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 2024.09.24 12:24:19 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.666 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 19 2.78 18 2.78 2 0.416 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.416 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.78 25 2.78 19 2.78 4 0.166 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.78 26 2.78 23 2.78 5 0.916 0.416 1.000- 16 2.77 8 2.77 7 2.77 6 2.77 10 2.77 1 2.77 18 2.78 24 2.78 20 2.78 6 0.916 0.166 1.000- 13 2.77 7 2.77 9 2.77 5 2.77 4 2.77 8 2.77 32 2.78 29 2.78 24 2.79 7 0.666 0.416 1.000- 6 2.77 5 2.77 13 2.77 14 2.77 1 2.77 3 2.77 25 2.78 29 2.78 18 2.78 8 0.166 0.166 1.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.78 22 2.78 9 0.916 0.916 1.000- 13 2.77 6 2.77 11 2.77 12 2.77 4 2.77 10 2.77 32 2.78 30 2.78 28 2.78 10 0.916 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78 20 2.78 11 0.666 0.916 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.78 21 2.78 17 2.78 12 0.166 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78 27 2.78 13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.78 29 2.78 31 2.78 14 0.416 0.416 1.000- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.416 0.166 1.000- 11 2.77 8 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78 22 2.78 16 0.166 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.78 20 2.78 22 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 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 29 2.77 25 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 17 2.77 21 2.77 18 2.77 25 2.77 26 2.77 41 2.77 23 2.77 1 2.78 3 2.78 2 2.78 20 1.000 0.500 0.078- 36 2.76 24 2.77 22 2.77 27 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 2.77 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.78 2 2.78 11 2.78 22 0.249 0.250 0.078- 33 2.77 24 2.77 39 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77 16 2.78 35 2.78 8 2.78 15 2.78 23 0.250 1.000 0.078- 46 2.76 39 2.77 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.78 2 2.78 4 2.78 24 1.000 0.250 0.078- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.77 8 2.78 5 2.78 6 2.79 35 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 26 2.77 29 2.77 31 2.77 27 2.77 3 2.78 14 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 19 2.77 23 2.77 25 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 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78 33 2.78 16 2.78 14 2.78 12 2.78 28 1.000 0.750 0.078- 47 2.76 40 2.76 20 2.77 27 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 48 2.77 24 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77 28 2.77 13 2.78 9 2.78 11 2.78 31 0.499 0.250 0.078- 42 2.76 37 2.77 22 2.77 27 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 1.000 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 4 2.78 9 2.78 33 0.332 0.333 0.156- 35 2.75 34 2.76 49 2.77 22 2.77 39 2.77 27 2.78 37 2.78 43 2.78 31 2.78 42 2.79 50 2.80 51 2.84 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 20 2.78 27 2.78 40 2.78 47 2.78 53 2.79 28 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 2.77 44 2.78 46 2.78 22 2.78 20 2.79 58 2.79 57 2.79 24 2.80 51 2.81 36 0.833 0.583 0.156- 20 2.76 18 2.77 38 2.77 41 2.77 17 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.80 58 2.80 64 2.80 37 0.583 0.083 0.156- 30 2.76 31 2.77 21 2.77 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 45 2.78 41 2.78 61 2.80 56 2.80 64 2.81 39 0.333 0.082 0.156- 21 2.76 23 2.77 45 2.77 22 2.77 38 2.77 46 2.77 33 2.77 35 2.77 37 2.78 50 2.79 57 2.80 61 2.81 40 0.833 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.78 34 2.78 55 2.80 56 2.81 54 2.81 41 0.583 0.582 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 38 2.78 45 2.78 64 2.80 60 2.81 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.76 48 2.76 25 2.76 49 2.77 37 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.78 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.332 0.156- 24 2.76 29 2.76 46 2.76 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.333 0.833 0.156- 19 2.76 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78 41 2.78 63 2.80 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.76 23 2.76 44 2.76 32 2.76 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 32 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.79 54 2.81 63 2.81 48 0.833 0.083 0.156- 42 2.76 47 2.76 32 2.77 40 2.77 37 2.77 46 2.77 44 2.77 30 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.419 0.415 0.233- 66 2.64 60 2.76 42 2.77 52 2.77 33 2.77 62 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 37 2.79 39 2.79 51 2.80 49 2.80 33 2.80 51 0.167 0.415 0.237- 68 2.64 67 2.71 58 2.79 57 2.79 55 2.79 50 2.80 49 2.80 53 2.80 35 2.81 33 2.84 34 2.84 52 0.668 0.165 0.235- 54 2.76 49 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.167 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.79 47 2.79 43 2.79 55 2.80 49 2.80 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.915 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 51 2.79 34 2.79 53 2.80 36 2.80 40 2.80 56 0.667 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 50 2.79 51 2.79 46 2.79 35 2.79 39 2.80 58 2.80 58 0.915 0.415 0.235- 60 2.75 64 2.76 59 2.76 51 2.79 55 2.79 35 2.79 44 2.79 57 2.80 36 2.80 59 0.917 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 2.76 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.417 0.915 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 49 2.77 63 2.77 60 2.77 41 2.81 45 2.81 43 2.82 63 0.167 0.915 0.235- 53 2.75 57 2.75 62 2.77 61 2.77 59 2.77 54 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.665 0.235- 62 2.76 58 2.76 61 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.483 0.355 0.328- 69 0.98 66 1.55 67 2.25 66 0.401 0.513 0.318- 69 0.98 65 1.55 67 2.22 49 2.64 67 0.252 0.436 0.323- 70 1.00 68 1.59 66 2.22 65 2.25 51 2.71 68 0.087 0.521 0.320- 70 0.98 67 1.59 51 2.64 69 0.396 0.441 0.336- 65 0.98 66 0.98 70 0.167 0.429 0.315- 68 0.98 67 1.00 71 0.538 0.462 0.404- 72 0.286 0.593 0.428- 73 0.407 0.467 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 : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666145050 0.666378920 0.999909660 0.416198460 0.916326980 0.999888310 0.416195570 0.666389840 0.999901070 0.166161790 0.916392170 0.999849430 0.916186270 0.416340710 0.999972600 0.916156630 0.166375520 0.999894280 0.666211140 0.416333220 0.999874110 0.166176600 0.166389110 0.999987370 0.916117290 0.916419380 0.999851050 0.916135300 0.666372010 0.999923610 0.666176190 0.916349750 0.999871790 0.166146820 0.666391680 0.999892040 0.666240900 0.166308700 0.999885670 0.416206380 0.416319410 0.999889820 0.416190660 0.166317740 0.999959030 0.166160810 0.416326430 0.999965010 0.749560040 0.749591660 0.078141210 0.749591230 0.499670190 0.078148220 0.499581150 0.749631090 0.078177470 0.999705560 0.499564750 0.078295260 0.499527160 0.999623630 0.078148630 0.249493810 0.249803840 0.078335270 0.249605780 0.999696270 0.078124770 0.999763120 0.249823180 0.078272390 0.499577810 0.499645040 0.078077950 0.249557890 0.749695760 0.078076000 0.249506910 0.499600130 0.078171270 0.999587480 0.749530020 0.078102550 0.749638420 0.249635090 0.078135400 0.749524230 0.999713670 0.078127250 0.499372310 0.249709900 0.078149710 0.999514080 0.999803130 0.078083090 0.332081300 0.332842870 0.156315010 0.083601130 0.581924070 0.156435710 0.084003510 0.333251130 0.156953420 0.833100590 0.582574710 0.155910980 0.583495300 0.082685850 0.155689290 0.583500600 0.832501730 0.155808050 0.333399150 0.082111440 0.155864080 0.833468580 0.832714800 0.155593520 0.583449700 0.582186740 0.155891050 0.584020040 0.331851430 0.155402990 0.333303430 0.583060540 0.155555920 0.833790840 0.332233210 0.155680100 0.333108230 0.832605810 0.155796100 0.083027180 0.082858760 0.155679120 0.082693830 0.833122340 0.155446700 0.833368890 0.082549970 0.155985250 0.418958960 0.415014430 0.233395940 0.418846210 0.162939610 0.234774270 0.166617630 0.414861860 0.237196210 0.667573660 0.164825900 0.235372940 0.166931390 0.667541690 0.234431620 0.916921830 0.915515200 0.235124740 0.915054030 0.667041350 0.234867250 0.667256990 0.915104990 0.235072770 0.167319770 0.163094580 0.234967580 0.914947880 0.415468530 0.235058520 0.916985950 0.165128490 0.235179050 0.667504550 0.415147150 0.235154930 0.417415770 0.914579640 0.235129350 0.417405240 0.665592580 0.235388890 0.167102640 0.915202520 0.235009850 0.666627240 0.665423900 0.235208500 0.482602390 0.354979430 0.328282440 0.401238530 0.512839300 0.317537690 0.251834900 0.435592010 0.322798920 0.086716630 0.520903100 0.320422730 0.396068500 0.440926710 0.335654430 0.167483190 0.429058670 0.314561130 0.538326750 0.461983910 0.404017470 0.286356630 0.592793530 0.427756710 0.406741790 0.467216040 0.410328900 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 11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552 length of vectors 11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 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) 0.66614505 0.66637892 0.99990966 0.41619846 0.91632698 0.99988831 0.41619557 0.66638984 0.99990107 0.16616179 0.91639217 0.99984943 0.91618627 0.41634071 0.99997260 0.91615663 0.16637552 0.99989428 0.66621114 0.41633322 0.99987411 0.16617660 0.16638911 0.99998737 0.91611729 0.91641938 0.99985105 0.91613530 0.66637201 0.99992361 0.66617619 0.91634975 0.99987179 0.16614682 0.66639168 0.99989204 0.66624090 0.16630870 0.99988567 0.41620638 0.41631941 0.99988982 0.41619066 0.16631774 0.99995903 0.16616081 0.41632643 0.99996501 0.74956004 0.74959166 0.07814121 0.74959123 0.49967019 0.07814822 0.49958115 0.74963109 0.07817747 0.99970556 0.49956475 0.07829526 0.49952716 0.99962363 0.07814863 0.24949381 0.24980384 0.07833527 0.24960578 0.99969627 0.07812477 0.99976312 0.24982318 0.07827239 0.49957781 0.49964504 0.07807795 0.24955789 0.74969576 0.07807600 0.24950691 0.49960013 0.07817127 0.99958748 0.74953002 0.07810255 0.74963842 0.24963509 0.07813540 0.74952423 0.99971367 0.07812725 0.49937231 0.24970990 0.07814971 0.99951408 0.99980313 0.07808309 0.33208130 0.33284287 0.15631501 0.08360113 0.58192407 0.15643571 0.08400351 0.33325113 0.15695342 0.83310059 0.58257471 0.15591098 0.58349530 0.08268585 0.15568929 0.58350060 0.83250173 0.15580805 0.33339915 0.08211144 0.15586408 0.83346858 0.83271480 0.15559352 0.58344970 0.58218674 0.15589105 0.58402004 0.33185143 0.15540299 0.33330343 0.58306054 0.15555592 0.83379084 0.33223321 0.15568010 0.33310823 0.83260581 0.15579610 0.08302718 0.08285876 0.15567912 0.08269383 0.83312234 0.15544670 0.83336889 0.08254997 0.15598525 0.41895896 0.41501443 0.23339594 0.41884621 0.16293961 0.23477427 0.16661763 0.41486186 0.23719621 0.66757366 0.16482590 0.23537294 0.16693139 0.66754169 0.23443162 0.91692183 0.91551520 0.23512474 0.91505403 0.66704135 0.23486725 0.66725699 0.91510499 0.23507277 0.16731977 0.16309458 0.23496758 0.91494788 0.41546853 0.23505852 0.91698595 0.16512849 0.23517905 0.66750455 0.41514715 0.23515493 0.41741577 0.91457964 0.23512935 0.41740524 0.66559258 0.23538889 0.16710264 0.91520252 0.23500985 0.66662724 0.66542390 0.23520850 0.48260239 0.35497943 0.32828244 0.40123853 0.51283930 0.31753769 0.25183490 0.43559201 0.32279892 0.08671663 0.52090310 0.32042273 0.39606850 0.44092671 0.33565443 0.16748319 0.42905867 0.31456113 0.53832675 0.46198391 0.40401747 0.28635663 0.59279353 0.42775671 0.40674179 0.46721604 0.41032890 position of ions in cartesian coordinates (Angst): 11.07952171 6.39826186 29.04978553 9.69396343 8.79814741 29.04916526 8.30841737 6.39836671 29.04953597 6.92219327 8.79877334 29.04803570 12.46562939 3.99751074 29.05161408 11.07963125 1.59746071 29.04933870 9.69413862 3.99743882 29.04875271 2.76475304 1.59759120 29.05204319 15.23702569 8.79903459 29.04808276 13.85110029 6.39819552 29.05019081 12.46556774 8.79836604 29.04868531 5.53616209 6.39838438 29.04927362 8.30847015 1.59681914 29.04908856 6.92228430 3.99730622 29.04920913 5.53623827 1.59690594 29.05121984 4.15009300 3.99737363 29.05139358 12.46562101 7.19723207 2.27019048 11.08053965 4.79760182 2.27039414 9.69434865 7.19761065 2.27124392 13.85294770 4.79658944 2.27466600 11.07957120 9.59792328 2.27040605 4.15088799 2.39850082 2.27582839 8.30912055 9.59862074 2.26971286 12.46915597 2.39868651 2.27400158 8.30852646 4.79736034 2.26835262 6.92272428 7.19823159 2.26829597 5.53576646 4.79692914 2.27106380 15.23730852 7.19664023 2.26906731 9.69500578 2.39688056 2.27002169 