vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.14 11:44:12 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.79 26 2.79 19 2.79 4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.79 23 2.79 26 2.79 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.79 24 2.79 20 2.79 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79 24 2.79 7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.79 18 2.79 29 2.79 8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.79 24 2.79 22 2.79 9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79 28 2.79 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.79 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.79 30 2.79 17 2.79 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.79 28 2.79 27 2.79 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.79 29 2.79 31 2.79 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.79 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.79 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.79 22 2.79 20 2.79 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 30 2.77 20 2.77 10 2.79 1 2.79 11 2.79 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.79 1 2.79 2 2.79 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 34 2.77 18 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.79 15 2.79 11 2.79 22 0.250 0.250 0.078- 33 2.76 39 2.76 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 35 2.77 21 2.77 16 2.79 8 2.79 15 2.79 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.79 8 2.79 4 2.79 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 35 2.79 8 2.79 5 2.79 6 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.79 14 2.79 7 2.79 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.79 12 2.79 4 2.79 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 33 2.77 26 2.77 25 2.77 16 2.79 14 2.79 12 2.79 28 0.000 0.750 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.78 34 2.78 12 2.79 10 2.79 9 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.78 6 2.79 13 2.79 7 2.79 30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.79 13 2.79 11 2.79 31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 33 2.77 29 2.78 15 2.79 14 2.79 13 2.79 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.78 6 2.79 9 2.79 4 2.79 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 39 2.77 49 2.77 31 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 22 2.77 39 2.77 20 2.78 44 2.78 46 2.78 24 2.79 58 2.79 57 2.79 51 2.81 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.155- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 32 2.76 42 2.76 30 2.77 47 2.77 37 2.77 46 2.77 40 2.77 29 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.63 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.476 0.352 0.331- 69 0.98 66 1.57 67 2.19 66 0.396 0.511 0.318- 69 0.99 65 1.57 67 2.19 49 2.63 67 0.251 0.431 0.323- 70 1.01 68 1.59 66 2.19 65 2.19 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.64 69 0.389 0.440 0.336- 65 0.98 66 0.99 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.531 0.467 0.404- 72 0.284 0.596 0.430- 73 0.400 0.471 0.413- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666655640 0.666721600 0.999672220 0.416699560 0.916675470 0.999669870 0.416702130 0.666718660 0.999677680 0.166683130 0.916705120 0.999629070 0.916656790 0.416668630 0.999673580 0.916616900 0.166646910 0.999620430 0.666689780 0.416684360 0.999630050 0.166657710 0.166678540 0.999671200 0.916630980 0.916806270 0.999635200 0.916636940 0.666776540 0.999675630 0.666688660 0.916711730 0.999631500 0.166669460 0.666760410 0.999682820 0.666795520 0.166650730 0.999624790 0.416751970 0.416683340 0.999680630 0.416760350 0.166656880 0.999675360 0.166685120 0.416701850 0.999640070 0.750064630 0.749891340 0.078178340 0.750068400 0.500063350 0.078167030 0.500059920 0.749974940 0.078254610 0.000344810 0.499795420 0.078365640 0.499965430 0.999988430 0.078169230 0.249816340 0.250258570 0.078332960 0.250108920 0.000021640 0.078151540 0.000293870 0.250225160 0.078266720 0.500018730 0.500094370 0.078155390 0.250103480 0.749997530 0.078163860 0.249874020 0.499848680 0.078304460 0.000214990 0.749626300 0.078218660 0.750192800 0.249867640 0.078163670 0.750075150 0.000074040 0.078167330 0.499696270 0.250134390 0.078206820 0.999978410 0.000088880 0.078148600 0.332627360 0.333110670 0.156127700 0.084220050 0.582039090 0.156340170 0.084470630 0.333488750 0.156607690 0.833652680 0.582903480 0.155728880 0.584104040 0.082971480 0.155507400 0.584039110 0.832827300 0.155643220 0.333951850 0.082429990 0.155643630 0.834063040 0.832906790 0.155479430 0.583927390 0.582516180 0.155761510 0.584525970 0.332170580 0.155304390 0.333821790 0.583222530 0.155530110 0.834199530 0.332565700 0.155500080 0.333663550 0.832803990 0.155693600 0.083494250 0.083063900 0.155476790 0.083297120 0.833196470 0.155406850 0.833885230 0.082777190 0.155861810 0.419953080 0.415197510 0.233461070 0.419672060 0.163067090 0.234498330 0.167949620 0.414646400 0.236772950 0.668204470 0.165081290 0.235190360 0.167747260 0.667382460 0.234455130 0.917588160 0.915618260 0.234947160 0.915885160 0.667017810 0.234717890 0.667949490 0.915239870 0.234846980 0.167971270 0.163187960 0.234580610 0.915638250 0.415639840 0.234714400 0.917570910 0.165316350 0.234935100 0.668007190 0.415362850 0.235013310 0.418060150 0.914691690 0.234888330 0.417960050 0.665596570 0.235331830 0.167721770 0.915285210 0.234824680 0.667239730 0.665602000 0.234975980 0.475516930 0.351873600 0.330825470 0.396310340 0.510944990 0.317672490 0.251298980 0.431173150 0.323180590 0.085988890 0.510588540 0.320901040 0.388598210 0.439871660 0.336165850 0.168865030 0.421624010 0.313869430 0.531086160 0.467135770 0.404010230 0.284021260 0.595804960 0.430152500 0.399559430 0.471177730 0.413331400 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66665564 0.66672160 0.99967222 0.41669956 0.91667547 0.99966987 0.41670213 0.66671866 0.99967768 0.16668313 0.91670512 0.99962907 0.91665679 0.41666863 0.99967358 0.91661690 0.16664691 0.99962043 0.66668978 0.41668436 0.99963005 0.16665771 0.16667854 0.99967120 0.91663098 0.91680627 0.99963520 0.91663694 0.66677654 0.99967563 0.66668866 0.91671173 0.99963150 0.16666946 0.66676041 0.99968282 0.66679552 0.16665073 0.99962479 0.41675197 0.41668334 0.99968063 0.41676035 0.16665688 0.99967536 0.16668512 0.41670185 0.99964007 0.75006463 0.74989134 0.07817834 0.75006840 0.50006335 0.07816703 0.50005992 0.74997494 0.07825461 0.00034481 0.49979542 0.07836564 0.49996543 0.99998843 0.07816923 0.24981634 0.25025857 0.07833296 0.25010892 0.00002164 0.07815154 0.00029387 0.25022516 0.07826672 0.50001873 0.50009437 0.07815539 0.25010348 0.74999753 0.07816386 0.24987402 0.49984868 0.07830446 0.00021499 0.74962630 0.07821866 0.75019280 0.24986764 0.07816367 0.75007515 0.00007404 0.07816733 0.49969627 0.25013439 0.07820682 0.99997841 0.00008888 0.07814860 0.33262736 0.33311067 0.15612770 0.08422005 0.58203909 0.15634017 0.08447063 0.33348875 0.15660769 0.83365268 0.58290348 0.15572888 0.58410404 0.08297148 0.15550740 0.58403911 0.83282730 0.15564322 0.33395185 0.08242999 0.15564363 0.83406304 0.83290679 0.15547943 0.58392739 0.58251618 0.15576151 0.58452597 0.33217058 0.15530439 0.33382179 0.58322253 0.15553011 0.83419953 0.33256570 0.15550008 0.33366355 0.83280399 0.15569360 0.08349425 0.08306390 0.15547679 0.08329712 0.83319647 0.15540685 0.83388523 0.08277719 0.15586181 0.41995308 0.41519751 0.23346107 0.41967206 0.16306709 0.23449833 0.16794962 0.41464640 0.23677295 0.66820447 0.16508129 0.23519036 0.16774726 0.66738246 0.23445513 0.91758816 0.91561826 0.23494716 0.91588516 0.66701781 0.23471789 0.66794949 0.91523987 0.23484698 0.16797127 0.16318796 0.23458061 0.91563825 0.41563984 0.23471440 0.91757091 0.16531635 0.23493510 0.66800719 0.41536285 0.23501331 0.41806015 0.91469169 0.23488833 0.41796005 0.66559657 0.23533183 0.16772177 0.91528521 0.23482468 0.66723973 0.66560200 0.23497598 0.47551693 0.35187360 0.33082547 0.39631034 0.51094499 0.31767249 0.25129898 0.43117315 0.32318059 0.08598889 0.51058854 0.32090104 0.38859821 0.43987166 0.33616585 0.16886503 0.42162401 0.31386943 0.53108616 0.46713577 0.40401023 0.28402126 0.59580496 0.43015250 0.39955943 0.47117773 0.41333140 position of ions in cartesian coordinates (Angst): 11.08708226 6.40155214 29.04288721 9.70145098 8.80149349 29.04281894 8.31585640 6.40152392 29.04304584 6.92970819 8.80177817 29.04163360 12.47266387 4.00065929 29.04292672 11.08623871 1.60006648 29.04138259 9.70139183 4.00081032 29.04166207 2.77169152 1.60037018 29.04285758 15.24486572 8.80274937 29.04181169 13.85890449 6.40207965 29.04298628 12.47325614 8.80184164 29.04170420 5.54400063 6.40192478 29.04319517 8.31651523 1.60010316 29.04150926 6.93035067 4.00080053 29.04313154 5.54443440 1.60016221 29.04297844 4.15798713 4.00097825 29.04195318 12.47287669 7.20010948 2.27126919 11.08800951 4.80137678 2.27094060 9.70156290 7.20091217 2.27348501 2.77441379 4.79880424 2.27671070 11.08645258 9.60142596 2.27100452 4.15698465 2.40286693 2.27576127 2.77305254 0.00020778 2.27049058 1.39036877 2.40254614 2.27383684 8.31590579 4.80167462 2.27060243 6.93044608 7.20112907 2.27084851 5.54121443 4.79931562 2.27493328 4.15789949 7.19756469 2.27244058 9.70244132 2.39911340 2.27084299 8.31641861 0.00071090 2.27094932 6.92669006 2.40167461 2.27209660 11.08715333 0.00085338 2.27040517 5.53438862 3.19837444 4.53588595 4.16024386 5.58846989 4.54205872 2.78519564 3.20200459 4.54983082 12.47392019 5.59676936 4.52429927 6.93585133 0.79665374 4.51786474 11.09191970 7.99642218 4.52181064 4.15943729 0.79145460 4.52182255 13.86435065 7.99718540 4.51705215 9.70309389 5.59305068 4.52524725 8.32195197 3.18934813 4.51196681 6.93411373 5.59983273 4.51852452 11.09224809 3.19314189 4.51765208 8.31590169 7.99619837 4.52327430 1.38615298 0.79754111 4.51697545 5.54228981 7.99996678 4.51494352 9.70407336 0.79478826 4.52816121 6.95760444 3.98653428 6.78260673 5.55681642 1.56569471 6.81274163 4.16061223 3.98124277 6.87882482 8.32343601 1.58503412 6.83284677 5.55939839 6.40789742 6.81148657 15.24889221 8.79134265 6.82578122 13.85190705 6.40439622 6.81912038 12.47907565 8.78770952 6.82287075 2.76690497 1.56685524 6.81513206 12.45566838 3.99078132 6.81901898 11.08943983 1.58729106 6.82543085 9.70867210 3.98812179 6.82770304 9.70553872 8.78244615 6.82407207 8.32358258 6.39075013 6.83695681 6.93335229 8.78814486 6.82222288 11.08735156 6.39080226 6.82661851 7.22260235 3.37852741 9.61127720 7.22625111 4.90585725 9.22915143 5.17631346 4.13992497 9.38917501 3.78377227 4.90243478 9.32294859 6.74675604 4.22344404 9.76642811 4.20944132 4.04823855 9.11866337 8.47764293 4.48522140 11.73747085 6.45173031 5.72064340 12.49696680 7.04182563 4.52403043 12.00827330 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4764 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4220255E+04 (-0.2538485E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14403.169214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000069 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211231 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -400238.70449197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12578454 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00123097 eigenvalues EBANDS = 2457.90651532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.25540699 eV energy without entropy = 4220.25417601 energy(sigma->0) = 4220.25499666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4325709E+04 (-0.3927284E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14403.169214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000069 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211231 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -400238.70449197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12578454 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00265372 eigenvalues EBANDS = -1867.79889347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.45388650 