.2411 0.2514 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.28333773 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399771.19232328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44141162 PAW double counting = 62177.08542876 -60556.69246633 entropy T*S EENTRO = 0.00238073 eigenvalues EBANDS = -2639.48431845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32103719 eV energy without entropy = -417.32341792 energy(sigma->0) = -417.32183077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8502 total energy-change (2. order) :-0.2128843E-02 (-0.5747595E-05) number of electron 674.0000015 magnetization 0.0238335 augmentation part 200.1689167 magnetization 0.0200091 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.220370 electrons x Angstroem Tr[quadrupol] -14401.095947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001421 eV added-field ion interaction 14.511882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30443E-02 rms(broyden)= 0.30440E-02 rms(prec ) = 0.40383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2987 14.1587 10.0373 2.6533 2.6533 2.9386 2.5445 1.8387 1.7059 1.7059 1.0339 1.0339 1.1311 1.1311 0.9800 0.8288 0.7799 0.0390 0.5469 0.5469 0.5422 0.5422 0.5333 0.5333 0.4810 0.4030 0.3734 0.3294 0.3294 0.3272 0.1649 0.1649 0.1666 0.1855 0.1803 0.3074 0.2833 0.2609 0.2609 0.2196 0.2288 0.2414 0.2478 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.16264319 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399772.02915826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44187072 PAW double counting = 62177.79428047 -60557.40300821 entropy T*S EENTRO = 0.00237722 eigenvalues EBANDS = -2636.52768319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32316603 eV energy without entropy = -417.32554325 energy(sigma->0) = -417.32395844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7745 total energy-change (2. order) :-0.1223402E-02 (-0.2990597E-05) number of electron 674.0000015 magnetization 0.0190532 augmentation part 200.1689768 magnetization 0.0143655 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.219362 electrons x Angstroem Tr[quadrupol] -14400.986384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001408 eV added-field ion interaction 11.827512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20543E-02 rms(broyden)= 0.20540E-02 rms(prec ) = 0.21063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2966 14.1667 9.9665 3.5498 2.5575 2.5575 2.2335 2.0373 2.0373 1.8066 1.0276 1.0276 1.1291 1.1291 0.9425 0.9425 0.7631 0.5644 0.5644 0.5531 0.5531 0.5569 0.5569 0.0405 0.4826 0.3981 0.3934 0.3727 0.3285 0.3285 0.1651 0.1651 0.1665 0.1855 0.1805 0.3216 0.3067 0.2829 0.2608 0.2608 0.2203 0.2288 0.2413 0.2474 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.47828621 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399772.57519063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44202728 PAW double counting = 62177.97904887 -60557.58752601 entropy T*S EENTRO = 0.00238500 eigenvalues EBANDS = -2633.29893219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32438943 eV energy without entropy = -417.32677444 energy(sigma->0) = -417.32518443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6990 total energy-change (2. order) :-0.6400509E-03 (-0.1531797E-05) number of electron 674.0000015 magnetization 0.0156353 augmentation part 200.1691180 magnetization 0.0117941 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.218305 electrons x Angstroem Tr[quadrupol] -14400.981836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001394 eV added-field ion interaction 11.119201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15503E-02 rms(broyden)= 0.15500E-02 rms(prec ) = 0.18308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0949 9.9187 5.0205 3.7084 2.0405 2.0405 1.5223 1.5223 1.7596 1.7044 1.7044 1.0303 1.0303 0.9880 0.7161 0.7161 0.7270 0.0352 0.6541 0.5114 0.5114 0.5369 0.4663 0.4249 0.4249 0.3732 0.1794 0.1687 0.1665 0.1665 0.3337 0.3337 0.3152 0.3046 0.2828 0.2227 0.2633 0.2290 0.2545 0.2414 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.76998825 