13.85176283 9.59878780 2.26978491 6.92074517 2.39759885 2.27043743 16.62387120 9.59964676 2.26850195 5.52684994 3.19580313 4.54132778 4.15274432 5.58736550 4.54483440 2.77869947 3.19972306 4.55987513 12.46597663 5.59361264 4.52958973 6.92751888 0.79391125 4.52314910 11.08414444 7.99329617 4.52659937 4.15154367 0.78839603 4.52822718 13.85669557 7.99534197 4.52036676 9.69597150 5.58988753 4.52901072 8.31457354 3.18628379 4.51483140 6.92746870 5.59827735 4.51927438 11.08587379 3.18994946 4.52288211 8.30864625 7.99429550 4.52625219 1.37983743 0.79557145 4.52285364 5.53519021 7.99925498 4.51610128 9.69708912 0.79260659 4.53174746 6.94556779 3.98477641 6.78071457 5.54695359 1.56447070 6.82075838 4.14703895 3.98331150 6.89112157 8.31502650 1.58258198 6.83815118 5.55123557 6.40942624 6.81080357 15.24093327 8.79035308 6.83094038 13.84282281 6.40462221 6.82345967 12.47065019 8.78641443 6.82943052 2.75916419 1.56595865 6.82637450 12.44706460 3.98913647 6.82901653 11.08191299 1.58548731 6.83251821 9.70190360 3.98605073 6.83181747 9.69777333 8.78137026 6.83107431 8.31740928 6.39071179 6.83861457 6.92602961 8.78735087 6.82760254 11.07957359 6.38909220 6.83337381 7.31837511 3.40834813 9.53739608 7.29139043 4.92404552 9.22523520 5.20675084 4.18235281 9.37808661 3.84901886 5.00147039 9.30905256 6.83542698 4.23357412 9.75157016 4.23533463 4.11962270 9.13875896 8.52935950 4.43575561 11.73768123 6.46092857 5.69172902 12.42736337 7.09949426 4.48599210 11.92104349 -------------------------------------------------------------------------------------------------------- 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 4751 (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) : 0.4220971E+04 (-0.2538597E+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 263, dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem Tr[quadrupol] -14402.810313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010577 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64161042 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400488.15158457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19399777 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00250351 eigenvalues EBANDS = 2458.47969563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.97108099 eV energy without entropy = 4220.97358450 energy(sigma->0) = 4220.97191549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4326650E+04 (-0.3927450E+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 263, dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem Tr[quadrupol] -14402.810313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010577 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64161042 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400488.15158457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19399777 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00309316 eigenvalues EBANDS = -1868.17633017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.67934813 eV energy without entropy = -105.68244129 energy(sigma->0) = -105.68037918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3207876E+03 (-0.3004011E+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 263, dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem Tr[quadrupol] -14402.810313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010577 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64161042 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400488.15158457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19399777 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00956546 eigenvalues EBANDS = -2188.97036807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.46691374 eV energy without entropy = -426.47647920 energy(sigma->0) = -426.47010222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8473402E+01 (-0.8315371E+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 263, dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem Tr[quadrupol] -14402.810313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010577 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64161042 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400488.15158457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19399777 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01589746 eigenvalues EBANDS = -2197.45010228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.94031595 eV energy without entropy = -434.95621341 energy(sigma->0) = -434.94561510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2895864E+00 (-0.2888669E+00) number of electron 674.0000011 magnetization 69.8828373 augmentation part 188.3732751 magnetization 53.6110258 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem Tr[quadrupol] -14402.810313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10082E+02 rms(broyden)= 0.10082E+02 rms(prec ) = 0.10155E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64161042 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400488.15158457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19399777 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01596030 eigenvalues EBANDS = -2197.73975149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.22990231 eV energy without entropy = -435.24586261 energy(sigma->0) = -435.23522241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9705 total energy-change (2. order) : 0.4576254E+02 (-0.1070775E+02) number of electron 674.0000012 magnetization 67.0917917 augmentation part 199.4927915 magnetization 51.4636060 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.907149 electrons x Angstroem Tr[quadrupol] -14389.723231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024075 eV added-field ion interaction 38.005233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73268E+01 rms(broyden)= 0.73262E+01 rms(prec ) = 0.78856E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8933 0.8933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.63334606 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399636.01070056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.28729395 PAW double counting = 52173.54918109 -50465.71902827 entropy T*S EENTRO = 0.01273646 eigenvalues EBANDS = -2957.17813291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.46736264 eV energy without entropy = -389.48009910 energy(sigma->0) = -389.47160812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11484 total energy-change (2. order) :-0.4520786E+03 (-0.4828427E+02) number of electron 674.0000011 magnetization 65.5322191 augmentation part 180.6431995 magnetization 45.1475386 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -6.851574 electrons x Angstroem Tr[quadrupol] -14389.486413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.373358 eV added-field ion interaction -471.031065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15442E+02 rms(broyden)= 0.15442E+02 rms(prec ) = 0.20835E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5987 1.0545 0.1429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 881.24776413 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400481.76690129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.85129598 PAW double counting = 56056.42611140 -54381.18225266 entropy T*S EENTRO = 0.00290274 eigenvalues EBANDS = -2014.08286171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.54599986 eV energy without entropy = -841.54890260 energy(sigma->0) = -841.54696744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9992 total energy-change (2. order) : 0.3437383E+03 (-0.1203446E+02) number of electron 674.0000012 magnetization 62.6850826 augmentation part 195.6010616 magnetization 50.3527971 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 2.308833 electrons x Angstroem Tr[quadrupol] -14403.934288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.155951 eV added-field ion interaction 117.395198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92239E+01 rms(broyden)= 0.92236E+01 rms(prec ) = 0.10351E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6267 1.3943 0.3296 0.1562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1470.89143436 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400193.99998695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.57538154 PAW double counting = 58054.28225492 -56404.10986806 entropy T*S EENTRO = -0.01005212 eigenvalues EBANDS = -2522.39477826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.80767302 eV energy without entropy = -497.79762090 energy(sigma->0) = -497.80432231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) : 0.7992466E+02 (-0.6737503E+01) number of electron 674.0000012 magnetization 60.1579108 augmentation part 200.4184121 magnetization 49.0502454 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.257156 electrons x Angstroem Tr[quadrupol] -14379.149973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001935 eV added-field ion interaction -14.609882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58053E+01 rms(broyden)= 0.58052E+01 rms(prec ) = 0.77103E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7069 1.6689 0.6682 0.3706 0.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.04037081 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399560.20276376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14936608 PAW double counting = 60836.43546151 -59216.35641914 entropy T*S EENTRO = -0.02111343 eigenvalues EBANDS = -2918.88585560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88301199 eV energy without entropy = -417.86189856 energy(sigma->0) = -417.87597418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10390 total energy-change (2. order) : 0.1832382E+02 (-0.4351183E+01) number of electron 674.0000012 magnetization 58.4021430 augmentation part 199.1630962 magnetization 43.3144220 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.859673 electrons x Angstroem Tr[quadrupol] -14410.852206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.239241 eV added-field ion interaction -128.338918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49427E+01 rms(broyden)= 0.49422E+01 rms(prec ) = 0.69844E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6677 1.8105 0.1243 0.5456 0.5456 0.3125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1225.07402829 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400321.69245098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91500051 PAW double counting = 61283.29932808 -59655.35589108 entropy T*S EENTRO = 0.00433022 eigenvalues EBANDS = -2033.76148070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.55919411 eV energy without entropy = -399.56352433 energy(sigma->0) = -399.56063752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) : 0.2025278E+02 (-0.2149756E+01) number of electron 674.0000012 magnetization 56.9901613 augmentation part 199.4483784 magnetization 38.8378424 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.439990 electrons x Angstroem Tr[quadrupol] -14424.561073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.060663 eV added-field ion interaction -51.735980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38176E+01 rms(broyden)= 0.38173E+01 rms(prec ) = 0.45415E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6509 2.0665 0.6107 0.4248 0.4248 0.1247 0.2537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.85554530 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400533.50097730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.11930006 PAW double counting = 61948.29438176 -60322.89075866 entropy T*S EENTRO = -0.00093751 eigenvalues EBANDS = -1878.14091326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.30641807 eV energy without entropy = -379.30548056 energy(sigma->0) = -379.30610557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10007 total energy-change (2. order) : 0.7294079E+01 (-0.7478759E+00) number of electron 674.0000012 magnetization 55.7730229 augmentation part 200.5863853 magnetization 39.1727555 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.617193 electrons x Angstroem Tr[quadrupol] -14415.375078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011144 eV added-field ion interaction -27.698910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23077E+01 rms(broyden)= 0.23069E+01 rms(prec ) = 0.28047E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6369 2.0917 0.5004 0.5004 0.4879 0.4879 0.1245 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.94213379 