eV energy without entropy = -105.45123278 energy(sigma->0) = -105.45300192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.3211964E+03 (-0.3007733E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14403.169214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000069 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211231 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -400238.70449197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12578454 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01341953 eigenvalues EBANDS = -2189.01135129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.65027107 eV energy without entropy = -426.66369059 energy(sigma->0) = -426.65474424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.8537169E+01 (-0.8426986E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14403.169214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000069 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211231 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -400238.70449197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12578454 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01577447 eigenvalues EBANDS = -2197.55087503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.18743987 eV energy without entropy = -435.20321434 energy(sigma->0) = -435.19269803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.2845049E+00 (-0.2838520E+00) number of electron 674.0000014 magnetization 69.8836814 augmentation part 188.3678687 magnetization 53.5964373 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14403.169214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10093E+02 rms(broyden)= 0.10092E+02 rms(prec ) = 0.10166E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211231 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -400238.70449197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12578454 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01562455 eigenvalues EBANDS = -2197.83523001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.47194477 eV energy without entropy = -435.48756932 energy(sigma->0) = -435.47715295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9693 total energy-change (2. order) : 0.4687471E+02 (-0.1076928E+02) number of electron 674.0000015 magnetization 67.0534986 augmentation part 199.5214502 magnetization 51.1655095 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.862946 electrons x Angstroem Tr[quadrupol] -14388.504344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021786 eV added-field ion interaction 10.483608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72934E+01 rms(broyden)= 0.72928E+01 rms(prec ) = 0.78124E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9055 0.9055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.11400336 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399384.17967515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.31204088 PAW double counting = 52180.64461865 -50472.82493557 entropy T*S EENTRO = 0.01752337 eigenvalues EBANDS = -2931.10314214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.59723450 eV energy without entropy = -388.61475787 energy(sigma->0) = -388.60307562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11384 total energy-change (2. order) :-0.4241296E+03 (-0.4604891E+02) number of electron 674.0000013 magnetization 65.5041117 augmentation part 181.2439114 magnetization 44.7963251 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.655973 electrons x Angstroem Tr[quadrupol] -14398.314716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.296079 eV added-field ion interaction -339.027864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14980E+02 rms(broyden)= 0.14980E+02 rms(prec ) = 0.20167E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6124 1.0722 0.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1013.32823800 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -400271.99578521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.23352616 PAW double counting = 56177.14068075 -54502.61598720 entropy T*S EENTRO = -0.01106947 eigenvalues EBANDS = -2076.22875687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -812.72682176 eV energy without entropy = -812.71575229 energy(sigma->0) = -812.72313193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10034 total energy-change (2. order) : 0.3131999E+03 (-0.1204942E+02) number of electron 674.0000015 magnetization 62.6788360 augmentation part 195.7858731 magnetization 50.4747449 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.455059 electrons x Angstroem Tr[quadrupol] -14405.849001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.176333 eV added-field ion interaction 110.400609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91901E+01 rms(broyden)= 0.91897E+01 rms(prec ) = 0.10384E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6345 1.4116 0.3353 0.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1463.87645755 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399973.40944681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.98389512 PAW double counting = 58174.51010600 -56524.89073181 entropy T*S EENTRO = -0.01671191 eigenvalues EBANDS = -2487.00279512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.52689487 eV energy without entropy = -499.51018297 energy(sigma->0) = -499.52132424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10157 total energy-change (2. order) : 0.8961298E+02 (-0.6810025E+01) number of electron 674.0000015 magnetization 60.2940817 augmentation part 200.8302031 magnetization 48.1254363 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.101558 electrons x Angstroem Tr[quadrupol] -14382.482814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000302 eV added-field ion interaction -3.354868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54757E+01 rms(broyden)= 0.54756E+01 rms(prec ) = 0.71396E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7077 1.6948 0.6293 0.3848 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.29701174 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399337.13791371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.67567345 PAW double counting = 60957.34847380 -59337.71595518 entropy T*S EENTRO = 0.00219835 eigenvalues EBANDS = -2894.80573527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.91391472 eV energy without entropy = -409.91611307 energy(sigma->0) = -409.91464750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10372 total energy-change (2. order) : 0.7599576E+01 (-0.4524858E+01) number of electron 674.0000015 magnetization 58.6228637 augmentation part 199.8125944 magnetization 44.4192682 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.577391 electrons x Angstroem Tr[quadrupol] -14410.241138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.194343 eV added-field ion interaction -62.071724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48419E+01 rms(broyden)= 0.48414E+01 rms(prec ) = 0.68985E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6835 1.8441 0.6751 0.3861 0.3861 0.1261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.38611361 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399978.96961679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.81999398 PAW double counting = 61431.93523601 -59804.95578169 entropy T*S EENTRO = -0.00722452 eigenvalues EBANDS = -2193.94539170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.31433899 eV energy without entropy = -402.30711447 energy(sigma->0) = -402.31193081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10245 total energy-change (2. order) : 0.1836709E+02 (-0.2363406E+01) number of electron 674.0000015 magnetization 56.8903431 augmentation part 199.4663039 magnetization 40.5968841 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.202573 electrons x Angstroem Tr[quadrupol] -14422.855914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042309 eV added-field ion interaction -46.901952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42062E+01 rms(broyden)= 0.42059E+01 rms(prec ) = 0.52124E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6669 2.1303 0.7070 0.4111 0.4111 0.1279 0.2138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.70791969 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -400252.23022840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.02023952 PAW double counting = 61923.77554805 -60298.08950589 entropy T*S EENTRO = -0.01496170 eigenvalues EBANDS = -1919.53859719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.94725383 eV energy without entropy = -383.93229213 energy(sigma->0) = -383.94226659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9996 total energy-change (2. order) : 0.1042359E+02 (-0.7730317E+00) number of electron 674.0000015 magnetization 55.8871823 augmentation part 200.4916072 magnetization 39.7079500 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.266018 electrons x Angstroem Tr[quadrupol] -14413.674073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002070 eV added-field ion interaction -12.756154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26267E+01 rms(broyden)= 0.26258E+01 rms(prec ) = 0.32686E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6355 2.0872 0.5901 0.5901 0.4002 0.4002 0.1271 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.89395693 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -400036.00372225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56279351 PAW double counting = 62707.77857818 -61091.41266026 entropy T*S EENTRO = -0.00165112 eigenvalues EBANDS = -2147.76329092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.52366382 eV energy without entropy = -373.52201270 energy(sigma->0) = -373.52311345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) :-0.6563946E+00 (-0.3491753E+00) number of electron 674.0000015 magnetization 55.2162597 augmentation part 200.8290556 magnetization 39.3780751 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.111161 electrons x Angstroem Tr[quadrupol] -14407.784984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000362 eV added-field ion interaction 3.672098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21774E+01 rms(broyden)= 0.21773E+01 rms(prec ) = 0.26859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5947 2.0823 0.5184 0.5184 0.4790 0.4790 0.1273 0.3345 0.