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399773.15864567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44219762 PAW double counting = 62177.85951073 -60557.46697895 entropy T*S EENTRO = 0.00239032 eigenvalues EBANDS = -2632.00900382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32502948 eV energy without entropy = -417.32741980 energy(sigma->0) = -417.32582626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6302 total energy-change (2. order) :-0.1171811E-03 (-0.4407680E-06) number of electron 674.0000015 magnetization 0.0038130 augmentation part 200.1689923 magnetization 0.0006623 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.217656 electrons x Angstroem Tr[quadrupol] -14400.995656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001386 eV added-field ion interaction 11.086106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86803E-03 rms(broyden)= 0.86770E-03 rms(prec ) = 0.93895E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1079 10.3245 4.5500 4.5500 2.2563 2.2563 1.5030 1.5030 1.7588 1.7588 1.4515 1.0645 1.0645 1.0515 0.7128 0.7128 0.7341 0.6536 0.0353 0.5697 0.5697 0.4773 0.4773 0.4573 0.4573 0.3715 0.3715 0.3682 0.1686 0.1665 0.1665 0.1794 0.3247 0.3131 0.3005 0.2230 0.2819 0.2641 0.2306 0.2545 0.2412 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.73690160 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399773.47972274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44286482 PAW double counting = 62177.83485094 -60557.44143124 entropy T*S EENTRO = 0.00238413 eigenvalues EBANDS = -2631.65650621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32514667 eV energy without entropy = -417.32753079 energy(sigma->0) = -417.32594137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5805 total energy-change (2. order) :-0.3832085E-03 (-0.4405544E-06) number of electron 674.0000015 magnetization -0.0022882 augmentation part 200.1692279 magnetization -0.0031984 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.217228 electrons x Angstroem Tr[quadrupol] -14401.033417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001380 eV added-field ion interaction 11.712423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48965E-03 rms(broyden)= 0.48909E-03 rms(prec ) = 0.52785E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1159 10.5730 4.5620 4.5620 2.3219 2.3219 1.6514 1.6514 1.7051 1.7051 1.4157 1.4157 0.9910 0.9910 0.8736 0.7144 0.7144 0.7488 0.0336 0.6194 0.5822 0.5057 0.5057 0.4381 0.4381 0.4739 0.3730 0.1806 0.1688 0.1665 0.1663 0.3446 0.2114 0.3216 0.3087 0.3087 0.2943 0.2263 0.2761 0.2643 0.2541 0.2412 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.36322467 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399773.54364849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44201496 PAW double counting = 62177.71994439 -60557.32674305 entropy T*S EENTRO = 0.00238743 eigenvalues EBANDS = -2632.21822183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32552987 eV energy without entropy = -417.32791731 energy(sigma->0) = -417.32632568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5031 total energy-change (2. order) :-0.3075675E-03 (-0.3035855E-06) number of electron 674.0000015 magnetization -0.0001953 augmentation part 200.1692712 magnetization 0.0002265 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.216559 electrons x Angstroem Tr[quadrupol] -14401.072073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001372 eV added-field ion interaction 12.322519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75994E-03 rms(broyden)= 0.75957E-03 rms(prec ) = 0.98205E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1118 10.6208 4.5990 4.5990 2.3177 2.3177 1.7250 1.7250 1.7371 1.7371 1.5646 1.5646 0.9794 0.9794 0.8924 0.7193 0.7193 0.7410 0.0312 0.6045 0.5877 0.5223 0.5223 0.4418 0.4418 0.4868 0.3739 0.1699 0.1657 0.1666 0.1807 0.3440 0.3316 0.3129 0.3129 0.3048 0.2115 0.2839 0.2248 0.2352 0.2644 0.2556 0.2478 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.97332910 