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400314.73327640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55456868 PAW double counting = 62592.67666694 -60975.22524209 entropy T*S EENTRO = -0.00117747 eigenvalues EBANDS = -2103.18395368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.01233868 eV energy without entropy = -372.01116121 energy(sigma->0) = -372.01194619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10171 total energy-change (2. order) :-0.1292296E+01 (-0.3511117E+00) number of electron 674.0000012 magnetization 54.9927789 augmentation part 200.8595268 magnetization 38.9104730 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.010254 electrons x Angstroem Tr[quadrupol] -14408.062835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.368420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17427E+01 rms(broyden)= 0.17427E+01 rms(prec ) = 0.20356E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6166 2.0810 0.5942 0.5942 0.4735 0.4735 0.1246 0.3463 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28376476 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400144.69583058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.54199297 PAW double counting = 62561.73829462 -60945.22479885 entropy T*S EENTRO = -0.00853278 eigenvalues EBANDS = -2298.89746675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.30463506 eV energy without entropy = -373.29610228 energy(sigma->0) = -373.30179080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10183 total energy-change (2. order) :-0.9308988E+00 (-0.1353237E+00) number of electron 674.0000012 magnetization 52.9418315 augmentation part 200.9279608 magnetization 37.1828908 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.193001 electrons x Angstroem Tr[quadrupol] -14404.057998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001090 eV added-field ion interaction 6.358300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12788E+01 rms(broyden)= 0.12788E+01 rms(prec ) = 0.13731E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6552 2.0508 0.9168 0.9168 0.4954 0.4954 0.4289 0.1246 0.2660 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.00939740 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400063.61066922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.94839121 PAW double counting = 62517.73843164 -60900.98077553 entropy T*S EENTRO = -0.01349218 eigenvalues EBANDS = -2386.28475877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.23553390 eV energy without entropy = -374.22204172 energy(sigma->0) = -374.23103650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10545 total energy-change (2. order) :-0.6644765E+01 (-0.1777154E+00) number of electron 674.0000012 magnetization 50.6477610 augmentation part 201.1477118 magnetization 34.9055999 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.574152 electrons x Angstroem Tr[quadrupol] -14396.147838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009644 eV added-field ion interaction 18.915075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13256E+01 rms(broyden)= 0.13255E+01 rms(prec ) = 0.15209E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6616 2.0097 1.1156 1.1156 0.5279 0.5279 0.3676 0.3676 0.1246 0.2470 0.2130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.55761816 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399907.20313161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.46326411 PAW double counting = 62472.82870309 -60855.52648251 entropy T*S EENTRO = -0.00707552 eigenvalues EBANDS = -2557.95113620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88029894 eV energy without entropy = -380.87322341 energy(sigma->0) = -380.87794043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10729 total energy-change (2. order) :-0.4666958E+01 (-0.1790446E+00) number of electron 674.0000012 magnetization 48.1308260 augmentation part 200.9988436 magnetization 33.0688841 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.982032 electrons x Angstroem Tr[quadrupol] -14393.372320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028213 eV added-field ion interaction 55.792564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12423E+01 rms(broyden)= 0.12423E+01 rms(prec ) = 0.14691E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6733 1.6622 1.6622 1.0918 0.6048 0.6048 0.5019 0.1246 0.3609 0.3325 0.2621 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.41653836 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399846.94902770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.99550683 PAW double counting = 62454.83143570 -60835.96177938 entropy T*S EENTRO = -0.01360939 eigenvalues EBANDS = -2658.82426280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.54725683 eV energy without entropy = -385.53364744 energy(sigma->0) = -385.54272037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10972 total energy-change (2. order) :-0.4967987E+01 (-0.1752953E+00) number of electron 674.0000012 magnetization 47.6242145 augmentation part 201.1610407 magnetization 33.7139737 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.178053 electrons x Angstroem Tr[quadrupol] -14393.425503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.040601 eV added-field ion interaction 80.988654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13439E+01 rms(broyden)= 0.13423E+01 rms(prec ) = 0.14567E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6515 1.8064 1.8064 0.7175 0.7175 0.6351 0.6351 0.3562 0.3562 0.1246 0.2522 0.2207 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1434.60024101 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399850.30385814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.97653557 PAW double counting = 62434.63610678 -60813.88669860 entropy T*S EENTRO = 0.00015207 eigenvalues EBANDS = -2684.49566442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.51524417 eV energy without entropy = -390.51539624 energy(sigma->0) = -390.51529486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10051 total energy-change (2. order) : 0.2051718E+01 (-0.2165252E-01) number of electron 674.0000012 magnetization 45.3567885 augmentation part 200.5313878 magnetization 30.9532949 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.106586 electrons x Angstroem Tr[quadrupol] -14395.082289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035824 eV added-field ion interaction 82.678733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68865E+00 rms(broyden)= 0.68675E+00 rms(prec ) = 0.70341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6494 1.9565 1.9565 0.7494 0.7494 0.6227 0.6227 0.3676 0.3676 0.1246 0.2869 0.2221 0.2221 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.29509642 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399885.10491800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.28764803 PAW double counting = 62425.67309296 -60804.79316673 entropy T*S EENTRO = -0.00802152 eigenvalues EBANDS = -2650.77119864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.46352592 eV energy without entropy = -388.45550440 energy(sigma->0) = -388.46085208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11397 total energy-change (2. order) :-0.5786463E+01 (-0.6132197E-01) number of electron 674.0000012 magnetization 42.0571873 augmentation part 201.1275536 magnetization 28.8238880 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 1.288766 electrons x Angstroem Tr[quadrupol] -14392.722209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048590 eV added-field ion interaction 100.135491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12653E+01 rms(broyden)= 0.12638E+01 rms(prec ) = 0.13828E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6763 2.0618 2.0618 0.8674 0.7264 0.7264 0.5871 0.5871 0.4769 0.3479 0.1246 0.2888 0.2307 0.1906 0.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1453.73908812 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399828.67563782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.50482799 PAW double counting = 62435.44720762 -60814.44570415 entropy T*S EENTRO = -0.00726729 eigenvalues EBANDS = -2726.77044497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.24998893 eV energy without entropy = -394.24272165 energy(sigma->0) = -394.24756650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11878 total energy-change (2. order) :-0.7565202E+00 (-0.8183769E-01) number of electron 674.0000012 magnetization 38.4519467 augmentation part 200.9562228 magnetization 25.8541172 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.295040 electrons x Angstroem Tr[quadrupol] -14391.693259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.049065 eV added-field ion interaction 92.895164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10344E+01 rms(broyden)= 0.10343E+01 rms(prec ) = 0.11264E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7133 2.3415 2.3415 0.9273 0.9273 0.7664 0.5929 0.5929 0.4467 0.4467 0.1246 0.2879 0.2879 0.2113 0.2113 0.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1446.49828703 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399822.92645338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.89628369 PAW double counting = 62443.11636256 -60822.56423380 entropy T*S EENTRO = -0.01085563 eigenvalues EBANDS = -2724.97384118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.00650916 eV energy without entropy = -394.99565353 energy(sigma->0) = -395.00289061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12525 total energy-change (2. order) :-0.4043750E+01 (-0.1181696E+00) number of electron 674.0000012 magnetization 36.0883997 augmentation part 200.6052405 magnetization 24.4467856 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.260458 electrons x Angstroem Tr[quadrupol] -14391.239003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.046479 eV added-field ion interaction 79.132319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71561E+00 rms(broyden)= 0.71464E+00 rms(prec ) = 0.77880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7115 2.4489 2.4489 1.0182 1.0182 0.5890 0.5890 0.6006 0.6006 0.3724 0.3390 0.3390 0.1246 0.2796 0.2221 0.1970 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.73802688 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399829.05049475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.89879348 PAW double counting = 62358.65197177 -60737.41548410 entropy T*S EENTRO = -0.01265422 eigenvalues EBANDS = -2706.81835931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.05025869 eV energy without entropy = -399.03760447 energy(sigma->0) = -399.04604061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11767 total energy-change (2. order) :-0.3518574E+01 (-0.5400329E-01) number of electron 674.0000012 magnetization 31.8279768 augmentation part 200.4522326 magnetization 21.0206395 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.200159 electrons x Angstroem Tr[quadrupol] -14391.497078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042139 eV added-field ion interaction 71.765892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62579E+00 rms(broyden)= 0.62564E+00 rms(prec ) = 0.68790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7731 3.4240 2.2848 1.2359 1.2359 0.6301 0.6301 0.6071 0.6071 0.4499 0.4499 0.1246 0.3312 0.2952 0.2308 0.2063 0.2063 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.37594050 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399841.40497936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.06342476 PAW double counting = 62294.98632775 -60673.16783309 entropy T*S EENTRO = -0.01490770 eigenvalues EBANDS = -2688.36474740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.56883300 eV energy without entropy = -402.55392529 energy(sigma->0) = -402.56386376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12844 total energy-change (2. order) :-0.4217792E+01 (-0.1304006E+00) number of electron 674.0000012 magnetization 29.6060265 augmentation part 200.1602778 magnetization 20.4142653 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.057718 electrons x Angstroem Tr[quadrupol] -14392.415957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032730 eV added-field ion interaction 56.936708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55886E+00 rms(broyden)= 0.55851E+00 rms(prec ) = 0.62092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7697 3.8583 2.2556 1.2667 1.2667 0.6357 0.6357 0.5149 0.5149 0.4861 0.4861 0.3743 0.1246 0.3272 0.2960 0.2283 0.1975 0.1928 