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.32391777 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399896.77639043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.11071263 PAW double counting = 62560.75058008 -60943.79128087 entropy T*S EENTRO = -0.00200268 eigenvalues EBANDS = -2303.21792708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.18005847 eV energy without entropy = -374.17805579 energy(sigma->0) = -374.17939091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10124 total energy-change (2. order) : 0.4687004E+00 (-0.1267488E+00) number of electron 674.0000015 magnetization 53.8286563 augmentation part 200.8845735 magnetization 37.7469559 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.239378 electrons x Angstroem Tr[quadrupol] -14404.504707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001676 eV added-field ion interaction 9.336077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13821E+01 rms(broyden)= 0.13820E+01 rms(prec ) = 0.15742E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6241 2.1107 0.7791 0.7791 0.5324 0.4239 0.4239 0.1273 0.2427 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.98658112 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399824.96721521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.49478259 PAW double counting = 62521.72201317 -60904.46384279 entropy T*S EENTRO = -0.01048237 eigenvalues EBANDS = -2378.89552671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.71135810 eV energy without entropy = -373.70087573 energy(sigma->0) = -373.70786398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10460 total energy-change (2. order) :-0.4415594E+01 (-0.1410597E+00) number of electron 674.0000015 magnetization 51.6224558 augmentation part 201.0330192 magnetization 35.7329671 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.428234 electrons x Angstroem Tr[quadrupol] -14398.977302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005365 eV added-field ion interaction 25.645531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12161E+01 rms(broyden)= 0.12160E+01 rms(prec ) = 0.13273E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6400 2.0871 0.9903 0.9903 0.5163 0.5163 0.3577 0.3577 0.1273 0.2476 0.2092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.29234719 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399713.18905161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.96791500 PAW double counting = 62569.48914454 -60952.74140847 entropy T*S EENTRO = -0.00394331 eigenvalues EBANDS = -2507.36428725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.12695181 eV energy without entropy = -378.12300850 energy(sigma->0) = -378.12563737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10581 total energy-change (2. order) :-0.5685729E+01 (-0.1420696E+00) number of electron 674.0000015 magnetization 48.9416305 augmentation part 201.0047882 magnetization 33.5833325 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.690274 electrons x Angstroem Tr[quadrupol] -14396.042495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013940 eV added-field ion interaction 51.635901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13381E+01 rms(broyden)= 0.13380E+01 rms(prec ) = 0.16260E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6535 1.7709 1.1858 1.1858 0.6890 0.6890 0.3990 0.3990 0.1273 0.2919 0.2547 0.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.27414271 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399646.94714494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.77288533 PAW double counting = 62550.94968644 -60933.01044386 entropy T*S EENTRO = -0.02008803 eigenvalues EBANDS = -2603.25405027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.81268051 eV energy without entropy = -383.79259248 energy(sigma->0) = -383.80598450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11142 total energy-change (2. order) :-0.4650706E+01 (-0.1970191E+00) number of electron 674.0000015 magnetization 47.1077898 augmentation part 200.6147240 magnetization 32.3275788 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.903053 electrons x Angstroem Tr[quadrupol] -14395.021566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023858 eV added-field ion interaction 45.997816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95683E+00 rms(broyden)= 0.95680E+00 rms(prec ) = 0.10535E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6598 1.8016 1.8016 0.8354 0.6835 0.6835 0.5667 0.3700 0.3700 0.1273 0.2531 0.2317 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.62613867 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399654.88181345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.97389349 PAW double counting = 62439.80359886 -60818.83242220 entropy T*S EENTRO = 0.00170647 eigenvalues EBANDS = -2594.57682008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.46338615 eV energy without entropy = -388.46509262 energy(sigma->0) = -388.46395497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10334 total energy-change (2. order) :-0.2715197E+01 (-0.6166075E-01) number of electron 674.0000015 magnetization 44.8114114 augmentation part 200.5146959 magnetization 30.4604279 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 1.007465 electrons x Angstroem Tr[quadrupol] -14394.186563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029694 eV added-field ion interaction 39.292503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66430E+00 rms(broyden)= 0.66428E+00 rms(prec ) = 0.69335E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6772 1.9161 1.9161 0.8373 0.8373 0.6682 0.6682 0.4007 0.4007 0.1273 0.3492 0.2449 0.2449 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.91499023 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399653.02735047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.98245644 PAW double counting = 62430.37392890 -60808.69887982 entropy T*S EENTRO = -0.00713304 eigenvalues EBANDS = -2591.13892762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.17858328 eV energy without entropy = -391.17145023 energy(sigma->0) = -391.17620559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10718 total energy-change (2. order) :-0.3097346E+01 (-0.5512273E-01) number of electron 674.0000015 magnetization 42.4965346 augmentation part 200.5771040 magnetization 28.8414324 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.069593 electrons x Angstroem Tr[quadrupol] -14392.553935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033469 eV added-field ion interaction 35.333016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74458E+00 rms(broyden)= 0.74455E+00 rms(prec ) = 0.83528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6951 2.0721 2.0721 0.8255 0.8255 0.7455 0.7455 0.5088 0.3986 0.3986 0.1273 0.3337 0.2426 0.2426 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.95172729 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399625.25218480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.74825626 PAW double counting = 62476.79775306 -60855.80989933 entropy T*S EENTRO = -0.01094171 eigenvalues EBANDS = -2615.12297202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.27592915 eV energy without entropy = -394.26498743 energy(sigma->0) = -394.27228191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11077 total energy-change (2. order) :-0.2041882E+01 (-0.5158966E-01) number of electron 674.0000015 magnetization 38.6121635 augmentation part 200.5137520 magnetization 25.7246381 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.087284 electrons x Angstroem Tr[quadrupol] -14392.946092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034586 eV added-field ion interaction 52.137708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71877E+00 rms(broyden)= 0.71874E+00 rms(prec ) = 0.82790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7348 2.3041 2.3041 1.0793 1.0793 0.6612 0.6612 0.6667 0.3859 0.3859 0.3852 0.1273 0.3092 0.2398 0.2398 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.75530329 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399624.39355669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.27728816 PAW double counting = 62463.90333696 -60843.08757667 entropy T*S EENTRO = -0.01154978 eigenvalues EBANDS = -2633.18338827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.31781089 eV energy without entropy = -396.30626112 energy(sigma->0) = -396.31396097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12171 total energy-change (2. order) :-0.3936340E+01 (-0.1228905E+00) number of electron 674.0000015 magnetization 34.6914012 augmentation part 200.4084295 magnetization 23.2481268 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.030298 electrons x Angstroem Tr[quadrupol] -14393.747137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031055 eV added-field ion interaction 52.479122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69265E+00 rms(broyden)= 0.69263E+00 rms(prec ) = 0.78303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7550 2.6274 2.4825 1.1782 1.1782 0.6511 0.6511 0.6749 0.4800 0.3872 0.3872 0.1273 0.3463 0.1929 0.2404 0.2404 0.2348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.10024759 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399640.89746225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.46808935 PAW double counting = 62391.17261316 -60769.83535419 entropy T*S EENTRO = -0.01006904 eigenvalues EBANDS = -2618.67454732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.25415059 eV energy without entropy = -400.24408155 energy(sigma->0) = -400.25079424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12322 total energy-change (2. order) :-0.3339846E+01 (-0.1138816E+00) number of electron 674.0000015 magnetization 29.1264690 augmentation part 200.2641341 magnetization 19.0817433 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.931909 electrons x Angstroem Tr[quadrupol] -14394.362248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025407 eV added-field ion interaction 44.687122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59323E+00 rms(broyden)= 0.59322E+00 rms(prec ) = 0.67540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8319 4.1799 2.2473 1.2544 1.2544 0.6550 0.6550 0.7064 0.7064 0.3924 0.3924 0.3972 0.1273 0.3021 0.2441 0.2408 0.1925 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.31389609 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399658.04960361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.11926598 PAW double counting = 62308.21413402 -60686.20924229 entropy T*S EENTRO = -0.01668981 eigenvalues EBANDS = -2595.38808902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.59399654 eV energy without entropy = -403.57730673 energy(sigma->0) = -403.58843327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12925 total energy-change (2. order) :-0.4424085E+01 (-0.1801030E+00) number of electron 674.0000015 magnetization 25.3245118 augmentation part 200.1049600 magnetization 17.3207149 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.749032 electrons x Angstroem Tr[quadrupol] -14395.481460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016414 eV added-field ion interaction 35.917763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68628E+00 rms(broyden)= 0.68627E+00 rms(prec ) = 0.84426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8612 5.0363 2.2712 1.3103 1.3103 0.6669 0.6669 0.6912 0.6912 0.4713 0.3906 0.3906 0.1273 0.3078 0.3078 0.2389 0.2389 0.1931 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.55352970 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399679.30670765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.97975215 PAW double counting = 62211.28012167 -60588.75746837 entropy T*S EENTRO = -0.02474992 eigenvalues EBANDS = -2567.16489094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.01808126 eV energy without entropy = -407.99333135 energy(sigma->0) = -408.00983129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12063 total energy-change (2. order) :-0.1892094E+01 (-0.7917795E-01) number of electron 674.0000015 magnetization 24.0335961 augmentation part 199.9954818 magnetization 17.7801582 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.637303 electrons x Angstroem Tr[quadrupol] -14398.183975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011882 eV added-field ion interaction 53.377842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67564E+00 rms(broyden)= 0.67563E+00 rms(prec ) = 0.82629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8207 5.0660 2.2789 1.3163 1.3163 0.6683 0.6683 0.6851 0.6851 0.4748 0.3905 0.3905 0.1273 0.3092 0.3092 0.2387 0.2387 0.1931 0.1918 0.0446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.01814084 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399707.49392406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.57861620 PAW double counting = 62140.64436644 -60517.89721363 entropy T*S EENTRO = -0.02080500 eigenvalues EBANDS = -2557.16168778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.91017488 eV energy without entropy = -409.88936988 energy(sigma->0) = -409.90323988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10754 total energy-change (2. order) :-0.5925975E+00 (-0.1092050E-01) number of electron 674.0000015 magnetization 24.8592909 augmentation part 199.9585884 magnetization 19.2266660 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.597706 electrons x Angstroem