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399773.68568779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44183288 PAW double counting = 62177.69500477 -60557.30226886 entropy T*S EENTRO = 0.00238729 eigenvalues EBANDS = -2632.68594687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32583744 eV energy without entropy = -417.32822473 energy(sigma->0) = -417.32663321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3504 total energy-change (2. order) :-0.1278234E-03 (-0.1052642E-06) number of electron 674.0000015 magnetization 0.0008695 augmentation part 200.1692422 magnetization 0.0009392 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.216143 electrons x Angstroem Tr[quadrupol] -14401.107812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001367 eV added-field ion interaction 12.943696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70261E-03 rms(broyden)= 0.70223E-03 rms(prec ) = 0.98717E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1221 10.6096 4.9707 4.9707 2.3371 2.3371 1.6987 1.6987 1.8343 1.8343 1.5735 1.5735 1.0000 1.0000 0.9731 0.7056 0.7056 0.7400 0.0301 0.6317 0.6085 0.6085 0.5081 0.5081 0.4829 0.4326 0.4326 0.3743 0.1683 0.1667 0.1664 0.1804 0.1923 0.3418 0.2133 0.3179 0.3179 0.3137 0.3026 0.2275 0.2785 0.2638 0.2543 0.2460 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.59451105 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399773.77849322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44195093 PAW double counting = 62177.71079745 -60557.31833731 entropy T*S EENTRO = 0.00238866 eigenvalues EBANDS = -2633.21429486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32596526 eV energy without entropy = -417.32835392 energy(sigma->0) = -417.32676148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3518 total energy-change (2. order) :-0.7476703E-04 (-0.8079161E-07) number of electron 674.0000015 magnetization 0.0013731 augmentation part 200.1692040 magnetization 0.0012464 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.215882 electrons x Angstroem Tr[quadrupol] -14401.143537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001363 eV added-field ion interaction 13.572208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54416E-03 rms(broyden)= 0.54368E-03 rms(prec ) = 0.77544E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0955 9.5512 6.0581 3.7390 2.3729 2.3729 1.7543 1.7543 1.5746 0.8379 0.8379 1.0224 1.0224 0.9688 0.9688 0.7339 0.7339 0.7121 0.5826 0.0420 0.4937 0.4937 0.4065 0.1657 0.1657 0.1769 0.1843 0.3743 0.3378 0.3378 0.3460 0.3297 0.3203 0.3056 0.2197 0.2231 0.2802 0.2680 0.2589 0.2432 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.22302607 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399773.87044717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44217227 PAW double counting = 62177.71706560 -60557.32465834 entropy T*S EENTRO = 0.00239020 eigenvalues EBANDS = -2633.75110070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32604003 eV energy without entropy = -417.32843023 energy(sigma->0) = -417.32683676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3490 total energy-change (2. order) :-0.2112354E-04 (-0.7211598E-07) number of electron 674.0000015 magnetization 0.0008444 augmentation part 200.1691991 magnetization 0.0005964 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.215752 electrons x Angstroem Tr[quadrupol] -14401.148561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001362 eV added-field ion interaction 13.564050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12992E-03 rms(broyden)= 0.12784E-03 rms(prec ) = 0.14659E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0991 9.6587 6.2694 3.8430 2.3733 2.3733 1.8103 1.8103 1.3573 1.3573 1.0922 0.8416 0.8416 0.9385 0.9385 0.8065 0.7229 0.7229 0.0428 0.6098 0.5776 0.4826 0.4826 0.1658 0.1658 0.1751 0.1835 0.3852 0.3649 0.3376 0.3376 0.3341 0.2168 0.2233 0.3203 0.3116 0.2928 0.2432 0.2484 0.2574 0.2686 0.