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.55616554 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399868.78298976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.76825201 PAW double counting = 62205.87840469 -60583.38542059 entropy T*S EENTRO = -0.01708246 eigenvalues EBANDS = -2647.76189634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.78662536 eV energy without entropy = -406.76954290 energy(sigma->0) = -406.78093121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11559 total energy-change (2. order) :-0.2014451E+01 (-0.3316861E-01) number of electron 674.0000012 magnetization 27.7414269 augmentation part 200.0736384 magnetization 19.4786984 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.964128 electrons x Angstroem Tr[quadrupol] -14393.116680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027194 eV added-field ion interaction 49.022158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52000E+00 rms(broyden)= 0.51995E+00 rms(prec ) = 0.57764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7630 3.9504 2.2896 1.2957 1.2957 0.5895 0.5895 0.5977 0.5977 0.5247 0.5247 0.3587 0.3587 0.1246 0.2968 0.2968 0.2109 0.2030 0.2030 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.64715133 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399884.01359461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.06271506 PAW double counting = 62167.58352604 -60544.95800371 entropy T*S EENTRO = -0.02171971 eigenvalues EBANDS = -2625.05909239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.80107643 eV energy without entropy = -408.77935672 energy(sigma->0) = -408.79383653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11332 total energy-change (2. order) :-0.1164419E+01 (-0.2109206E-01) number of electron 674.0000012 magnetization 26.0698833 augmentation part 200.0270122 magnetization 18.6487534 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.928984 electrons x Angstroem Tr[quadrupol] -14395.801173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025248 eV added-field ion interaction 80.496060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45184E+00 rms(broyden)= 0.45183E+00 rms(prec ) = 0.47038E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7639 3.9809 2.3130 1.3237 1.3237 0.6844 0.6844 0.6148 0.6148 0.5373 0.5373 0.3877 0.3877 0.3596 0.1246 0.2979 0.2979 0.2225 0.1948 0.1948 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1434.12299967 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399902.31865485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.04937050 PAW double counting = 62124.14988707 -60501.42022101 entropy T*S EENTRO = -0.02717231 eigenvalues EBANDS = -2638.47964608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.96549545 eV energy without entropy = -409.93832314 energy(sigma->0) = -409.95643801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11319 total energy-change (2. order) :-0.1078473E+01 (-0.1339577E-01) number of electron 674.0000012 magnetization 25.6526120 augmentation part 200.0003638 magnetization 19.1020490 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.853356 electrons x Angstroem Tr[quadrupol] -14397.065852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021304 eV added-field ion interaction 86.673470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48206E+00 rms(broyden)= 0.48206E+00 rms(prec ) = 0.51500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7325 3.9788 2.3033 1.3162 1.3162 0.6773 0.6773 0.6123 0.6123 0.5487 0.5487 0.3819 0.3819 0.1246 0.3502 0.2968 0.2968 0.2219 0.1953 0.1953 0.1950 0.1523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.30435353 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399913.30260375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.11186446 PAW double counting = 62093.72636639 -60471.02430220 entropy T*S EENTRO = -0.02895043 eigenvalues EBANDS = -2633.78863830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.04396875 eV energy without entropy = -411.01501832 energy(sigma->0) = -411.03431861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10564 total energy-change (2. order) :-0.1032473E+00 (-0.1494363E-02) number of electron 674.0000012 magnetization 27.2284624 augmentation part 199.9968879 magnetization 20.9045693 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.848229 electrons x Angstroem Tr[quadrupol] -14397.558992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021049 eV added-field ion interaction 93.745116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48596E+00 rms(broyden)= 0.48596E+00 rms(prec ) = 0.52026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8076 4.1942 2.1991 1.7782 1.2675 1.2675 0.7871 0.7871 0.6639 0.6639 0.6173 0.6173 0.4233 0.4233 0.3537 0.1246 0.2977 0.2977 0.2220 0.1968 0.1968 0.1973 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1447.37625499 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399915.87032706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03634980 PAW double counting = 62086.62665746 -60463.92587081 entropy T*S EENTRO = -0.02872847 eigenvalues EBANDS = -2638.31949356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.14721609 eV energy without entropy = -411.11848763 energy(sigma->0) = -411.13763994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11823 total energy-change (2. order) : 0.6788785E+00 (-0.6921267E-02) number of electron 674.0000012 magnetization 30.3941194 augmentation part 200.0266689 magnetization 23.1225499 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.953247 electrons x Angstroem Tr[quadrupol] -14397.513447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026584 eV added-field ion interaction 111.039837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45112E+00 rms(broyden)= 0.45112E+00 rms(prec ) = 0.46369E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8901 4.6167 3.5949 2.0658 1.1620 1.1620 0.9930 0.9930 0.7277 0.7277 0.6001 0.6001 0.4319 0.4319 0.3875 0.1246 0.3019 0.3019 0.2676 0.2197 0.1968 0.1968 0.1939 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1464.66544094 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399906.66351852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63283143 PAW double counting = 62117.66582219 -60495.09129705 entropy T*S EENTRO = -0.02810721 eigenvalues EBANDS = -2664.60745095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.46833761 eV energy without entropy = -410.44023041 energy(sigma->0) = -410.45896855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13651 total energy-change (2. order) : 0.9017445E+00 (-0.2278367E-01) number of electron 674.0000012 magnetization 34.1760011 augmentation part 200.0834356 magnetization 25.1821660 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 1.094549 electrons x Angstroem Tr[quadrupol] -14396.500356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035049 eV added-field ion interaction 130.765192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45727E+00 rms(broyden)= 0.45726E+00 rms(prec ) = 0.47391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9862 5.7570 4.9762 2.1267 1.3004 1.3004 0.9781 0.9781 0.6856 0.6856 0.5948 0.5948 0.5511 0.4258 0.4258 0.1246 0.3197 0.3051 0.3051 0.2526 0.2211 0.1962 0.1962 0.1942 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1484.38233097 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399881.60433155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.49997628 PAW double counting = 62186.53483459 -60564.47311959 entropy T*S EENTRO = -0.01448072 eigenvalues EBANDS = -2708.84974468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56659316 eV energy without entropy = -409.55211243 energy(sigma->0) = -409.56176625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13095 total energy-change (2. order) : 0.6538208E+00 (-0.1387106E-01) number of electron 674.0000012 magnetization 28.0065039 augmentation part 200.0862430 magnetization 17.8655227 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 1.190141 electrons x Angstroem Tr[quadrupol] -14395.588252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.041438 eV added-field ion interaction 145.736406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56974E+00 rms(broyden)= 0.56974E+00 rms(prec ) = 0.58657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8744 5.8788 2.0791 1.5671 1.5671 1.2271 1.2271 0.9639 0.9639 0.7090 0.7090 0.6005 0.6005 0.6205 0.4238 0.4238 0.1246 0.3366 0.3017 0.3017 0.2521 0.2205 0.1963 0.1963 0.1941 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1499.34715532 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399865.65595823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.38533107 PAW double counting = 62214.82653954 -60592.84824943 entropy T*S EENTRO = -0.00716073 eigenvalues EBANDS = -2739.91837140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.91277231 eV energy without entropy = -408.90561158 energy(sigma->0) = -408.91038540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14082 total energy-change (2. order) :-0.1642288E+01 (-0.3723943E-01) number of electron 674.0000012 magnetization 16.5733077 augmentation part 200.0575177 magnetization 8.4503325 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 1.011073 electrons x Angstroem Tr[quadrupol] -14397.073754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029907 eV added-field ion interaction 123.808965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52602E+00 rms(broyden)= 0.52602E+00 rms(prec ) = 0.56488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0461 9.2954 2.1323 2.1323 2.1766 1.4231 1.4231 0.8944 0.8944 0.6930 0.6930 0.7100 0.5924 0.5924 0.4325 0.4325 0.3655 0.3655 0.1246 0.2976 0.2976 0.2489 0.2202 0.1964 0.1964 0.1941 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1477.43124555 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399891.30894589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.74152166 PAW double counting = 62158.16111546 -60536.09938714 entropy T*S EENTRO = -0.02201971 eigenvalues EBANDS = -2692.41653163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.55506015 eV energy without entropy = -410.53304044 energy(sigma->0) = -410.54772025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16307 total energy-change (2. order) :-0.2237834E+01 (-0.1589103E+00) number of electron 674.0000012 magnetization 9.7979133 augmentation part 199.9388971 magnetization 6.7246232 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.583374 electrons x Angstroem Tr[quadrupol] -14400.519056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009956 eV added-field ion interaction 67.954796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63599E+00 rms(broyden)= 0.63595E+00 rms(prec ) = 0.65380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1591 12.3388 2.4523 2.4523 2.1976 1.4510 1.4510 0.9279 0.9279 0.6981 0.6981 0.5916 0.5916 0.6207 0.4377 0.4377 0.4285 0.3786 0.1246 0.2985 0.2985 0.2627 0.2480 0.2204 0.1964 0.1964 0.1941 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.59702743 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399960.03807901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.03229479 PAW double counting = 61989.24756270 -60366.40272908 entropy T*S EENTRO = -0.00595083 eigenvalues EBANDS = -2569.18096136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.79289381 eV energy without entropy = -412.78694298 energy(sigma->0) = -412.79091020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14912 total energy-change (2. order) :-0.1814121E+01 (-0.3908692E-01) number of electron 674.0000012 magnetization 6.0887829 augmentation part 199.8897178 magnetization 4.5141438 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.215612 electrons x Angstroem Tr[quadrupol] -14402.589462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001360 eV added-field ion interaction 14.822862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48697E+00 rms(broyden)= 0.48696E+00 rms(prec ) = 0.50294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1812 13.8251 2.4963 2.4963 2.1776 1.4475 1.4475 0.9417 0.9417 0.7007 0.7007 0.5918 0.5918 0.5318 0.5318 0.4276 0.4276 0.3771 0.1246 0.2969 0.2969 0.2484 0.2484 0.1964 0.1964 0.1941 0.2247 0.2167 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.47368930 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400002.04361249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.48727159 PAW double counting = 61924.89343073 -60301.72044648 entropy T*S EENTRO = 0.01337751 eigenvalues EBANDS = -2474.66866602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.60701432 eV energy without entropy = -414.62039183 energy(sigma->0) = -414.61147349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12750 total energy-change (2. order) :-0.7023899E+00 (-0.1101970E-01) number of electron 674.0000012 magnetization 5.7908179 augmentation part 199.8961965 magnetization 4.7273259 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.057015 electrons x Angstroem Tr[quadrupol] -14404.341282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 2.558765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36097E+00 rms(broyden)= 0.36096E+00 rms(prec ) = 0.37161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1651 14.1825 2.4901 2.4901 2.1353 1.4580 1.4580 0.9455 0.9455 0.7002 0.7002 0.5905 0.5905 0.5923 0.4575 0.4575 0.3469 0.3469 0.3983 0.3735 0.1246 0.2968 0.2968 0.2495 0.2202 0.1964 0.1964 0.1941 0.1743 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.21085701 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400024.85872954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.83551142 PAW double counting = 61912.12261157 -60289.05548649 entropy T*S EENTRO = 0.01007152 eigenvalues EBANDS = -2439.53218130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30940425 eV energy without entropy = -415.31947577 energy(sigma->0) = -415.31276142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10427 total energy-change (2. order) :-0.2131634E+00 (-0.1113474E-02) number of electron 674.0000012 magnetization 5.9812249 augmentation part 199.9178369 magnetization 4.9992777 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.036165 electrons x Angstroem Tr[quadrupol] -14404.601649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 1.191418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32776E+00 rms(broyden)= 0.32776E+00 rms(prec ) = 0.33879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2374 15.8143 2.6075 2.6075 1.9015 1.6910 1.6910 1.0608 1.0608 0.7252 0.7252 0.6477 0.6477 0.5854 0.5854 0.6568 0.4379 0.4379 0.4566 0.3601 0.1246 0.2995 0.2995 0.2996 0.2487 0.2203 0.1964 0.1964 0.1941 0.1741 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.84356763 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400025.82351155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54764456 PAW double counting = 61929.91518145 -60307.19080216 entropy T*S EENTRO = 0.00874603 eigenvalues EBANDS = -2436.78133519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52256767 eV energy without entropy = -415.53131370 energy(sigma->0) = -415.52548302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12145 total energy-change (2. order) :-0.4831250E+00 (-0.4470207E-02) number of electron 674.0000012 magnetization 5.0443920 augmentation part 199.9970283 magnetization 4.0748095 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.003524 electrons x Angstroem Tr[quadrupol] -14405.210732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.221249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27920E+00 rms(broyden)= 0.27920E+00 rms(prec ) = 0.29006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2954 17.8281 2.6546 2.6546 2.0333 2.0333 1.5044 1.1650 1.1650 0.7185 0.7185 0.7117 0.7117 0.5900 0.5900 0.5576 0.5576 0.4266 0.4266 0.3768 0.1246 0.3347 0.3008 0.3008 0.2743 0.2484 0.2203 0.1964 0.1964 0.1941 0.1741 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87343629 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400015.24659688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81934852 PAW double counting = 61982.29357995 -60360.51927059 entropy T*S EENTRO = 0.00789743 eigenvalues EBANDS = -2445.19202890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00569264 eV energy without entropy = -416.01359007 energy(sigma->0) = -416.00832512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12014 total energy-change (2. order) :-0.3413264E+00 (-0.3794158E-02) number of electron 674.0000012 magnetization 4.1688653 augmentation part 200.0407636 magnetization 3.3669496 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.012480 electrons x Angstroem Tr[quadrupol] -14405.760629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.932450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24515E+00 rms(broyden)= 0.24515E+00 rms(prec ) = 0.27619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3068 18.9193 2.5909 2.5909 2.1220 2.1220 1.4541 1.2076 1.2076 0.8117 0.8117 0.6985 0.6985 0.5930 0.5930 0.5470 0.5470 0.4211 0.4211 0.4026 0.3739 0.1246 0.3275 0.2960 0.2960 0.2485 0.2440 0.2203 0.1964 0.1964 0.1941 0.1741 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.58463319 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400007.53108141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32747889 PAW double counting = 62011.49588214 -60390.23443814 entropy T*S EENTRO = 0.00644975 eigenvalues EBANDS = -2452.95388503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34701905 eV energy without entropy = -416.35346880 energy(sigma->0) = -416.34916897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10709 total energy-change (2. order) :-0.4950811E-01 (-0.1277038E-02) number of electron 674.0000012 magnetization 3.3017058 augmentation part 200.0583083 magnetization 2.6490850 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.014854 electrons x Angstroem Tr[quadrupol] -14405.855391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 1.154121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21378E+00 rms(broyden)= 0.21378E+00 rms(prec ) = 0.24696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3266 20.1301 2.4582 2.4582 2.2421 2.2421 1.4131 1.3179 1.3179 0.9155 0.9155 0.7041 0.7041 0.5971 0.5971 0.5293 0.5052 0.5052 0.4594 0.4594 0.3789 0.3477 0.1246 0.2984 0.2984 0.2714 0.2479 0.2203 0.1964 0.1964 0.1941 0.1741 0.1890 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.80630233 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -400000.09034658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.18831626 PAW double counting = 62016.68073502 -60395.57461962 entropy T*S EENTRO = 0.00608551 eigenvalues EBANDS = -2460.37094165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39652717 eV energy without entropy = -416.40261267 energy(sigma->0) = -416.39855567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10764 total energy-change (2. order) :-0.6704780E-01 (-0.1182518E-02) number of electron 674.0000012 magnetization 2.6411592 augmentation part 200.0892441 magnetization 2.1330364 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.022192 electrons x Angstroem Tr[quadrupol] -14405.619886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.724299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16529E+00 rms(broyden)= 0.16529E+00 rms(prec ) = 0.18645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 20.8984 2.3774 2.3774 2.3250 2.3250 1.4283 1.4283 1.4118 0.9513 0.9513 0.7055 0.7055 0.5983 0.5983 0.6075 0.5256 0.5256 0.4458 0.4458 0.3813 0.3813 0.1246 0.3048 0.3048 0.2970 0.2629 0.2485 0.2203 0.1964 0.1964 0.1941 0.1742 0.1673 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.37647245 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399984.58250770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97357533 PAW double counting = 62021.30302343 -60400.40285478 entropy T*S EENTRO = 0.00448366 eigenvalues EBANDS = -2476.09370891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46357497 eV energy without entropy = -416.46805863 energy(sigma->0) = -416.46506952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10860 total energy-change (2. order) :-0.1344625E+00 (-0.1030456E-02) number of electron 674.0000012 magnetization 2.4782397 augmentation part 200.1247914 magnetization 2.1112367 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.045469 electrons x Angstroem Tr[quadrupol] -14405.117796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction 3.532848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12645E+00 rms(broyden)= 0.12645E+00 rms(prec ) = 0.13953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3237 21.1262 2.3719 2.3719 2.3067 2.3067 1.5415 1.5415 1.4173 0.9741 0.9741 0.7068 0.7068 0.6180 0.6180 0.5903 0.5903 0.5663 0.5663 0.4303 0.4303 0.1246 0.3583 0.3583 0.3175 0.2963 0.2963 0.2580 0.2477 0.2203 0.1964 0.1964 0.1941 0.1741 0.1674 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.18497545 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399962.90042148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67960813 PAW double counting = 62021.30509560 -60400.57667394 entropy T*S EENTRO = 0.00380718 eigenvalues EBANDS = -2499.25236993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59803745 eV energy without entropy = -416.60184463 energy(sigma->0) = -416.59930651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10623 total energy-change (2. order) :-0.1225545E+00 (-0.5565160E-03) number of electron 674.0000012 magnetization 2.1163417 augmentation part 200.1484833 magnetization 1.7900738 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.083952 electrons x Angstroem Tr[quadrupol] -14404.543778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000206 eV added-field ion interaction 6.272490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12435E+00 rms(broyden)= 0.12435E+00 rms(prec ) = 0.14525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 21.4421 2.5138 2.5138 2.2771 2.2771 1.6103 1.6103 1.4024 1.0514 1.0514 0.7038 0.7038 0.7464 0.7464 0.5998 0.5998 0.5868 0.5868 0.4358 0.4358 0.3924 0.3924 0.1246 0.3333 0.2994 0.2994 0.2839 0.2512 0.2466 0.2203 0.1964 0.1964 0.1941 0.1741 0.1674 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.92447106 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399944.50137638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46838665 PAW double counting = 62019.83193865 -60399.14519036 entropy T*S EENTRO = 0.00345731 eigenvalues EBANDS = -2520.26022045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72059196 eV energy without entropy = -416.72404928 energy(sigma->0) = -416.72174440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11799 total energy-change (2. order) :-0.8180730E-01 (-0.1120372E-02) number of electron 674.0000012 magnetization 1.6158932 augmentation part 200.1732663 magnetization 1.3582115 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.162036 electrons x Angstroem Tr[quadrupol] -14403.492268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000768 eV added-field ion interaction 11.623090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10635E+00 rms(broyden)= 0.10635E+00 rms(prec ) = 0.12917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3394 21.9327 2.9629 2.9629 2.2724 2.2724 1.4252 1.4252 1.2625 1.1660 1.1660 0.8992 0.8992 0.7026 0.7026 0.5996 0.5996 0.5706 0.5706 0.4471 0.4471 0.4203 0.4121 0.1246 0.3507 0.3011 0.3011 0.2951 0.2629 0.2482 0.2203 0.2378 0.1964 0.1964 0.1941 0.1741 0.1674 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.27450940 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399914.04391919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24772366 PAW double counting = 62024.48945235 -60403.89984742 entropy T*S EENTRO = 0.00281409 eigenvalues EBANDS = -2555.83107370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80239927 eV energy without entropy = -416.80521336 energy(sigma->0) = -416.80333730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11889 total energy-change (2. order) :-0.7746613E-01 (-0.1070386E-02) number of electron 674.0000012 magnetization 1.2182143 augmentation part 200.1966329 magnetization 1.0481938 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.240287 electrons x Angstroem Tr[quadrupol] -14402.256782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001689 eV added-field ion interaction 15.085392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76982E-01 rms(broyden)= 0.76980E-01 rms(prec ) = 0.90620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 22.3397 3.6932 2.7209 2.2881 2.2881 1.6443 1.4749 1.2245 1.2245 1.0631 0.9279 0.9279 0.7031 0.7031 0.6008 0.6008 0.5847 0.5847 0.5311 0.4416 0.4416 0.3849 0.3849 0.1246 0.3130 0.3130 0.2917 0.2917 0.2527 0.2473 0.2203 0.1964 0.1964 0.1941 0.1896 0.1741 0.1690 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.73589091 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399882.94594910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02392337 PAW double counting = 62030.62275908 -60410.14594204 entropy T*S EENTRO = 0.00267169 eigenvalues EBANDS = -2590.13116086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87986539 eV energy without entropy = -416.88253708 energy(sigma->0) = -416.88075596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11142 total energy-change (2. order) :-0.1050001E+00 (-0.5551345E-03) number of electron 674.0000012 magnetization 0.7925345 augmentation part 200.2099216 magnetization 0.6892029 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.296925 electrons x Angstroem Tr[quadrupol] -14401.211382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002579 eV added-field ion interaction 15.983399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56215E-01 rms(broyden)= 0.56213E-01 rms(prec ) = 0.62450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 22.7239 4.3610 2.2996 2.2996 2.3301 2.3301 1.3122 1.3122 1.1895 1.1895 0.8955 0.8955 0.7039 0.7039 0.7082 0.6010 0.6010 0.6014 0.6014 0.4434 0.4434 0.4091 0.4091 0.1246 0.3295 0.3295 0.2966 0.2966 0.2745 0.2498 0.2450 0.2203 0.1964 0.1964 0.1941 0.1741 0.1702 0.1676 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.63300759 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399861.20700406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82166479 PAW double counting = 62033.95983851 -60413.53656305 entropy T*S EENTRO = 0.00167678 eigenvalues EBANDS = -2612.61542764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98486553 eV energy without entropy = -416.98654231 energy(sigma->0) = -416.98542446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.1101119E+00 (-0.5389478E-03) number of electron 674.0000012 magnetization 0.5512816 augmentation part 200.2149447 magnetization 0.5180302 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.356740 electrons x Angstroem Tr[quadrupol] -14399.701620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003723 eV added-field ion interaction 11.752568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46111E-01 rms(broyden)= 0.46110E-01 rms(prec ) = 0.50011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3627 22.9493 4.7682 2.3055 2.3055 2.3872 2.3872 1.5438 1.1506 1.1506 1.0987 1.0987 0.8351 0.8351 0.7032 0.7032 0.5997 0.5997 0.5667 0.5667 0.5209 0.5209 0.4479 0.4479 0.3884 0.3508 0.1246 0.3001 0.3001 0.3034 0.2696 0.2496 0.2447 0.2203 0.1964 0.1964 0.1941 0.1741 0.1698 0.1671 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.40103282 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399837.88920625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61992684 PAW double counting = 62034.00227718 -60413.54955518 entropy T*S EENTRO = 0.00194573 eigenvalues EBANDS = -2631.63934013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09497743 eV energy without entropy = -417.09692316 energy(sigma->0) = -417.09562600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11111 total energy-change (2. order) :-0.3960609E-01 (-0.3793438E-03) number of electron 674.0000012 magnetization 0.3306221 augmentation part 200.2136015 magnetization 0.3227604 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.381403 electrons x Angstroem Tr[quadrupol] -14398.598486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004256 eV added-field ion interaction 6.875262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51500E-01 rms(broyden)= 0.51499E-01 rms(prec ) = 0.59417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 23.1771 5.0585 2.7242 2.3054 2.3054 2.0955 2.0955 1.2668 1.2668 1.1573 1.1573 0.8457 0.8457 0.7023 0.7023 0.6006 0.6006 0.6671 0.5810 0.5810 0.5310 0.4421 0.4421 0.3757 0.3757 0.1246 0.3135 0.3135 0.2973 0.2973 0.2680 0.2494 0.2446 0.2203 0.1964 0.1964 0.1941 0.1741 0.1698 0.1671 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.52319424 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399823.44906753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53422351 PAW double counting = 62036.80004692 -60416.33428732 entropy T*S EENTRO = 0.00200050 eigenvalues EBANDS = -2641.16863539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13458351 eV energy without entropy = -417.13658401 energy(sigma->0) = -417.13525034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11634 total energy-change (2. order) :-0.3908752E-01 (-0.4883657E-03) number of electron 674.0000012 magnetization 0.1451370 augmentation part 200.2099867 magnetization 0.1487781 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.388790 electrons x Angstroem Tr[quadrupol] -14397.843553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004422 eV added-field ion interaction 7.008430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54817E-01 rms(broyden)= 0.54816E-01 rms(prec ) = 0.66864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3964 23.4039 5.6341 2.7521 2.4074 2.4074 2.3004 2.3004 1.2944 1.2944 1.1921 1.1921 0.8706 0.8706 0.7028 0.7028 0.6012 0.6012 0.6665 0.6665 0.5912 0.5912 0.4425 0.4425 0.4036 0.4036 0.1246 0.3396 0.3159 0.2985 0.2985 0.2954 0.2641 0.2203 0.2492 0.2438 0.1964 0.1964 0.1941 0.1741 0.1697 0.1671 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.65619538 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399812.08127567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46370040 PAW double counting = 62041.54101073 -60421.08547578 entropy T*S EENTRO = 0.00186024 eigenvalues EBANDS = -2652.62762789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17367104 eV energy without entropy = -417.17553128 energy(sigma->0) = -417.17429112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11271 total energy-change (2. order) :-0.4306718E-01 (-0.2977106E-03) number of electron 674.0000012 magnetization 0.0348987 augmentation part 200.2034257 magnetization 0.0557978 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.385784 electrons x Angstroem Tr[quadrupol] -14397.617507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004354 eV added-field ion interaction 8.105288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38618E-01 rms(broyden)= 0.38618E-01 rms(prec ) = 0.44321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4131 23.5509 6.6053 2.8414 2.8414 2.2957 2.2957 2.1970 1.4715 1.2043 1.2043 1.1144 0.8801 0.8801 0.7029 0.7029 0.7827 0.7827 0.6010 0.6010 0.5885 0.5885 0.5019 0.4437 0.4437 0.3853 0.3853 0.1246 0.3356 0.3078 0.2985 0.2985 0.2735 0.2536 0.2489 0.2442 0.2203 0.1964 0.1964 0.1941 0.1741 0.1697 0.1671 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.75312146 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399808.95402952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42010052 PAW double counting = 62040.99180481 -60420.50538351 entropy T*S EENTRO = 0.00191428 eigenvalues EBANDS = -2656.88220779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21673821 eV energy without entropy = -417.21865249 energy(sigma->0) = -417.21737630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11633 total energy-change (2. order) :-0.7207520E-01 (-0.3415625E-03) number of electron 674.0000012 magnetization 0.0748021 augmentation part 200.1968733 magnetization 0.1097091 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.370979 electrons x Angstroem Tr[quadrupol] -14398.283337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004026 eV added-field ion interaction 24.397180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26013E-01 rms(broyden)= 0.26012E-01 rms(prec ) = 0.28455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4175 23.5289 7.1432 2.9380 2.9380 2.2943 2.2943 1.8708 1.8708 1.2184 1.2184 1.2088 0.8965 0.8965 0.8799 0.8799 0.7027 0.7027 0.6009 0.6009 0.5822 0.5822 0.5978 0.4431 0.4431 0.4082 0.4082 0.1246 0.3592 0.3330 0.3046 0.2987 0.2987 0.2722 0.2203 0.2526 0.2480 0.2431 0.1964 0.1964 0.1941 0.1741 0.1697 0.1671 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.04534108 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399808.74253120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35784681 PAW double counting = 62036.88449388 -60416.34690350 entropy T*S EENTRO = 0.00209293 eigenvalues EBANDS = -2673.44709497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28881341 eV energy without entropy = -417.29090635 energy(sigma->0) = -417.28951106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11523 total energy-change (2. order) :-0.4528406E-01 (-0.2633812E-03) number of electron 674.0000012 magnetization 0.0512139 augmentation part 200.1937802 magnetization 0.0754122 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.358523 electrons x Angstroem Tr[quadrupol] -14397.896823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003760 eV added-field ion interaction 16.090101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19857E-01 rms(broyden)= 0.19857E-01 rms(prec ) = 0.22305E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 23.5260 7.0385 2.6691 2.2519 2.2519 2.1304 2.1304 1.2485 1.2485 0.8527 0.8527 0.9236 0.7136 0.7136 0.7071 0.7071 0.6110 0.5862 0.5862 0.4937 0.0848 0.4288 0.3833 0.3833 0.3223 0.3223 0.3140 0.3040 0.2007 0.2007 0.1939 0.1672 0.1675 0.1696 0.1740 0.2704 0.2340 0.2506 0.2489 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.73852830 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399810.39075810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32330297 PAW double counting = 62035.67079567 -60415.12718256 entropy T*S EENTRO = 0.00198015 eigenvalues EBANDS = -2663.50870544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33409747 eV energy without entropy = -417.33607762 energy(sigma->0) = -417.33475752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12061 total energy-change (2. order) :-0.3144328E-01 (-0.2886294E-03) number of electron 674.0000012 magnetization 0.1371819 augmentation part 200.1833635 magnetization 0.1589314 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.305703 electrons x Angstroem Tr[quadrupol] -14398.671502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002734 eV added-field ion interaction 23.752757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24138E-01 rms(broyden)= 0.24135E-01 rms(prec ) = 0.32671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4320 23.3404 7.8613 2.2405 2.2405 2.5168 2.3120 2.3120 1.2775 1.2775 0.9215 0.7657 0.7657 0.7331 0.7331 0.7585 0.7585 0.6903 0.6361 0.5645 0.5645 0.4719 0.0806 0.3896 0.3896 0.3494 0.1951 0.1951 0.1673 0.1674 0.1696 0.1749 0.1940 0.3163 0.3163 0.3161 0.2979 0.2698 0.2390 0.2422 0.2505 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.40221077 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399819.80033234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33191825 PAW double counting = 62030.86754938 -60410.28068735 entropy T*S EENTRO = 0.00197345 eigenvalues EBANDS = -2661.84611446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36554076 eV energy without entropy = -417.36751420 energy(sigma->0) = -417.36619857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11205 total energy-change (2. order) :-0.2806928E-01 (-0.1063617E-03) number of electron 674.0000012 magnetization 0.1066169 augmentation part 200.1790666 magnetization 0.1052214 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.290605 electrons x Angstroem Tr[quadrupol] -14398.896004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002471 eV added-field ion interaction 26.914875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21429E-01 rms(broyden)= 0.21428E-01 rms(prec ) = 0.29255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4387 23.4079 8.6129 2.2425 2.2425 2.5862 2.3663 2.3663 1.2777 1.2777 0.8109 0.8109 0.9166 0.9166 0.7095 0.7095 0.7258 0.6341 0.6341 0.6244 0.6244 0.5037 0.0833 0.4598 0.3994 0.3606 0.3606 0.1673 0.1673 0.1697 0.1747 0.1961 0.1961 0.1939 0.3300 0.3109 0.3109 0.2980 0.2687 0.2349 0.2424 0.2502 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.56459183 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399821.94876395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31439136 PAW double counting = 62030.65593783 -60410.05960474 entropy T*S EENTRO = 0.00194185 eigenvalues EBANDS = -2662.88004576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39361004 eV energy without entropy = -417.39555188 energy(sigma->0) = -417.39425732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11007 total energy-change (2. order) :-0.3019219E-01 (-0.6084738E-04) number of electron 674.0000012 magnetization -0.0223016 augmentation part 200.1771701 magnetization -0.0252673 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.280417 