Tr[quadrupol] -14399.522338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010452 eV added-field ion interaction 60.761422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62509E+00 rms(broyden)= 0.62509E+00 rms(prec ) = 0.74966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8283 5.0355 2.2583 1.3019 1.3019 0.6931 0.6754 0.6754 0.7055 0.7055 0.5460 0.3896 0.3896 0.1273 0.3337 0.3337 0.2402 0.2402 0.2321 0.1931 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.40315172 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399721.68958767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.05072198 PAW double counting = 62110.90925459 -60488.08802542 entropy T*S EENTRO = -0.02068724 eigenvalues EBANDS = -2550.48993243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.50277237 eV energy without entropy = -410.48208514 energy(sigma->0) = -410.49587663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10215 total energy-change (2. order) : 0.2054804E+00 (-0.2600769E-02) number of electron 674.0000015 magnetization 25.9019216 augmentation part 199.9709408 magnetization 19.8344273 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.667890 electrons x Angstroem Tr[quadrupol] -14399.453061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013050 eV added-field ion interaction 73.874422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59505E+00 rms(broyden)= 0.59505E+00 rms(prec ) = 0.70210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8388 4.9929 2.2494 1.4497 1.2935 1.2935 0.6819 0.6819 0.7243 0.7243 0.5685 0.3899 0.3899 0.3495 0.3495 0.1273 0.2450 0.2450 0.2377 0.2377 0.1930 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.51355225 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399714.96952807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.18038009 PAW double counting = 62128.01050540 -60505.19918710 entropy T*S EENTRO = -0.02343217 eigenvalues EBANDS = -2570.23191451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.29729201 eV energy without entropy = -410.27385984 energy(sigma->0) = -410.28948128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10610 total energy-change (2. order) : 0.2322565E+00 (-0.3362042E-02) number of electron 674.0000015 magnetization 28.4221222 augmentation part 199.9825876 magnetization 21.7858118 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.736456 electrons x Angstroem Tr[quadrupol] -14399.356315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015867 eV added-field ion interaction 85.853059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56544E+00 rms(broyden)= 0.56544E+00 rms(prec ) = 0.65975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8985 4.9547 3.0308 2.2433 1.2913 1.2913 0.7927 0.7927 0.6840 0.6840 0.5554 0.5554 0.3899 0.3899 0.3705 0.1273 0.2969 0.2680 0.2394 0.2394 0.1932 0.1914 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1439.48937267 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399707.09594503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36139427 PAW double counting = 62144.42943084 -60521.60587280 entropy T*S EENTRO = -0.02466434 eigenvalues EBANDS = -2590.04108318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.06503548 eV energy without entropy = -410.04037114 energy(sigma->0) = -410.05681403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12096 total energy-change (2. order) : 0.2983623E+00 (-0.9137985E-02) number of electron 674.0000015 magnetization 32.4753523 augmentation part 200.0048183 magnetization 24.5716028 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.759535 electrons x Angstroem Tr[quadrupol] -14396.772156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016877 eV added-field ion interaction 61.349352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65071E+00 rms(broyden)= 0.65071E+00 rms(prec ) = 0.79946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0266 5.7905 5.1392 2.2911 1.3454 1.3454 0.9056 0.9056 0.6640 0.6640 0.6320 0.6320 0.3901 0.3901 0.4556 0.1273 0.3239 0.3239 0.2434 0.2434 0.2415 0.1931 0.1898 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.98465589 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399686.97112489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.82669699 PAW double counting = 62167.41766934 -60544.58852908 entropy T*S EENTRO = -0.02116598 eigenvalues EBANDS = -2585.83720760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.76667323 eV energy without entropy = -409.74550725 energy(sigma->0) = -409.75961790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12663 total energy-change (2. order) : 0.6879940E+00 (-0.1264567E-01) number of electron 674.0000015 magnetization 29.7071048 augmentation part 200.0122366 magnetization 20.1133930 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.842397 electrons x Angstroem Tr[quadrupol] -14394.589514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020761 eV added-field ion interaction 52.961886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68454E+00 rms(broyden)= 0.68453E+00 rms(prec ) = 0.83459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9473 5.2971 4.4261 2.2726 1.3503 1.3503 0.9029 0.9029 0.6672 0.6672 0.6330 0.6330 0.3479 0.3902 0.3902 0.4450 0.1273 0.3228 0.3228 0.2428 0.2428 0.2434 0.1931 0.1898 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.59330589 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399665.85325088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.84344713 PAW double counting = 62193.23058523 -60570.41096494 entropy T*S EENTRO = -0.01163890 eigenvalues EBANDS = -2598.89249488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.07867926 eV energy without entropy = -409.06704036 energy(sigma->0) = -409.07479962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11111 total energy-change (2. order) :-0.6402978E+00 (-0.5682749E-02) number of electron 674.0000015 magnetization 18.3665761 augmentation part 199.9992595 magnetization 9.8154998 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.726626 electrons x Angstroem Tr[quadrupol] -14395.355858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015446 eV added-field ion interaction 39.179307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72753E+00 rms(broyden)= 0.72753E+00 rms(prec ) = 0.91049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0597 7.9324 2.6205 2.6205 2.2688 1.4585 1.4585 0.9463 0.9463 0.6657 0.6657 0.6742 0.6070 0.4940 0.3898 0.3898 0.1273 0.3267 0.3267 0.2859 0.2480 0.2410 0.2410 0.1931 0.1899 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.81604199 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399680.73016505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.16489731 PAW double counting = 62167.30712950 -60544.47077936 entropy T*S EENTRO = -0.01997211 eigenvalues EBANDS = -2570.20846140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.71897703 eV energy without entropy = -409.69900491 energy(sigma->0) = -409.71231965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16003 total energy-change (2. order) :-0.2294413E+01 (-0.1366025E+00) number of electron 674.0000015 magnetization 9.6612693 augmentation part 199.8753046 magnetization 6.0602910 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.210243 electrons x Angstroem Tr[quadrupol] -14400.739314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001293 eV added-field ion interaction 5.690593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80583E+00 rms(broyden)= 0.80580E+00 rms(prec ) = 0.96375E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1597 10.4691 3.0319 3.0319 2.2862 1.4644 1.4644 0.9442 0.9442 0.6651 0.6651 0.6424 0.6424 0.5169 0.3896 0.3896 0.1273 0.3350 0.3350 0.3128 0.2495 0.2408 0.2408 0.1931 0.1896 0.2046 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.34148100 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399771.05126165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.07608692 PAW double counting = 62033.13648708 -60410.14065002 entropy T*S EENTRO = -0.00479670 eigenvalues EBANDS = -2446.79306839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.01338966 eV energy without entropy = -412.00859296 energy(sigma->0) = -412.01179076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15255 total energy-change (2. order) :-0.1385563E+01 (-0.4768465E-01) number of electron 674.0000015 magnetization 2.6513903 augmentation part 199.8065281 magnetization 1.1062234 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.069389 electrons x Angstroem Tr[quadrupol] -14405.669211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction -1.671095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47935E+00 rms(broyden)= 0.47933E+00 rms(prec ) = 0.52470E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2263 13.1522 3.0398 3.0398 2.2425 1.4630 1.4630 0.9024 0.9024 0.6647 0.6647 0.6904 0.6904 0.4999 0.3899 0.3899 0.1273 0.3588 0.3588 0.2982 0.2982 0.2431 0.2431 0.2408 0.1931 0.1761 0.1896 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.98094532 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399843.02962134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.66343126 PAW double counting = 61942.25846275 -60318.94177942 entropy T*S EENTRO = 0.01607667 eigenvalues EBANDS = -2367.76880029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.39895294 eV energy without entropy = -413.41502961 energy(sigma->0) = -413.40431183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14334 total energy-change (2. order) :-0.1550124E+01 (-0.3009275E-01) number of electron 674.0000015 magnetization 4.4441549 augmentation part 199.8069619 magnetization 4.1784153 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.272836 electrons x Angstroem Tr[quadrupol] -14409.423138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002178 eV added-field ion interaction -16.339275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41474E+00 rms(broyden)= 0.41473E+00 rms(prec ) = 0.42765E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1862 13.0909 2.8701 2.8701 2.1517 1.5201 1.5201 0.8522 0.8522 0.6629 0.6629 0.6875 0.6875 0.4867 0.4867 0.4874 0.3895 0.3895 0.1273 0.3396 0.3242 0.2924 0.2477 0.2410 0.2410 0.1931 0.1899 0.1756 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.31072781 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399894.05228204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22134313 PAW double counting = 61905.29336631 -60281.98009448 entropy T*S EENTRO = 0.00642231 eigenvalues EBANDS = -2302.17089211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94907696 eV energy without entropy = -414.95549928 energy(sigma->0) = -414.95121773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10830 total energy-change (2. order) :-0.1615132E+00 (-0.3074012E-02) number of electron 674.0000015 magnetization 6.9067090 augmentation part 199.8320809 magnetization 6.3302805 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.209416 electrons x Angstroem Tr[quadrupol] -14408.553998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001283 eV added-field ion interaction -16.915003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31092E+00 rms(broyden)= 0.31092E+00 rms(prec ) = 0.32270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2453 14.2570 3.0178 3.0178 1.9558 1.7284 1.7284 0.9980 0.9980 0.8646 0.8646 0.6658 0.6658 0.5763 0.5634 0.5634 0.3897 0.3897 0.1273 0.3637 0.3288 0.3207 0.2707 0.2416 0.2416 0.2465 0.1931 0.1899 0.1753 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.73589493 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399880.20400310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98364218 PAW double counting = 61954.33505517 -60331.53091568 entropy T*S EENTRO = 0.00584026 eigenvalues EBANDS = -2314.85843602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.11059015 eV energy without entropy = -415.11643041 energy(sigma->0) = -415.11253691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12889 total