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.21486980 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399773.98779713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44235462 PAW double counting = 62177.69679712 -60557.30439330 entropy T*S EENTRO = 0.00238951 eigenvalues EBANDS = -2633.62579382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32606116 eV energy without entropy = -417.32845067 energy(sigma->0) = -417.32685766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2597 total energy-change (2. order) :-0.1818618E-04 (-0.2052204E-07) number of electron 674.0000015 magnetization -0.0002691 augmentation part 200.1692003 magnetization -0.0003240 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.215707 electrons x Angstroem Tr[quadrupol] -14401.182752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001361 eV added-field ion interaction 14.204811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10404E-03 rms(broyden)= 0.10153E-03 rms(prec ) = 0.12683E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1033 9.8093 6.1812 3.9332 2.3993 2.3993 1.8241 1.7921 1.5866 1.5866 1.0596 1.0023 1.0023 0.8328 0.8328 0.8409 0.7264 0.7264 0.0425 0.6393 0.5761 0.5605 0.4980 0.1656 0.1656 0.1745 0.1835 0.3816 0.3816 0.3550 0.3550 0.3419 0.3419 0.3203 0.3080 0.2152 0.2201 0.2864 0.2778 0.2430 0.2493 0.2588 0.2633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.85563180 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399774.02833023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44243125 PAW double counting = 62177.67575737 -60557.28335846 entropy T*S EENTRO = 0.00238974 eigenvalues EBANDS = -2634.22611286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32607934 eV energy without entropy = -417.32846909 energy(sigma->0) = -417.32687592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2644 total energy-change (2. order) :-0.1713917E-04 (-0.1609868E-07) number of electron 674.0000015 magnetization 0.0001714 augmentation part 200.1691996 magnetization 0.0003719 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.215650 electrons x Angstroem Tr[quadrupol] -14401.215499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001360 eV added-field ion interaction 14.844427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93994E-04 rms(broyden)= 0.91215E-04 rms(prec ) = 0.10420E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1150 9.8429 6.5403 3.8974 2.7298 2.2599 2.2599 1.7972 1.5990 1.5990 1.0893 1.0386 1.0386 0.8067 0.8067 0.8461 0.7440 0.7282 0.7282 0.6367 0.5853 0.0425 0.4889 0.4889 0.3780 0.3474 0.3474 0.3556 0.1657 0.1657 0.1743 0.1833 0.1949 0.3353 0.2187 0.3199 0.3136 0.3017 0.2813 0.2711 0.2593 0.2400 0.2518 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.49524893 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399774.04266291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44244118 PAW double counting = 62177.66277977 -60557.27045427 entropy T*S EENTRO = 0.00239041 eigenvalues EBANDS = -2634.85135162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32609648 eV energy without entropy = -417.32848689 energy(sigma->0) = -417.32689328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2411 total energy-change (2. order) :-0.1059316E-04 (-0.1106743E-07) number of electron 674.0000015 magnetization -0.0000840 augmentation part 200.1692052 magnetization -0.0000143 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.215662 electrons x Angstroem Tr[quadrupol] -14401.215307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001361 eV added-field ion interaction 14.845246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69941E-04 rms(broyden)= 0.66160E-04 rms(prec ) = 0.81043E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1196 9.8491 6.5452 3.9021 3.1446 2.2671 2.2671 1.7771 1.7771 1.5512 1.3920 0.8441 0.8441 0.9521 0.9521 0.8407 0.8407 0.7530 0.7530 0.6509 0.0412 0.5910 0.5060 0.5060 0.3961 0.3818 0.3693 0.3453 0.3453 0.1657 0.1657 0.1843 0.1772 0.1742 0.2187 0.3285 0.3206 0.3061 0.2393 0.2441 0.2515 0.2570 0.2911 0.2716 0.2803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.49606716 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399774.05109531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44243987 PAW double counting = 62177.66058201 -60557.26832682 entropy T*S EENTRO = 0.00238980 eigenvalues EBANDS = -2634.84367582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32610707 eV energy without entropy = -417.32849688 energy(sigma->0) = -417.32690368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2318 total energy-change (2. order) :-0.6228162E-05 (-0.6260893E-08) number of electron 674.0000015 magnetization -0.0000840 augmentation part 200.1692052 magnetization -0.0000143 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.215610 electrons x Angstroem Tr[quadrupol] -14401.247914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001360 eV added-field ion interaction 15.484954 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.13577545 Ewald energy TEWEN = 349945.28487872 -Hartree energ DENC = -399774.06137303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44244740 PAW double counting = 62177.65642297 -60557.26417683 entropy T*S EENTRO = 0.00238990 eigenvalues EBANDS = -2635.47311120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32611330 eV energy without entropy = -417.32850320 energy(sigma->0) = -417.32690994 -------------------------------------------------------------------------------------------------------- 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 -74.0195 2 -74.0181 3 -74.0203 4 -74.0159 5 -74.0145 6 -73.9985 7 -74.0163 8 -74.0142 9 -73.9997 10 -74.0148 11 -74.0166 12 -74.0157 13 -73.9991 14 -74.0138 15 -74.0141 16 -73.9984 17 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| 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) -37.67019 E6 (eV) : -19.9033 E8 (eV) : -17.7669 % 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 385537.50475384765.13185************ -206.27661 345.10329 159.09614 Hartree395676.53714395077.96549************ -78.30251 227.19002 187.92695 E(xc) -2991.57864 -2992.32729 -3010.96465 -0.51526 0.44031 -0.18338 Local ************************799161.72482 256.43832 -564.33901 -357.77914 n-local 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-.195E+01 0.191E-04 -.135E-03 0.736E-03 ----------------------------------------------------------------------------------------------- -.139E+02 0.155E+01 0.356E+02 0.298E-12 0.256E-12 0.909E-11 0.139E+02 -.155E+01 -.355E+02 -.581E-04 -.367E-03 -.109E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08667 6.40112 29.04891 -0.007152 0.006788 -0.189484 9.70091 8.80130 29.04886 -0.001545 -0.003435 -0.191727 8.31517 6.40112 29.04893 0.004657 0.006847 -0.187589 6.92917 8.80145 29.04831 -0.002135 0.003879 -0.219818 12.47248 4.00055 29.04910 -0.010184 -0.003193 -0.182533 11.08641 1.60012 29.04833 -0.021334 -0.006093 -0.220459 9.70090 4.00056 29.04836 -0.002273 -0.001716 -0.217782 2.77146 1.60022 29.04904 -0.009448 -0.000541 -0.185619 15.24433 8.80179 29.04844 -0.002718 0.022092 -0.213407 13.85843 6.40126 29.04904 -0.004987 0.014996 -0.183493 12.47267 8.80146 29.04841 0.000155 0.004743 -0.215355 5.54337 6.40123 29.04903 0.001132 0.013160 -0.182434 8.31539 1.60010 29.04835 0.016628 -0.006706 -0.219058 6.92939 4.00059 29.04902 0.009694 -0.000528 -0.183609 5.54349 1.60011 29.04905 0.007790 -0.005873 -0.183675 4.15743 4.00064 29.04873 -0.002970 0.002273 -0.201503 12.47251 7.20062 2.26610 -0.005752 -0.024665 0.161121 11.08702 4.80083 2.26598 0.014070 0.007408 0.154797 9.70094 7.20091 2.26693 0.002620 -0.009173 0.205411 2.77242 4.79992 2.26829 0.045016 -0.042063 0.275604 11.08643 9.60133 2.26602 -0.016894 -0.007029 0.156312 4.15707 2.40114 2.26796 -0.019723 0.043853 0.257032 8.31539 9.60147 2.26580 0.018674 -0.000191 0.144898 1.38726 2.40105 2.26718 0.081625 0.038510 0.215786 8.31517 4.80094 2.26575 0.007240 0.013264 0.144516 6.92944 7.20103 2.26587 0.014601 -0.003303 0.150432 5.54237 4.80011 2.26745 -0.050811 -0.031891 0.234348 4.15740 7.19975 2.26645 -0.001754 -0.072579 0.182180 9.70129 2.39981 2.26592 0.020873 -0.027924 0.150738 8.31532 0.00013 2.26591 0.015960 0.010461 0.151717 6.92805 2.40069 2.26637 -0.059366 0.020387 0.176121 11.08675 0.00021 2.26566 -0.001048 0.013934 0.139224 5.53356 3.19800 4.53598 0.000109 0.004272 0.015479 4.15964 5.58853 