electrons x Angstroem Tr[quadrupol] -14399.005775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002300 eV added-field ion interaction 27.644664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15220E-01 rms(broyden)= 0.15220E-01 rms(prec ) = 0.20002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 23.6558 9.7654 2.7119 2.5329 2.5329 2.2285 2.2285 1.3287 1.3287 1.1357 1.1357 0.7971 0.7971 0.7123 0.7123 0.7510 0.6851 0.6851 0.6082 0.6082 0.5318 0.4537 0.0830 0.4027 0.3710 0.3710 0.3373 0.3183 0.3183 0.3012 0.1962 0.1962 0.1939 0.1672 0.1675 0.1697 0.1743 0.2718 0.2360 0.2564 0.2417 0.2507 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.29455069 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399823.60028166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28800570 PAW double counting = 62030.09210551 -60409.49016303 entropy T*S EENTRO = 0.00201116 eigenvalues EBANDS = -2661.96797215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42380223 eV energy without entropy = -417.42581339 energy(sigma->0) = -417.42447261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12003 total energy-change (2. order) :-0.5754355E-01 (-0.1220264E-03) number of electron 674.0000012 magnetization -0.0463138 augmentation part 200.1763168 magnetization -0.0379441 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.259103 electrons x Angstroem Tr[quadrupol] -14399.119664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001964 eV added-field ion interaction 26.316517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94780E-02 rms(broyden)= 0.94772E-02 rms(prec ) = 0.11372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 23.7182 10.4532 2.8817 2.5953 2.5953 2.2300 2.2300 1.4061 1.4061 1.1579 1.1579 0.7889 0.7889 0.7410 0.7410 0.6796 0.6796 0.6669 0.6669 0.5907 0.5385 0.5385 0.4944 0.0838 0.3983 0.3663 0.3663 0.3288 0.3157 0.3157 0.3001 0.1965 0.1965 0.1939 0.1738 0.1671 0.1677 0.1697 0.2707 0.2324 0.2419 0.2541 0.2478 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.96674095 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399827.22386913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23563491 PAW double counting = 62028.57558651 -60407.97240248 entropy T*S EENTRO = 0.00204857 eigenvalues EBANDS = -2657.02302667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48134578 eV energy without entropy = -417.48339435 energy(sigma->0) = -417.48202864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10333 total energy-change (2. order) :-0.1830724E-01 (-0.1995131E-04) number of electron 674.0000012 magnetization 0.0707526 augmentation part 200.1761209 magnetization 0.0823317 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.247367 electrons x Angstroem Tr[quadrupol] -14399.165404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001790 eV added-field ion interaction 25.124490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10168E-01 rms(broyden)= 0.10168E-01 rms(prec ) = 0.13282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 21.2126 10.2237 2.4353 2.4353 2.3027 1.7901 1.7901 1.3161 1.1752 1.1752 0.8044 0.8044 0.7815 0.7169 0.7169 0.5884 0.5884 0.5623 0.5150 0.5150 0.4420 0.0978 0.3962 0.3846 0.3551 0.3202 0.3142 0.2963 0.1908 0.1640 0.1739 0.1703 0.1674 0.1672 0.2700 0.2337 0.2439 0.2439 0.2499 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.77488792 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399829.40116371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21928470 PAW double counting = 62028.51276304 -60407.91618825 entropy T*S EENTRO = 0.00209774 eigenvalues EBANDS = -2653.64927600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49965302 eV energy without entropy = -417.50175076 energy(sigma->0) = -417.50035227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11057 total energy-change (2. order) :-0.6588225E-02 (-0.2770643E-04) number of electron 674.0000012 magnetization 0.0127495 augmentation part 200.1750898 magnetization 0.0012286 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.239307 electrons x Angstroem Tr[quadrupol] -14399.197992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001675 eV added-field ion interaction 23.591877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77031E-02 rms(broyden)= 0.77026E-02 rms(prec ) = 0.10226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 21.1184 10.6159 2.6154 2.6154 1.8660 1.8660 2.0668 1.3377 1.2104 1.2104 0.8018 0.8018 0.8166 0.7834 0.5911 0.5911 0.6711 0.5828 0.5417 0.5417 0.5222 0.4419 0.0994 0.3891 0.3655 0.3421 0.3209 0.1906 0.1655 0.1694 0.1694 0.1706 0.1672 0.3032 0.2935 0.2700 0.2319 0.2431 0.2503 0.2451 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.24238965 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399832.24117678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21712803 PAW double counting = 62030.58045445 -60409.99928568 entropy T*S EENTRO = 0.00206858 eigenvalues EBANDS = -2649.26576106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50624125 eV energy without entropy = -417.50830983 energy(sigma->0) = -417.50693077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9759 total energy-change (2. order) :-0.6551611E-02 (-0.8917436E-05) number of electron 674.0000012 magnetization -0.0644834 augmentation part 200.1754031 magnetization -0.0638312 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.228153 electrons x Angstroem Tr[quadrupol] -14399.348678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001523 eV added-field ion interaction 23.172961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44006E-02 rms(broyden)= 0.44001E-02 rms(prec ) = 0.50379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4361 21.0873 10.7662 2.7326 2.7326 2.0028 2.0028 2.0601 1.4470 1.2319 1.2319 0.9731 0.8076 0.8076 0.7885 0.6344 0.6344 0.6868 0.6868 0.5270 0.5270 0.5251 0.4552 0.0928 0.4175 0.3721 0.3558 0.1654 0.1689 0.1689 0.1705 0.1673 0.1910 0.3241 0.2236 0.3139 0.2962 0.2866 0.2696 0.2431 0.2437 0.2478 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.82362587 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399834.87797199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21211551 PAW double counting = 62030.08916581 -60409.51354522 entropy T*S EENTRO = 0.00206101 eigenvalues EBANDS = -2646.20618540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51279286 eV energy without entropy = -417.51485387 energy(sigma->0) = -417.51347986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9667 total energy-change (2. order) :-0.3743920E-02 (-0.1026695E-04) number of electron 674.0000012 magnetization -0.0435072 augmentation part 200.1755595 magnetization -0.0276355 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.217527 electrons x Angstroem Tr[quadrupol] -14399.470617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001384 eV added-field ion interaction 22.742782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48130E-02 rms(broyden)= 0.48127E-02 rms(prec ) = 0.50321E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4290 21.0848 11.1596 2.7430 2.7430 1.8995 1.8995 1.9106 1.5814 1.3202 1.3202 0.9804 0.9804 0.7721 0.7721 0.8160 0.7649 0.6483 0.6483 0.5758 0.5155 0.5155 0.4897 0.4527 0.0845 0.3824 0.3679 0.3278 0.3278 0.1631 0.1707 0.1685 0.1685 0.1671 0.1904 0.2160 0.3040 0.2960 0.2703 0.2618 0.2421 0.2497 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.39358488 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399837.04188787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20762545 PAW double counting = 62028.96608723 -60408.38942749 entropy T*S EENTRO = 0.00210998 eigenvalues EBANDS = -2643.61257052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51653678 eV energy without entropy = -417.51864676 energy(sigma->0) = -417.51724011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8048 total energy-change (2. order) :-0.9605106E-03 (-0.3811153E-05) number of electron 674.0000012 magnetization -0.0063614 augmentation part 200.1748249 magnetization 0.0056579 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.212749 electrons x Angstroem Tr[quadrupol] -14399.508470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001324 eV added-field ion interaction 22.243217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30591E-02 rms(broyden)= 0.30589E-02 rms(prec ) = 0.32357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4430 21.3303 11.4529 2.8887 2.7020 2.1045 2.1045 1.7862 1.7862 1.2606 1.2606 1.3458 1.0544 0.8036 0.8036 0.8233 0.7472 0.6366 0.6366 0.5996 0.5511 0.5511 0.4901 0.4645 0.4548 0.0855 0.3891 0.3674 0.3340 0.3257 0.3043 0.2928 0.1648 0.1707 0.1681 0.1681 0.1672 0.2154 0.1899 0.2703 0.2567 0.2417 0.2465 0.2465 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.89408030 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399838.29602870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20708067 PAW double counting = 62028.67524148 -60408.09687776 entropy T*S EENTRO = 0.00208636 eigenvalues EBANDS = -2641.86102119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51749729 eV energy without entropy = -417.51958365 energy(sigma->0) = -417.51819274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7406 total energy-change (2. order) :-0.3132494E-03 (-0.2622570E-05) number of electron 674.0000012 magnetization -0.0051783 augmentation part 200.1739429 magnetization -0.0009393 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.210215 electrons x Angstroem Tr[quadrupol] -14399.529700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001293 eV added-field ion interaction 21.978215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19255E-02 rms(broyden)= 0.19253E-02 rms(prec ) = 0.21985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1276 10.8373 7.6944 3.2007 2.2383 2.2383 1.6152 1.6152 1.3996 1.3996 0.9654 0.9654 0.8015 0.8015 0.6395 0.6395 0.7441 0.5075 0.5075 0.5663 0.5199 0.0802 0.4217 0.3979 0.3694 0.1893 0.1709 0.1670 0.1691 0.1679 0.3512 0.3169 0.3169 0.3051 0.2895 0.2704 0.2351 0.2421 0.2485 0.2485 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.62910935 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399839.17793977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20836293 PAW double counting = 62028.57762800 -60407.99577610 entropy T*S EENTRO = 0.00205423 eigenvalues EBANDS = -2640.71919074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51781054 eV energy without entropy = -417.51986477 energy(sigma->0) = -417.51849528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7140 total energy-change (2. order) :-0.5829369E-03 (-0.1832050E-05) number of electron 674.0000012 magnetization -0.0087999 augmentation part 200.1738113 magnetization -0.0052980 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.208034 electrons x Angstroem Tr[quadrupol] -14399.536595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001266 eV added-field ion interaction 21.750237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13652E-02 rms(broyden)= 0.13650E-02 rms(prec ) = 0.15514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 10.7986 7.7589 3.5617 2.3823 2.3823 1.5589 1.5589 1.4052 1.4052 1.0510 1.0510 0.8673 0.6627 0.6627 0.7616 0.7616 0.5093 0.5093 0.5743 0.5743 0.5256 0.0829 0.4061 0.3939 0.3699 0.1893 0.1708 0.1670 0.1691 0.1678 0.3241 0.2964 0.2964 0.3085 0.3036 0.2705 0.2337 0.2421 0.2484 0.2484 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.40115820 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399839.60255696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20759738 PAW double counting = 62028.32269766 -60407.73858809 entropy T*S EENTRO = 0.00207157 eigenvalues EBANDS = -2640.06871479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51839348 eV energy without entropy = -417.52046504 energy(sigma->0) = -417.51908400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6268 total energy-change (2. order) :-0.2141973E-03 (-0.7526761E-06) number of electron 674.0000012 magnetization -0.0116871 augmentation part 200.1738049 magnetization -0.0080190 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.206723 electrons x Angstroem Tr[quadrupol] -14399.508323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001250 eV added-field ion interaction 20.996408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14852E-02 rms(broyden)= 0.14850E-02 rms(prec ) = 0.17718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1398 10.9037 8.0752 3.7678 2.3798 2.3798 1.5229 1.5229 1.4288 1.4288 1.3034 0.9826 0.9826 0.6660 