energy-change (2. order) :-0.6040707E+00 (-0.1186585E-01) number of electron 674.0000015 magnetization 4.3993839 augmentation part 199.8961299 magnetization 3.3382061 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.215086 electrons x Angstroem Tr[quadrupol] -14408.221845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001353 eV added-field ion interaction -19.298168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29706E+00 rms(broyden)= 0.29705E+00 rms(prec ) = 0.31540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 16.2078 3.0226 3.0226 1.8631 1.8631 1.8003 1.0847 1.0847 0.8618 0.8618 0.6645 0.6645 0.5844 0.5844 0.5227 0.3898 0.3898 0.4120 0.1273 0.3263 0.3263 0.3023 0.2414 0.2414 0.2483 0.2483 0.1931 0.1899 0.1753 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.35265948 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399866.65977910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.22058396 PAW double counting = 62020.50561417 -60398.65713293 entropy T*S EENTRO = 0.00680539 eigenvalues EBANDS = -2324.90574397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71466089 eV energy without entropy = -415.72146628 energy(sigma->0) = -415.71692935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11831 total energy-change (2. order) :-0.3441112E+00 (-0.6077634E-02) number of electron 674.0000015 magnetization 1.9547264 augmentation part 199.9292690 magnetization 1.3737253 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.417630 electrons x Angstroem Tr[quadrupol] -14410.276489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005103 eV added-field ion interaction -23.764454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21693E+00 rms(broyden)= 0.21693E+00 rms(prec ) = 0.23584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 18.4612 2.9042 2.9042 1.9938 1.9938 1.6417 1.1799 1.1799 0.8909 0.8909 0.6648 0.6648 0.6481 0.6481 0.4965 0.4965 0.3898 0.3898 0.3647 0.3595 0.1273 0.3182 0.2798 0.2461 0.2415 0.2415 0.2235 0.1931 0.1899 0.1753 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.88262483 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399880.76123966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.70898320 PAW double counting = 62020.69638805 -60399.29492265 entropy T*S EENTRO = 0.00557539 eigenvalues EBANDS = -2305.71851332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05877206 eV energy without entropy = -416.06434745 energy(sigma->0) = -416.06063052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11094 total energy-change (2. order) :-0.2292791E+00 (-0.3382852E-02) number of electron 674.0000015 magnetization 0.4076037 augmentation part 199.9709346 magnetization 0.3331056 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.452212 electrons x Angstroem Tr[quadrupol] -14411.025684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005983 eV added-field ion interaction -32.478472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25130E+00 rms(broyden)= 0.25130E+00 rms(prec ) = 0.30054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3804 20.4177 2.7664 2.7664 2.1791 2.1791 1.4679 1.3136 1.3136 0.9261 0.9261 0.6657 0.6657 0.7066 0.7066 0.3897 0.3897 0.4635 0.4635 0.4755 0.3628 0.1273 0.3140 0.2962 0.2555 0.2412 0.2412 0.2477 0.1931 0.1899 0.1697 0.1749 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.16772667 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399886.73794458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37243186 PAW double counting = 62013.06644671 -60391.88732886 entropy T*S EENTRO = 0.00380254 eigenvalues EBANDS = -2290.69551758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28805113 eV energy without entropy = -416.29185368 energy(sigma->0) = -416.28931865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10645 total energy-change (2. order) :-0.3598130E-01 (-0.2048000E-02) number of electron 674.0000015 magnetization 0.7463842 augmentation part 200.0199053 magnetization 0.9770489 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.491334 electrons x Angstroem Tr[quadrupol] -14411.738851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007063 eV added-field ion interaction -23.560549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23268E+00 rms(broyden)= 0.23268E+00 rms(prec ) = 0.28372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 20.8357 2.7772 2.7772 2.2451 2.2451 1.4486 1.3826 1.3826 0.9334 0.9334 0.6667 0.6667 0.7033 0.7033 0.5562 0.4819 0.4819 0.3896 0.3896 0.3995 0.1273 0.3242 0.3242 0.2923 0.2406 0.2406 0.2461 0.2461 0.1931 0.1899 0.1753 0.1699 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.08456959 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399877.67388016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.17331242 PAW double counting = 62018.17074423 -60397.28961746 entropy T*S EENTRO = 0.00357172 eigenvalues EBANDS = -2308.21506488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32403243 eV energy without entropy = -416.32760415 energy(sigma->0) = -416.32522301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10482 total energy-change (2. order) :-0.1361380E+00 (-0.1124705E-02) number of electron 674.0000015 magnetization 1.5027834 augmentation part 200.0445453 magnetization 1.6560014 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.437613 electrons x Angstroem Tr[quadrupol] -14411.246636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005603 eV added-field ion interaction -15.761811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19999E+00 rms(broyden)= 0.19999E+00 rms(prec ) = 0.25053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3733 21.0646 2.7991 2.7991 2.3278 2.3278 1.5037 1.4393 1.4393 0.9412 0.9412 0.8005 0.8005 0.6663 0.6663 0.5762 0.5762 0.5686 0.3898 0.3898 0.4271 0.1273 0.3479 0.3162 0.3162 0.2741 0.2484 0.2412 0.2412 0.2392 0.1931 0.1899 0.1753 0.1705 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.88476743 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399859.33440037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.94341308 PAW double counting = 62029.07189238 -60408.32355767 entropy T*S EENTRO = 0.00367746 eigenvalues EBANDS = -2334.12829485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46017043 eV energy without entropy = -416.46384789 energy(sigma->0) = -416.46139625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) :-0.1543561E+00 (-0.1886439E-02) number of electron 674.0000015 magnetization 1.8734402 augmentation part 200.0728210 magnetization 1.8538604 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.361565 electrons x Angstroem Tr[quadrupol] -14409.565274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003825 eV added-field ion interaction -20.574182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13214E+00 rms(broyden)= 0.13214E+00 rms(prec ) = 0.15970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 21.0337 2.8095 2.8095 2.3556 2.3556 1.5979 1.4470 1.4470 1.0014 1.0014 0.8518 0.8518 0.6651 0.6651 0.5846 0.5846 0.5404 0.3898 0.3898 0.4152 0.4152 0.3565 0.1273 0.3080 0.3080 0.2655 0.2475 0.2413 0.2413 0.2356 0.1931 0.1899 0.1753 0.1702 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.07417396 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399824.98659652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66239343 PAW double counting = 62041.31161595 -60420.63267898 entropy T*S EENTRO = 0.00293054 eigenvalues EBANDS = -2363.46869698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61452650 eV energy without entropy = -416.61745703 energy(sigma->0) = -416.61550334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10893 total energy-change (2. order) :-0.1760073E+00 (-0.9908629E-03) number of electron 674.0000015 magnetization 1.8656893 augmentation part 200.0940853 magnetization 1.7444463 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.286063 electrons x Angstroem Tr[quadrupol] -14408.404805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002394 eV added-field ion interaction -18.838421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10618E+00 rms(broyden)= 0.10618E+00 rms(prec ) = 0.12449E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3502 21.1813 2.7857 2.7857 2.4358 2.4358 1.9351 1.3592 1.3592 1.0882 1.0882 0.8607 0.8607 0.6650 0.6650 0.5960 0.5960 0.5210 0.5210 0.5292 0.3897 0.3897 0.3742 0.1273 0.3220 0.3220 0.2907 0.2611 0.2476 0.2413 0.2413 0.2355 0.1931 0.1899 0.1753 0.1702 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.81136641 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399797.99101121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39769867 PAW double counting = 62046.11829747 -60425.45524026 entropy T*S EENTRO = 0.00248395 eigenvalues EBANDS = -2392.09646097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79053384 eV energy without entropy = -416.79301779 energy(sigma->0) = -416.79136182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10903 total energy-change (2. order) :-0.1251176E+00 (-0.7262247E-03) number of electron 674.0000015 magnetization 1.8165494 augmentation part 200.1169621 magnetization 1.6627945 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.216726 electrons x Angstroem Tr[quadrupol] -14407.425394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction -14.918932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91406E-01 rms(broyden)= 0.91404E-01 rms(prec ) = 0.10637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 21.4364 2.7544 2.7544 2.6593 2.6593 2.2043 1.3252 1.3252 1.1591 1.1591 0.8787 0.8787 0.6660 0.6660 0.6835 0.6835 0.5707 0.5707 0.5347 0.3897 0.3897 0.3956 0.1273 0.3424 0.3127 0.3127 0.2802 0.2472 0.2472 0.2412 0.2412 0.2328 0.1931 0.1899 0.1753 0.1701 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.73187534 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399772.52057073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18617667 PAW double counting = 62047.26858393 -60426.61180366 entropy T*S EENTRO = 0.00265159 eigenvalues EBANDS = -2421.39489669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91565145 eV energy without entropy = -416.91830304 energy(sigma->0) = -416.91653531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11486 total energy-change (2. order) :-0.1166867E+00 (-0.8682657E-03) number of electron 674.0000015 magnetization 1.7458846 augmentation part 200.1426722 magnetization 1.5546881 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.133677 electrons x Angstroem Tr[quadrupol] -14406.247197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000523 eV added-field ion interaction -8.803202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76910E-01 rms(broyden)= 0.76907E-01 rms(prec ) = 0.86562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3491 21.5395 2.7389 2.7389 2.8448 2.8448 2.3043 1.3590 1.3590 1.1665 1.1665 0.8923 0.8923 0.6661 0.6661 0.7346 0.7346 0.5801 0.5801 0.5264 0.3897 0.3897 0.4127 0.1273 0.3582 0.3205 0.3205 0.2907 0.2568 0.2483 0.2412 0.2412 0.2356 0.1931 0.1899 0.2025 0.1753 0.1702 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.84845576 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399741.52494310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97354004 PAW double counting = 62049.85841199 -60429.21360030 entropy T*S EENTRO = 0.00231057 eigenvalues EBANDS = -2458.39884525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03233818 eV energy without entropy = -417.03464875 energy(sigma->0) = -417.03310837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10881 total energy-change (2. order) :-0.7075890E-01 (-0.4248848E-03) number of electron 674.0000015 magnetization 1.6564718 augmentation part 200.1557199 magnetization 1.4460350 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.072351 electrons x Angstroem Tr[quadrupol] -14405.361578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction -4.332877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62460E-01 rms(broyden)= 