4.54187 0.002078 -0.002491 0.023860 2.78465 3.20182 4.55050 0.001009 0.001313 0.019112 12.47315 5.59670 4.52388 0.002976 -0.003756 0.032544 6.93529 0.79632 4.51717 -0.000634 0.005728 0.032739 11.09118 7.99604 4.52139 0.005889 0.006308 0.024705 4.15877 0.79088 4.52139 0.000928 0.008605 0.034398 13.86371 7.99710 4.51622 0.001795 0.000389 0.032985 9.70246 5.59306 4.52481 0.000786 -0.008549 0.023702 8.32167 3.18906 4.51087 -0.003947 -0.001701 0.031869 6.93380 5.60014 4.51752 -0.004793 -0.007175 0.031568 11.09173 3.19299 4.51701 -0.001252 -0.002407 0.035549 8.31555 7.99584 4.52277 -0.007352 0.005613 0.025486 1.38564 0.79725 4.51645 -0.001342 0.003956 0.030359 5.54180 7.99998 4.51390 -0.003184 -0.000621 0.034383 9.70348 0.79448 4.52759 0.001891 0.004756 0.024485 6.95711 3.98597 6.78103 -0.009593 0.012102 0.030664 5.55631 1.56516 6.81360 -0.007427 0.015757 0.003851 4.15922 3.98152 6.88444 0.006184 -0.003692 -0.123060 8.32272 1.58479 6.83386 0.001006 0.004208 -0.008040 5.55886 6.40869 6.81153 -0.005245 -0.023449 0.011679 15.24815 8.79111 6.82696 0.003214 0.007372 -0.017690 13.85098 6.40487 6.82002 0.006816 -0.011954 -0.006488 12.47851 8.78769 6.82420 -0.003519 -0.000320 -0.018923 2.76596 1.56629 6.81638 0.008563 0.015490 0.000934 12.45436 3.99072 6.82034 0.015874 -0.001845 -0.006866 11.08898 1.58732 6.82665 -0.007199 -0.004056 -0.011836 9.70825 3.98794 6.82891 -0.007465 0.003058 -0.013624 9.70500 8.78233 6.82539 -0.004551 0.000949 -0.017131 8.32313 6.39088 6.83754 -0.006910 -0.007794 0.004837 6.93268 8.78813 6.82347 0.001418 -0.002212 -0.019649 11.08669 6.39074 6.82791 -0.001737 -0.000789 -0.017522 7.22424 3.38687 9.60525 0.137709 -0.156421 -0.038947 7.22060 4.89358 9.24800 0.229744 0.325116 -0.466666 5.18252 4.14161 9.38930 -0.268999 0.004909 -0.123102 3.78821 4.91044 9.32079 -0.019111 -0.009249 0.036193 6.77440 4.23141 9.81940 -0.589848 -0.097507 -1.644523 4.21562 4.05392 9.11781 -0.043405 0.001176 0.091122 8.48090 4.46778 11.73598 0.570328 0.534017 0.153923 6.44120 5.71131 12.50226 0.011190 1.049328 -0.205430 7.04827 4.54243 11.92242 -0.052634 -1.644124 2.230377 ----------------------------------------------------------------------------------- total drift: 0.000441 0.000431 0.001823 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9963009339 eV energy without entropy= -454.9986908362 energy(sigma->0) = -454.99709757 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.377 0.217 7.203 7.797 2 0.376 0.217 7.204 7.797 3 0.376 0.217 7.203 7.797 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.204 7.797 6 0.376 0.216 7.206 7.799 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.206 7.798 10 0.376 0.217 7.204 7.797 11 0.376 0.217 7.204 7.797 12 0.376 0.217 7.204 7.797 13 0.376 0.217 7.206 7.798 14 0.376 0.217 7.204 7.797 15 0.376 0.217 7.204 7.797 16 0.377 0.217 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.276 7.198 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.277 7.199 7.842 26 0.367 0.277 7.198 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.202 7.843 29 0.367 0.277 7.197 7.841 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.202 7.844 32 0.367 0.277 7.197 7.841 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.193 7.832 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.366 0.274 7.199 7.839 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.198 7.836 46 0.366 0.273 7.198 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.217 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.149 0.616 0.352 2.118 66 1.149 0.635 0.351 2.136 67 1.133 0.709 0.332 2.173 68 1.167 0.622 0.349 2.137 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.786 71 0.154 0.626 0.000 0.781 72 0.155 0.625 0.000 0.780 73 0.524 0.694 0.119 1.338 -------------------------------------------------- tot 29.45 21.53 462.36 513.35 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): 6954.527 User time (sec): 5379.048 System time (sec): 1575.479 Elapsed time (sec): 6958.617 Maximum memory used (kb): 213340. Average memory used (kb): N/A Minor page faults: 274884 Major page faults: 0 Voluntary context switches: 3262