0.6660 0.7653 0.7653 0.6532 0.6532 0.5004 0.5004 0.5260 0.4541 0.0817 0.3992 0.3693 0.3454 0.1898 0.1715 0.1671 0.1671 0.1693 0.3106 0.3106 0.2266 0.3055 0.2986 0.2419 0.2477 0.2477 0.2498 0.2737 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.64734510 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399839.83919752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20689130 PAW double counting = 62028.20582527 -60407.62135057 entropy T*S EENTRO = 0.00206618 eigenvalues EBANDS = -2639.07812899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51860767 eV energy without entropy = -417.52067385 energy(sigma->0) = -417.51929640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5724 total energy-change (2. order) :-0.1414317E-03 (-0.5600584E-06) number of electron 674.0000012 magnetization -0.0025005 augmentation part 200.1738413 magnetization 0.0012285 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.205148 electrons x Angstroem Tr[quadrupol] -14399.514007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001231 eV added-field ion interaction 20.836421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16736E-02 rms(broyden)= 0.16735E-02 rms(prec ) = 0.21931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1461 10.9709 8.1201 4.0766 2.3617 2.3617 1.5898 1.5898 1.5861 1.4261 1.4261 0.9401 0.9401 0.7775 0.7775 0.7727 0.6539 0.6539 0.5794 0.5794 0.5821 0.5821 0.5296 0.0766 0.3995 0.3995 0.3662 0.1898 0.1714 0.1691 0.1671 0.1671 0.3341 0.3274 0.3068 0.2999 0.2226 0.2834 0.2706 0.2649 0.2413 0.2499 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.48737719 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399840.11789331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20617840 PAW double counting = 62028.16527421 -60407.58144667 entropy T*S EENTRO = 0.00206207 eigenvalues EBANDS = -2638.63824256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51874910 eV energy without entropy = -417.52081117 energy(sigma->0) = -417.51943646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5484 total energy-change (2. order) : 0.9533622E-05 (-0.3113562E-06) number of electron 674.0000012 magnetization -0.0025005 augmentation part 200.1738413 magnetization 0.0012285 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.203973 electrons x Angstroem Tr[quadrupol] -14399.494180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001217 eV added-field ion interaction 20.108533 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.75950373 Ewald energy TEWEN = 350009.00730824 -Hartree energ DENC = -399840.52491014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20643351 PAW double counting = 62028.24634525 -60407.66305423 entropy T*S EENTRO = 0.00206737 eigenvalues EBANDS = -2637.50306661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51873957 eV energy without entropy = -417.52080694 energy(sigma->0) = -417.51942869 -------------------------------------------------------------------------------------------------------- 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 -74.0230 2 -74.0208 3 -74.0242 4 -74.0180 5 -74.0202 6 -74.0018 7 -74.0199 8 -74.0200 9 -74.0019 10 -74.0177 11 -74.0188 12 -74.0181 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1.00000 261 -1.8865 1.00000 262 -1.8576 1.00000 263 -1.8558 1.00000 264 -1.8546 1.00000 265 -1.8521 1.00000 266 -1.8508 1.00000 267 -1.8445 1.00000 268 -1.7914 1.00000 269 -1.7072 1.00000 270 -1.6997 1.00000 271 -1.6981 1.00000 272 -1.6835 1.00000 273 -1.6692 1.00000 274 -1.6666 1.00000 275 -1.6264 1.00000 276 -1.6163 1.00000 277 -1.6098 1.00000 278 -1.6060 1.00000 279 -1.5901 1.00000 280 -1.5722 1.00000 281 -1.5630 1.00000 282 -1.5556 1.00000 283 -1.5519 1.00000 284 -1.5495 1.00000 285 -1.5471 1.00000 286 -1.5412 1.00000 287 -1.5198 1.00000 288 -1.4185 1.00000 289 -1.4168 1.00000 290 -1.4043 1.00000 291 -1.4014 1.00000 292 -1.3978 1.00000 293 -1.3954 1.00000 294 -1.3722 1.00000 295 -1.3006 1.00000 296 -1.2959 1.00000 297 -1.2847 1.00000 298 -1.1101 1.00000 299 -1.1056 1.00000 300 -1.0786 1.00000 301 -0.9074 1.00000 302 -0.8984 1.00000 303 -0.8785 1.00000 304 -0.8729 1.00000 305 -0.8698 1.00000 306 -0.8666 1.00000 307 -0.8229 1.00000 308 -0.8206 1.00000 309 -0.7886 1.00000 310 -0.6844 1.00000 311 -0.6778 1.00000 312 -0.6754 1.00000 313 -0.6689 1.00000 314 -0.6667 1.00000 315 -0.6028 1.00000 316 -0.5718 1.00000 317 -0.5627 1.00000 318 -0.5020 1.00002 319 -0.4766 1.00032 320 -0.4744 1.00040 321 -0.4673 1.00080 322 -0.3692 0.92907 323 -0.3611 0.84689 324 -0.3158 0.15976 325 -0.3134 0.13229 326 -0.2998 0.01907 327 -0.2972 0.00515 328 -0.2948 -0.00525 329 -0.2940 -0.00843 330 -0.2927 -0.01293 331 -0.2898 -0.02136 332 -0.2876 -0.02621 333 -0.2869 -0.02748 334 -0.2850 -0.03047 335 -0.2668 -0.03071 336 -0.2465 -0.01321 337 -0.2439 -0.01136 338 -0.2417 -0.00998 339 -0.0960 -0.00000 340 -0.0888 -0.00000 341 -0.0802 -0.00000 342 -0.0730 -0.00000 343 -0.0691 -0.00000 344 -0.0658 -0.00000 345 -0.0625 -0.00000 346 -0.0620 -0.00000 347 -0.0442 -0.00000 348 -0.0427 -0.00000 349 -0.0395 -0.00000 350 -0.0355 -0.00000 351 -0.0335 -0.00000 352 -0.0308 -0.00000 353 0.0982 -0.00000 354 0.2269 -0.00000 355 0.2301 -0.00000 356 0.2353 -0.00000 357 0.2549 -0.00000 358 0.2564 -0.00000 359 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| | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.66539 E6 (eV) : -19.9021 E8 (eV) : -17.7633 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65219 1353.65219 1353.65219 Ewald 385626.76711384849.04550************ -222.33047 309.79887 160.35593 Hartree395763.64751395158.32469************ -92.92967 208.37069 186.07189 E(xc) -2991.30252 -2992.00289 -3010.80415 -0.52664 0.38231 -0.18068 Local ************************799365.46915 287.74895 -511.34932 -356.05617 n-local 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-.145E+01 0.133E-02 0.103E-02 0.201E-01 ----------------------------------------------------------------------------------------------- -.157E+02 0.122E+01 0.341E+02 0.568E-13 -.568E-13 -.568E-11 0.157E+02 -.121E+01 -.319E+02 0.727E-02 -.655E-02 -.221E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.07952 6.39826 29.04979 -0.005690 0.005418 -0.165031 9.69396 8.79815 29.04917 -0.000653 -0.003578 -0.164662 8.30842 6.39837 29.04954 0.003787 0.005136 -0.165334 6.92219 8.79877 29.04804 -0.001552 0.003083 -0.191210 12.46563 3.99751 29.05161 -0.008595 -0.002968 -0.157993 11.07963 1.59746 29.04934 -0.018734 -0.005506 -0.191867 9.69414 3.99744 29.04875 -0.002010 -0.002160 -0.190127 2.76475 1.59759 29.05204 -0.008205 -0.000995 -0.160855 15.23703 8.79903 29.04808 -0.002069 0.019396 -0.184688 13.85110 6.39820 29.05019 -0.004000 0.013141 -0.160007 12.46557 8.79837 29.04869 0.000183 0.003791 -0.186957 5.53616 6.39838 29.04927 0.001700 0.010734 -0.160423 8.30847 1.59682 29.04909 0.015077 -0.005716 -0.191089 6.92228 3.99731 29.04921 0.008913 -0.000645 -0.158713 5.53624 1.59691 29.05122 0.007440 -0.005462 -0.160472 4.15009 3.99737 29.05139 -0.001814 0.001614 -0.177519 12.46562 7.19723 2.27019 -0.005159 -0.021284 0.144004 11.08054 4.79760 2.27039 0.012311 0.007716 0.136654 9.69435 7.19761 2.27124 0.001921 -0.007033 0.180538 13.85295 4.79659 2.27467 0.040883 -0.036880 0.244341 11.07957 9.59792 2.27041 -0.016039 -0.005631 0.140134 4.15089 2.39850 2.27583 -0.019589 0.039986 0.224474 8.30912 9.59862 2.26971 0.016980 0.000254 0.130053 12.46916 2.39869 2.27400 0.071614 0.034557 0.191836 8.30853 4.79736 2.26835 0.007861 0.014314 0.127601 6.92272 7.19823 2.26830 0.013438 -0.001015 0.132848 5.53577 4.79693 2.27106 -0.046643 -0.027033 0.207596 15.23731 7.19664 2.26907 -0.000663 -0.062605 0.161834 9.69501 2.39688 2.27002 0.019022 -0.024573 0.134249 13.85176 9.59879 2.26978 0.015086 0.010815 0.134105 6.92075 2.39760 2.27044 -0.052321 0.017555 0.155763 16.62387 9.59965 2.26850 -0.000689 0.012746 0.124385 5.52685 3.19580 4.54133 -0.007451 0.000481 0.004968 4.15274 5.58737 4.54483 0.001425 0.000771 0.012894 2.77870 3.19972 4.55988 0.005677 0.005671 0.021116 12.46598 5.59361 4.52959 0.002567 -0.002167 0.027046 6.92752 0.79391 4.52315 0.000600 0.006644 0.025089 11.08414 7.99330 4.52660 0.005895 0.006704 0.018947 4.15154 0.78840 4.52823 0.001204 0.008625 0.028337 13.85670 7.99534 4.52037 0.001805 0.001249 0.026705 9.69597 5.58989 4.52901 0.001916 -0.005768 0.015266 8.31457 3.18628 4.51483 -0.002328 0.000560 0.027576 6.92747 5.59828 4.51927 -0.005279 -0.005012 0.027642 11.08587 3.18995 4.52288 -0.002821 0.000820 0.030024 8.30865 7.99430 4.52625 -0.005072 0.004813 0.020923 1.37984 0.79557 4.52285 -0.002348 0.003890 0.023156 5.53519 7.99925 4.51610 -0.003902 -0.001000 0.028919 9.69709 0.79261 4.53175 0.000703 0.004617 0.020242 6.94557 3.98478 6.78071 0.008256 0.007082 -0.014245 5.54695 1.56447 6.82076 -0.004767 0.020203 -0.000507 4.14704 3.98331 6.89112 0.015302 -0.010639 -0.086684 8.31503 1.58258 6.83815 -0.001731 0.012884 -0.006549 5.55124 6.40943 6.81080 -0.002372 -0.023791 0.010508 15.24093 8.79035 6.83094 0.002220 0.008087 -0.019492 13.84282 6.40462 6.82346 0.005737 -0.008753 -0.006161 12.47065 8.78641 6.82943 -0.002396 0.001472 -0.019458 2.75916 1.56596 6.82637 0.006196 0.013716 -0.001936 12.44706 3.98914 6.82902 0.012330 -0.001126 -0.010404 11.08191 1.58549 6.83252 -0.008927 -0.001539 -0.014021 9.70190 3.98605 6.83182 -0.020973 0.005332 -0.005541 9.69777 8.78137 6.83107 -0.004556 0.001791 -0.019017 8.31741 6.39071 6.83861 -0.016928 -0.017978 0.013303 6.92603 8.78735 6.82760 0.000014 -0.001955 -0.020820 11.07957 6.38909 6.83337 -0.002695 0.001307 -0.019407 7.31838 3.40835 9.53740 0.102570 -0.164159 -0.075667 7.29139 4.92405 9.22524 0.221368 0.349826 -0.393830 5.20675 4.18235 9.37809 -0.111160 -0.003919 -0.085198 3.84902 5.00147 9.30905 -0.037469 0.031719 0.048077 6.83543 4.23357 9.75157 -0.510524 -0.096719 -1.107672 4.23533 4.11962 9.13876 -0.134354 -0.072366 -0.002278 8.52936 4.43576 11.73768 0.728488 0.434511 0.154140 6.46093 5.69173 12.42736 0.361092 0.165468 -0.474262 7.09949 4.48599 11.92104 -0.639101 -0.668523 1.994806 ----------------------------------------------------------------------------------- total drift: 0.000352 0.000878 -0.001031 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1841319203 eV energy without entropy= -455.1861992884 energy(sigma->0) = -455.18482104 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.217 7.203 7.796 2 0.376 0.217 7.203 7.796 3 0.376 0.217 7.203 7.796 4 0.376 0.216 7.204 7.796 5 0.376 0.217 7.203 7.796 6 0.376 0.216 7.205 7.798 7 0.376 0.216 7.204 7.796 8 0.376 0.217 7.203 7.796 9 0.376 0.216 7.205 7.797 10 0.376 0.217 7.203 7.796 11 0.376 0.216 7.204 7.796 12 0.376 0.216 7.203 7.796 13 0.376 0.216 7.205 7.797 14 0.376 0.216 7.204 7.796 15 0.376 0.217 7.204 7.796 16 0.377 0.216 7.203 7.797 17 0.367 0.276 7.198 7.841 18 0.367 0.276 7.199 7.841 19 0.367 0.276 7.198 7.840 20 0.366 0.274 7.198 7.838 21 0.367 0.276 7.198 7.841 22 0.366 0.275 7.198 7.839 23 0.367 0.276 7.199 7.841 24 0.366 0.275 7.202 7.842 25 0.367 0.276 7.198 7.841 26 0.367 0.276 7.198 7.841 27 0.366 0.275 7.198 7.839 28 0.366 0.275 7.201 7.842 29 0.367 0.277 7.196 7.840 30 0.367 0.276 7.197 7.840 31 0.366 0.275 7.202 7.843 32 0.367 0.276 7.197 7.840 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 7.831 36 0.365 0.272 7.198 7.836 37 0.365 0.272 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 7.198 7.835 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 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 7.837 49 0.378 0.223 7.215 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.236 7.170 7.760 52 0.376 0.215 7.204 7.795 53 0.376 0.215 7.213 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.215 7.210 7.801 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.795 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.202 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.217 7.204 7.798 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.201 7.792 65 1.152 0.619 0.352 2.124 66 1.152 0.637 0.352 2.141 67 1.138 0.706 0.336 2.180 68 1.168 0.624 0.350 2.141 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.787 71 0.154 0.626 0.000 0.781 72 0.155 0.623 0.000 0.778 73 0.524 0.693 0.116 1.332 -------------------------------------------------- tot 29.46 21.52 462.36 513.33 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): 5872.225 User time (sec): 4698.742 System time (sec): 1173.483 Elapsed time (sec): 5883.552 Maximum memory used (kb): 212148. Average memory used (kb): N/A Minor page faults: 562603 Major page faults: 6 Voluntary context switches: 3567