0.62458E-01 rms(prec ) = 0.68592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 21.5730 3.1047 3.1047 2.7303 2.7303 2.4099 1.4569 1.4569 1.1679 1.1679 0.8926 0.8926 0.7903 0.7903 0.6659 0.6659 0.6003 0.6003 0.4990 0.4990 0.3897 0.3897 0.4071 0.1273 0.3397 0.3172 0.3098 0.2804 0.2485 0.2485 0.2411 0.2411 0.2350 0.1931 0.1899 0.1753 0.1672 0.1701 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.31915050 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399719.69399183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84338258 PAW double counting = 62052.86552325 -60432.22155690 entropy T*S EENTRO = 0.00258886 eigenvalues EBANDS = -2484.64052564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10309708 eV energy without entropy = -417.10568594 energy(sigma->0) = -417.10396004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11756 total energy-change (2. order) :-0.6400415E-01 (-0.7288743E-03) number of electron 674.0000015 magnetization 1.3111038 augmentation part 200.1697960 magnetization 1.0712792 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.020593 electrons x Angstroem Tr[quadrupol] -14403.908540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 1.110372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49944E-01 rms(broyden)= 0.49942E-01 rms(prec ) = 0.51355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 21.6840 3.9508 2.7422 2.7422 2.7955 2.7955 1.5893 1.5893 1.2238 1.2238 0.8761 0.8761 0.8333 0.8333 0.6658 0.6658 0.6560 0.6560 0.5442 0.5442 0.4598 0.3897 0.3897 0.3631 0.1273 0.3377 0.3137 0.3083 0.2775 0.2413 0.2413 0.2474 0.2474 0.2340 0.1931 0.1899 0.1753 0.1701 0.1673 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.76254043 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399686.46331864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70421831 PAW double counting = 62060.58711400 -60439.94988430 entropy T*S EENTRO = 0.00229334 eigenvalues EBANDS = -2523.23239645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16710123 eV energy without entropy = -417.16939457 energy(sigma->0) = -417.16786568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12503 total energy-change (2. order) : 0.1034950E-01 (-0.1175001E-02) number of electron 674.0000015 magnetization 0.8235658 augmentation part 200.1903838 magnetization 0.6035044 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.137670 electrons x Angstroem Tr[quadrupol] -14401.782880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000554 eV added-field ion interaction 5.369325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52131E-01 rms(broyden)= 0.52128E-01 rms(prec ) = 0.58495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 21.9964 5.1321 2.7540 2.7540 2.7363 2.7363 1.6903 1.6903 1.2821 1.2821 0.8832 0.8832 0.8734 0.8734 0.6659 0.6659 0.7846 0.6092 0.5615 0.5615 0.5325 0.3897 0.3897 0.4000 0.1273 0.3561 0.3228 0.3228 0.3001 0.2746 0.2413 0.2413 0.2471 0.2471 0.2341 0.1931 0.1899 0.1753 0.1702 0.1674 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.02095121 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399639.90227831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61471044 PAW double counting = 62072.98950606 -60452.39977739 entropy T*S EENTRO = 0.00230563 eigenvalues EBANDS = -2573.90450148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15675173 eV energy without entropy = -417.15905736 energy(sigma->0) = -417.15752027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11199 total energy-change (2. order) :-0.6462182E-01 (-0.4222857E-03) number of electron 674.0000015 magnetization 0.6129630 augmentation part 200.1986633 magnetization 0.4865289 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.162581 electrons x Angstroem Tr[quadrupol] -14401.011573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000773 eV added-field ion interaction 5.370711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40327E-01 rms(broyden)= 0.40325E-01 rms(prec ) = 0.46538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 22.0922 5.8205 2.7563 2.7563 2.5972 2.5972 2.2044 1.3926 1.3219 1.3219 0.8859 0.8859 0.9546 0.9005 0.9005 0.6658 0.6658 0.6369 0.5800 0.5800 0.5067 0.5067 0.3897 0.3897 0.3911 0.1273 0.3443 0.3193 0.3193 0.2993 0.2741 0.2412 0.2412 0.2469 0.2469 0.2340 0.1931 0.1899 0.1753 0.1701 0.1673 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.02211867 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399623.38943462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51785941 PAW double counting = 62077.85750017 -60457.31553149 entropy T*S EENTRO = 0.00202448 eigenvalues EBANDS = -2590.33824227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22137355 eV energy without entropy = -417.22339804 energy(sigma->0) = -417.22204838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10862 total energy-change (2. order) :-0.6971297E-01 (-0.2204508E-03) number of electron 674.0000015 magnetization 0.3359703 augmentation part 200.1991980 magnetization 0.2550687 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.166235 electrons x Angstroem Tr[quadrupol] -14400.766854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000808 eV added-field ion interaction 4.995431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29603E-01 rms(broyden)= 0.29602E-01 rms(prec ) = 0.32171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4168 22.2150 6.8483 2.7595 2.7595 2.6148 2.5285 2.5285 1.3702 1.3702 1.2798 1.2798 0.8834 0.8834 0.9179 0.9179 0.6658 0.6658 0.6261 0.6074 0.6074 0.5648 0.5648 0.3897 0.3897 0.4144 0.1273 0.3565 0.3333 0.3149 0.3094 0.2855 0.2696 0.2413 0.2413 0.2469 0.2469 0.2339 0.1931 0.1899 0.1753 0.1702 0.1673 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.64680388 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399618.86335735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44473852 PAW double counting = 62081.94592244 -60461.44347443 entropy T*S EENTRO = 0.00209741 eigenvalues EBANDS = -2594.44614911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29108653 eV energy without entropy = -417.29318394 energy(sigma->0) = -417.29178567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11555 total energy-change (2. order) :-0.9616218E-01 (-0.3826255E-03) number of electron 674.0000015 magnetization 0.2076278 augmentation part 200.1965552 magnetization 0.1784053 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.178209 electrons x Angstroem Tr[quadrupol] -14400.357982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000929 eV added-field ion interaction 5.355271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22597E-01 rms(broyden)= 0.22596E-01 rms(prec ) = 0.24840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4376 22.3813 7.8295 2.7591 2.7591 2.7292 2.7292 2.4643 1.5877 1.5877 1.2459 1.2459 0.8823 0.8823 0.9057 0.9057 0.6658 0.6658 0.7138 0.7138 0.5716 0.5716 0.5261 0.5261 0.3897 0.3897 0.3905 0.1273 0.3504 0.3298 0.3180 0.3029 0.2759 0.2573 0.2412 0.2412 0.2467 0.2467 0.2340 0.1931 0.1899 0.1753 0.1702 0.1673 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.00652284 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399611.35657716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34957896 PAW double counting = 62086.37919428 -60465.89820672 entropy T*S EENTRO = 0.00188265 eigenvalues EBANDS = -2602.29197567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38724870 eV energy without entropy = -417.38913136 energy(sigma->0) = -417.38787626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11328 total energy-change (2. order) :-0.5915717E-01 (-0.2399490E-03) number of electron 674.0000015 magnetization 0.0388963 augmentation part 200.1951018 magnetization 0.0302722 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.180528 electrons x Angstroem Tr[quadrupol] -14400.059148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000953 eV added-field ion interaction 5.424948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19681E-01 rms(broyden)= 0.19680E-01 rms(prec ) = 0.21365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4448 22.5458 7.5209 2.5524 2.5524 2.7361 2.3476 1.6680 1.6680 1.3481 0.8634 0.8634 0.9339 0.8477 0.8477 0.6240 0.6240 0.5333 0.5333 0.5277 0.5277 0.4083 0.4083 0.1362 0.3634 0.3261 0.3107 0.3107 0.2991 0.1663 0.1692 0.1717 0.1751 0.1991 0.1900 0.2759 0.2403 0.2500 0.2452 0.2468 0.2338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.07617578 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399606.05614690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28835687 PAW double counting = 62086.18522988 -60465.70001727 entropy T*S EENTRO = 0.00181612 eigenvalues EBANDS = -2607.66415245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44640587 eV energy without entropy = -417.44822199 energy(sigma->0) = -417.44701125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11336 total energy-change (2. order) :-0.1456928E-01 (-0.1602181E-03) number of electron 674.0000015 magnetization 0.1002896 augmentation part 200.1836836 magnetization 0.1289070 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.146382 electrons x Angstroem Tr[quadrupol] -14400.349380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000627 eV added-field ion interaction 4.835593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11424E-01 rms(broyden)= 0.11421E-01 rms(prec ) = 0.12464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4532 22.2899 8.5814 2.5572 2.5572 2.8253 2.2061 2.2061 1.4925 1.4925 0.8640 0.8640 0.9302 0.8374 0.8374 0.6526 0.6526 0.5260 0.5260 0.5356 0.5356 0.5308 0.4027 0.1430 0.3760 0.3602 0.3089 0.3089 0.3181 0.2998 0.1663 0.1693 0.1729 0.1748 0.2003 0.1901 0.2754 0.2339 0.2403 0.2498 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.48714667 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399614.39379364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30495107 PAW double counting = 62077.53635432 -60456.97638697 entropy T*S EENTRO = 0.00197029 eigenvalues EBANDS = -2598.84354901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46097516 eV energy without entropy = -417.46294545 energy(sigma->0) = -417.46163192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10902 total energy-change (2. order) :-0.2986484E-01 (-0.7410207E-04) number of electron 674.0000015 magnetization 0.0748459 augmentation part 200.1788851 magnetization 0.0803232 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.145214 electrons x Angstroem Tr[quadrupol] -14400.220787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000617 eV added-field ion interaction 5.230286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11113E-01 rms(broyden)= 0.11113E-01 rms(prec ) = 0.14140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4560 22.2789 9.1500 2.5617 2.5617 2.8575 2.3354 2.3354 1.5397 1.5397 0.8615 0.8615 0.8175 0.8175 0.8516 0.8516 0.7054 0.5571 0.5571 0.6012 0.5076 0.5076 0.4222 0.4171 0.3764 0.1433 0.3499 0.3109 0.3109 0.1663 0.1693 0.1729 0.1748 0.2003 0.1901 0.3055 0.2980 0.2747 0.2337 0.2400 0.2458 0.2458 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.88185030 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399612.82783717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28225888 PAW double counting = 62077.08297893 -60456.49981185 entropy T*S EENTRO = 0.00191363 eigenvalues EBANDS = -2600.83452483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49084000 eV energy without entropy = -417.49275364 energy(sigma->0) = -417.49147788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10949 total energy-change (2. order) :-0.3228808E-01 (-0.5268098E-04) number of electron 674.0000015 magnetization -0.0264170 augmentation part 200.1755333 magnetization -0.0246648 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.135311 electrons x Angstroem Tr[quadrupol] -14400.189609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000536 eV added-field ion interaction 4.873599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13667E-01 rms(broyden)= 0.13667E-01 rms(prec ) = 0.19409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 22.4835 9.7329 2.5511 2.5511 2.8903 2.3831 2.3831 1.6942 1.6942 1.0175 1.0175 0.8736 0.8736 0.8367 0.8367 0.7574 0.5603 0.5603 0.5812 0.5054 0.5054 0.5453 0.4056 0.3890 0.1430 0.3620 0.3274 0.3124 0.3124 0.1663 0.1693 0.1725 0.1749 0.1998 0.1901 0.2998 0.2840 0.2741 0.2335 0.2399 0.2455 0.2455 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.52524462 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399613.20906988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25565131 PAW double counting = 62075.56190767 -60454.96350945 entropy T*S EENTRO = 0.00195493 eigenvalues EBANDS = -2600.11763937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52312808 eV energy without entropy = -417.52508301 energy(sigma->0) = -417.52377973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4456360E-01 (-0.4076275E-04) number of electron 674.0000015 magnetization -0.0438568 augmentation part 200.1758773 magnetization -0.0273761 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.122176 electrons x Angstroem Tr[quadrupol] -14400.251476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000437 eV added-field ion interaction 4.765025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11828E-01 rms(broyden)= 0.11828E-01 rms(prec ) = 0.16341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4817 22.5005 10.3806 2.5360 2.5360 2.9317 2.5372 2.5372 1.8027 1.8027 1.1316 1.1316 0.8751 0.8751 0.8334 0.8334 0.7542 0.6073 0.6073 0.5329 0.5329 0.5540 0.4993 0.4993 0.3947 0.3921 0.1404 0.3660 0.3098 0.3098 0.3179 0.3027 0.1662 0.1686 0.1724 0.1749 0.1995 0.1901 0.2769 0.2707 0.2334 0.2400 0.2478 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.41676928 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399614.50577514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21198751 PAW double counting = 62073.41205651 -60452.81494913 entropy T*S EENTRO = 0.00198082 eigenvalues EBANDS = -2598.71209364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56769169 eV energy without entropy = -417.56967251 energy(sigma->0) = -417.56835196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10834 total energy-change (2. order) :-0.3323380E-01 (-0.2684210E-04) number of electron 674.0000015 magnetization -0.0291587 augmentation part 200.1766461 magnetization -0.0116609 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.110347 electrons x Angstroem Tr[quadrupol] -14400.327522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000356 eV added-field ion interaction 4.632908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95809E-02 rms(broyden)= 0.95807E-02 rms(prec ) = 0.12957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3733 19.3322 7.2919 2.4027 2.4027 2.5055 2.3376 2.3376 1.3895 1.3895 1.1139 1.1139 0.9006 0.9006 0.7696 0.7696 0.5622 0.5622 0.5834 0.5834 0.4886 0.4482 0.1011 0.4027 0.3734 0.3402 0.1663 0.1688 0.1721 0.1751 0.1898 0.3134 0.3105 0.2994 0.2188 0.2744 0.2679 0.2332 0.2461 0.2461 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.28473287 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399615.99564769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17981226 PAW double counting = 62072.38148201 -60451.79201597 entropy T*S EENTRO = 0.00202640 eigenvalues EBANDS = -2597.08364747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60092549 eV energy without entropy = -417.60295189 energy(sigma->0) = -417.60160096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10389 total energy-change (2. order) :-0.3305017E-02 (-0.1173515E-04) number of electron 674.0000015 magnetization 0.0129507 augmentation part 200.1771586 magnetization 0.0272169 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.103142 electrons x Angstroem Tr[quadrupol] -14400.464131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000311 eV added-field ion interaction 4.638137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49521E-02 rms(broyden)= 0.49515E-02 rms(prec ) = 0.54257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 19.2574 8.0535 2.4277 2.4277 2.5118 2.4267 2.4267 1.4230 1.4230 1.1168 1.1168 0.8971 0.8971 0.7885 0.7885 0.6107 0.6107 0.5595 0.5595 0.5044 0.0936 0.4720 0.4342 0.4027 0.3665 0.1662 0.1685 0.1722 0.1751 0.1899 0.3334 0.3062 0.3062 0.2967 0.2191 0.2749 0.2640 0.2333 0.2453 0.2453 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.29000681 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399618.44208370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17752270 PAW double counting = 62072.70112448 -60452.12589241 entropy T*S EENTRO = 0.00203018 eigenvalues EBANDS = -2594.62927066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60423051 eV energy without entropy = -417.60626069 energy(sigma->0) = -417.60490723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9541 total energy-change (2. order) :-0.8230636E-02 (-0.9656527E-05) number of electron 674.0000015 magnetization 0.0179373 augmentation part 200.1759174 magnetization 0.0203140 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.098506 electrons x Angstroem Tr[quadrupol] -14400.497464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000284 eV added-field ion interaction 4.723601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36668E-02 rms(broyden)= 0.36666E-02 rms(prec ) = 0.41237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 19.2597 8.6486 2.4676 2.4676 2.6479 2.4924 2.4924 1.4643 1.4643 1.1161 1.1161 0.9135 0.9135 0.8794 0.7854 0.7854 0.5632 0.5632 0.5743 0.5743 0.4892 0.0912 0.4343 0.4025 0.3931 0.3525 0.1662 0.1684 0.1722 0.1748 0.1899 0.2121 0.3205 0.3064 0.2975 0.2737 0.2764 0.2334 0.2540 0.2453 0.2453 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.37549781 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399619.25979492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17255930 PAW double counting = 62072.60534683 -60452.02694992 entropy T*S EENTRO = 0.00197547 eigenvalues EBANDS = -2593.90342782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61246114 eV energy without entropy = -417.61443662 energy(sigma->0) = -417.61311963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8912 total energy-change (2. order) :-0.4081764E-02 (-0.7725321E-05) number of electron 674.0000015 magnetization 0.0121728 augmentation part 200.1756640 magnetization 0.0111282 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.091996 electrons x Angstroem Tr[quadrupol] -14400.565848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000248 eV added-field ion interaction 4.685877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21614E-02 rms(broyden)= 0.21611E-02 rms(prec ) = 0.24201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 19.2115 9.5952 2.4475 2.4475 2.8329 2.5040 2.5040 1.6926 1.2409 1.2409 1.1840 1.1840 0.9025 0.9025 0.7928 0.7928 0.5714 0.5714 0.5850 0.5850 0.5701 0.4967 0.0951 0.4422 0.4025 0.3706 0.3406 0.1662 0.1686 0.1720 0.1749 0.1899 0.3194 0.3053 0.2981 0.2122 0.2747 0.2716 0.2335 0.2430 0.2470 0.2470 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.33781035 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399620.63327733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17109032 PAW double counting = 62071.88862207 -60451.30559838 entropy T*S EENTRO = 0.00200436 eigenvalues EBANDS = -2592.49952641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61654291 eV energy without entropy = -417.61854727 energy(sigma->0) = -417.61721103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7899 total energy-change (2. order) :-0.1630586E-02 (-0.3432486E-05) number of electron 674.0000015 magnetization 0.0090968 augmentation part 200.1757629 magnetization 0.0078922 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.089505 electrons x Angstroem Tr[quadrupol] -14400.601875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction 4.826067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16121E-02 rms(broyden)= 0.16119E-02 rms(prec ) = 0.17509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4079 19.1648 10.2874 2.4348 2.4348 2.9406 2.5476 2.5476 1.8391 1.3251 1.3251 1.2069 1.2069 0.8937 0.8937 0.7977 0.7977 0.7056 0.5674 0.5674 0.5834 0.5834 0.4999 0.0968 0.4438 0.4102 0.3838 0.3647 0.1662 0.1686 0.1719 0.1749 0.1899 0.3343 0.2113 0.3145 0.3061 0.2966 0.2749 0.2698 0.2335 0.2436 0.2477 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.47801342 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399621.16464673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17046902 PAW double counting = 62071.74474534 -60451.15980879 entropy T*S EENTRO = 0.00202144 eigenvalues EBANDS = -2592.11129929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61817349 eV energy without entropy = -417.62019493 energy(sigma->0) = -417.61884730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7421 total energy-change (2. order) :-0.1051692E-02 (-0.2421409E-05) number of electron 674.0000015 magnetization -0.0069974 augmentation part 200.1760561 magnetization -0.0084326 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.088204 electrons x Angstroem Tr[quadrupol] -14400.640696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000228 eV added-field ion interaction 5.282258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10591E-02 rms(broyden)= 0.10589E-02 rms(prec ) = 0.12080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 14.8667 9.9207 3.4248 2.4424 2.4424 2.3684 1.7816 1.7816 1.5917 1.0432 1.0432 0.7751 0.7751 0.8819 0.6865 0.6126 0.6126 0.5994 0.5994 0.5852 0.0861 0.4292 0.4013 0.3715 0.3460 0.1907 0.1660 0.1680 0.1746 0.1723 0.3260 0.3113 0.2997 0.2749 0.2692 0.2477 0.2477 0.2473 0.2341 0.2341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.93421109 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399621.46436021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17002195 PAW double counting = 62071.94211256 -60451.35757495 entropy T*S EENTRO = 0.00200831 eigenvalues EBANDS = -2592.26797604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61922518 eV energy without entropy = -417.62123349 energy(sigma->0) = -417.61989462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6931 total energy-change (2. order) :-0.6037070E-03 (-0.1464478E-05) number of electron 674.0000015 magnetization -0.0032157 augmentation part 200.1762511 magnetization -0.0013358 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.086007 electrons x Angstroem Tr[quadrupol] -14400.691271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000216 eV added-field ion interaction 5.663909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10901E-02 rms(broyden)= 0.10899E-02 rms(prec ) = 0.12673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3427 14.9034 9.9467 3.6362 2.4377 2.4377 2.3630 1.8479 1.7373 1.6467 1.1654 1.0617 0.9219 0.7822 0.7822 0.7264 0.6228 0.6228 0.6392 0.6019 0.6019 0.0870 0.4492 0.4111 0.3970 0.3659 0.1906 0.1660 0.1679 0.1746 0.1720 0.3325 0.3139 0.2997 0.2333 0.2333 0.2476 0.2476 0.2474 0.2862 0.2745 0.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.31587317 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399622.00062515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16966448 PAW double counting = 62071.98107824 -60451.39830474 entropy T*S EENTRO = 0.00201074 eigenvalues EBANDS = -2592.11185773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61982889 eV energy without entropy = -417.62183963 energy(sigma->0) = -417.62049914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6428 total energy-change (2. order) :-0.4510461E-03 (-0.7861379E-06) number of electron 674.0000015 magnetization 0.0063196 augmentation part 200.1761991 magnetization 0.0071414 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.084593 electrons x Angstroem Tr[quadrupol] -14400.641912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction 4.308834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68401E-03 rms(broyden)= 0.68368E-03 rms(prec ) = 0.91612E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 14.8730 9.9772 3.9727 2.4264 2.4264 2.2402 2.2402 1.8488 1.7127 1.1822 1.1822 0.8016 0.8016 0.9086 0.7313 0.7313 0.6035 0.6035 0.6055 0.6055 0.6129 0.0876 0.4237 0.3956 0.3923 0.3551 0.1906 0.1660 0.1679 0.1745 0.1719 0.3294 0.3122 0.2997 0.2331 0.2331 0.2476 0.2476 0.2488 0.2755 0.2630 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.96080558 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399622.41469844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17012787 PAW double counting = 62072.09928112 -60451.51742077 entropy T*S EENTRO = 0.00200678 eigenvalues EBANDS = -2590.34271418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62027994 eV energy without entropy = -417.62228672 energy(sigma->0) = -417.62094886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5757 total energy-change (2. order) :-0.3158188E-03 (-0.6340562E-06) number of electron 674.0000015 magnetization 0.0002717 augmentation part 200.1760506 magnetization -0.0009386 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.083644 electrons x Angstroem Tr[quadrupol] -14400.646487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction 4.010905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52589E-03 rms(broyden)= 0.52547E-03 rms(prec ) = 0.57194E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 14.8467 9.8494 4.2343 2.4568 2.4568 2.3222 2.3222 1.8329 1.7072 1.2842 1.0181 1.0181 1.0194 0.7689 0.7689 0.6817 0.6817 0.6012 0.6012 0.5820 0.5820 0.5705 0.0840 0.4059 0.3966 0.3815 0.3542 0.1905 0.1660 0.1679 0.1749 0.1715 0.3255 0.3121 0.2996 0.2755 0.2319 0.2319 0.2688 0.2471 0.2471 0.2493 0.2574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.66288139 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399622.85939579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17103345 PAW double counting = 62072.19940146 -60451.61767391 entropy T*S EENTRO = 0.00201190 eigenvalues EBANDS = -2589.60118636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62059576 eV energy without entropy = -417.62260765 energy(sigma->0) = -417.62126639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4066 total energy-change (2. order) :-0.1302225E-03 (-0.1901285E-06) number of electron 674.0000015 magnetization -0.0015942 augmentation part 200.1759675 magnetization -0.0015903 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.082989 electrons x Angstroem Tr[quadrupol] -14400.659459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction 3.979492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24420E-03 rms(broyden)= 0.24333E-03 rms(prec ) = 0.29161E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 14.8290 9.9085 4.4116 2.4837 2.4837 2.4326 2.4326 1.8043 1.8043 1.3506 1.0825 1.0825 0.9660 0.7781 0.7781 0.6886 0.6886 0.6203 0.6203 0.5978 0.5978 0.5897 0.0845 0.4327 0.4041 0.4041 0.3734 0.3572 0.1904 0.1659 0.1679 0.1748 0.1714 0.3253 0.3093 0.2995 0.2754 0.2692 0.2305 0.2321 0.2554 0.2469 0.2469 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.63147189 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399623.15842692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17159776 PAW double counting = 62072.14703265 -60451.56477319 entropy T*S EENTRO = 0.00200904 eigenvalues EBANDS = -2589.27196931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62072598 eV energy without entropy = -417.62273501 energy(sigma->0) = -417.62139566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3781 total energy-change (2. order) :-0.9968803E-04 (-0.1340168E-06) number of electron 674.0000015 magnetization 0.0040321 augmentation part 200.1759383 magnetization 0.0044399 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.082503 electrons x Angstroem Tr[quadrupol] -14400.680030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000199 eV added-field ion interaction 4.202369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35075E-03 rms(broyden)= 0.35015E-03 rms(prec ) = 0.46216E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 10.7587 9.7577 4.4402 2.4481 2.4481 1.8783 1.8783 1.4804 1.4804 1.3417 1.0323 1.0323 0.8298 0.6102 0.6102 0.0691 0.6449 0.6449 0.6236 0.6236 0.5744 0.5424 0.1759 0.1654 0.1672 0.1709 0.3944 0.3756 0.3756 0.3535 0.3259 0.3098 0.2974 0.2771 0.2289 0.2338 0.2696 0.2547 0.2468 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.85435075 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399623.34927938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17189632 PAW double counting = 62072.10582774 -60451.52336004 entropy T*S EENTRO = 0.00201088 eigenvalues EBANDS = -2589.30460405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62082567 eV energy without entropy = -417.62283654 energy(sigma->0) = -417.62149596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4008 total energy-change (2. order) :-0.7469342E-04 (-0.1420198E-06) number of electron 674.0000015 magnetization 0.0027483 augmentation part 200.1759054 magnetization 0.0019111 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.082237 electrons x Angstroem Tr[quadrupol] -14400.697267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000198 eV added-field ion interaction 4.434187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34117E-03 rms(broyden)= 0.34056E-03 rms(prec ) = 0.44455E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2657 10.8204 9.6380 4.8896 2.4258 2.4258 1.5218 1.5218 1.9544 1.8686 1.5548 1.3337 0.9619 0.8449 0.5883 0.5883 0.0657 0.6597 0.6597 0.5991 0.5722 0.5722 0.5242 0.4747 0.1758 0.1654 0.1672 0.1709 0.3830 0.3830 0.3606 0.3338 0.3236 0.3097 0.2970 0.2278 0.2771 0.2340 0.2694 0.2542 0.2469 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.08617039 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399623.48193275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17215192 PAW double counting = 62072.13608982 -60451.55387292 entropy T*S EENTRO = 0.00200922 eigenvalues EBANDS = -2589.40384814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62090036 eV energy without entropy = -417.62290958 energy(sigma->0) = -417.62157010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3170 total energy-change (2. order) :-0.2663431E-04 (-0.5668261E-07) number of electron 674.0000015 magnetization 0.0000633 augmentation part 200.1759233 magnetization -0.0004985 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.081968 electrons x Angstroem Tr[quadrupol] -14400.704288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction 4.419696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14169E-03 rms(broyden)= 0.14021E-03 rms(prec ) = 0.16129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 11.2583 9.4599 4.9750 2.4718 2.4718 2.0808 1.5184 1.5184 1.8708 1.7891 1.3396 1.0267 0.8411 0.6076 0.6076 0.7843 0.0743 0.5977 0.5977 0.6446 0.6149 0.5366 0.4959 0.4959 0.1758 0.1654 0.1702 0.1673 0.3850 0.3803 0.3596 0.3354 0.3241 0.3058 0.2968 0.2771 0.2266 0.2694 0.2337 0.2517 0.2462 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.07168075 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399623.63413631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17229855 PAW double counting = 62072.08860276 -60451.50652099 entropy T*S EENTRO = 0.00201161 eigenvalues EBANDS = -2589.23719546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62092699 eV energy without entropy = -417.62293860 energy(sigma->0) = -417.62159753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3244 total energy-change (2. order) :-0.9880299E-05 (-0.4472528E-07) number of electron 674.0000015 magnetization 0.0000633 augmentation part 200.1759233 magnetization -0.0004985 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.081812 electrons x Angstroem Tr[quadrupol] -14400.720361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction 4.655354 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.30733900 Ewald energy TEWEN = 349759.47169879 -Hartree energ DENC = -399623.71097989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17230114 PAW double counting = 62072.04593057 -60451.46389156 entropy T*S EENTRO = 0.00201099 eigenvalues EBANDS = -2589.39597922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62093687 eV energy without entropy = -417.62294787 energy(sigma->0) = -417.62160720 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9374 2 -73.9364 3 -73.9388 4 -73.9331 5 -73.9307 6 -73.9155 7 -73.9334 8 -73.9305 9 -73.9172 10 -73.9310 11 -73.9335 12 -73.9328 13 -73.9165 14 -73.9305 15 -73.9307 16 -73.9129 17 -74.4511 18 -74.4438 19 -74.4538 20 -74.4398 21 -74.4494 22 -74.4405 23 -74.4454 24 -74.4169 25 -74.4494 26 -74.4529 27 -74.4400 28 -74.4224 29 -74.4640 30 -74.4583 31 -74.4180 32 -74.4593 33 -74.4319 34 -74.4238 35 -74.4443 36 -74.4328 37 -74.4291 38 -74.4351 39 -74.4354 40 -74.4288 41 -74.4294 42 -74.4390 43 -74.4356 44 -74.4344 45 -74.4319 46 -74.4385 47 -74.4338 48 -74.4260 49 -73.9724 50 -73.9021 51 -74.2413 52 -73.9101 53 -73.9040 54 -73.9258 55 -73.8996 56 -73.9409 57 -73.9044 58 -73.9054 59 -73.9216 60 -73.9349 61 -73.9350 62 -73.9184 63 -73.9422 64 -73.9343 65 -41.2618 66 -40.9619 67 -39.8963 68 -40.7396 69 -77.8639 70 -77.2139 71 -75.8883 72 -76.3135 73 -94.3894 E-fermi : -0.2619 XC(G=0): -5.1758 alpha+bet : -5.3769 Fermi energy: -0.2618516371 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1913 1.00000 2 -22.3870 1.00000 3 -21.5509 1.00000 4 -20.5553 1.00000 5 -10.2624 1.00000 6 -9.9689 1.00000 7 -9.8847 1.00000 8 -9.6034 1.00000 9 -8.5222 1.00000 10 -8.0545 1.00000 11 -8.0496 1.00000 12 -8.0481 1.00000 13 -8.0462 1.00000 14 -8.0394 1.00000 15 -8.0391 1.00000 16 -7.5593 1.00000 17 -7.3901 1.00000 18 -7.3529 1.00000 19 -7.1366 1.00000 20 -7.1150 1.00000 21 -7.1108 1.00000 22 -7.0388 1.00000 23 -6.9730 1.00000 24 -6.9689 1.00000 25 -6.9680 1.00000 26 -6.9532 1.00000 27 -6.9509 1.00000 28 -6.9499 1.00000 29 -6.9479 1.00000 30 -6.9466 1.00000 31 -6.7826 1.00000 32 -6.5113 1.00000 33 -6.5071 1.00000 34 -6.5015 1.00000 35 -6.2978 1.00000 36 -6.2167 1.00000 37 -6.2100 1.00000 38 -6.2062 1.00000 39 -6.2045 1.00000 40 -6.2036 1.00000 41 -6.2030 1.00000 42 -6.2004 1.00000 43 -6.2000 1.00000 44 -6.1991 1.00000 45 -6.1977 1.00000 46 -6.1966 1.00000 47 -6.1945 1.00000 48 -6.1923 1.00000 49 -6.1900 1.00000 50 -6.1887 1.00000 51 -6.1840 1.00000 52 -6.1033 1.00000 53 -6.1000 1.00000 54 -6.0983 1.00000 55 -6.0591 1.00000 56 -6.0518 1.00000 57 -6.0420 1.00000 58 -6.0385 1.00000 59 -6.0363 1.00000 60 -6.0329 1.00000 61 -5.9076 1.00000 62 -5.8459 1.00000 63 -5.8424 1.00000 64 -5.8402 1.00000 65 -5.8355 1.00000 66 -5.8285 1.00000 67 -5.7631 1.00000 68 -5.7236 1.00000 69 -5.7191 1.00000 70 -5.7172 1.00000 71 -5.7142 1.00000 72 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-.234E+01 -.506E-04 -.335E-03 0.946E-03 ----------------------------------------------------------------------------------------------- -.167E+02 0.875E+01 0.288E+02 0.114E-12 -.171E-12 0.637E-11 0.167E+02 -.875E+01 -.288E+02 -.832E-03 -.711E-03 -.102E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08708 6.40155 29.04289 -0.006580 0.006560 -0.105317 9.70145 8.80149 29.04282 -0.001032 -0.004096 -0.108334 8.31586 6.40152 29.04305 0.004947 0.007382 -0.104649 6.92971 8.80178 29.04163 -0.002950 0.004265 -0.131297 12.47266 4.00066 29.04293 -0.002447 -0.000894 -0.089797 11.08624 1.60007 29.04138 -0.007791 0.001736 -0.125322 9.70139 4.00081 29.04166 -0.000728 -0.003161 -0.127722 2.77169 1.60037 29.04286 -0.004803 0.004776 -0.095183 15.24487 8.80275 29.04181 -0.002552 0.010184 -0.121622 13.85890 6.40208 29.04299 -0.003899 0.004970 -0.090066 12.47326 8.80184 29.04170 0.001145 0.004254 -0.123813 5.54400 6.40192 29.04320 -0.000299 0.006342 -0.092674 8.31652 1.60010 29.04151 0.006895 -0.000844 -0.126258 6.93035 4.00080 29.04313 0.002518 0.001321 -0.094585 5.54443 1.60016 29.04298 0.000436 -0.000624 -0.092241 4.15799 4.00098 29.04195 -0.004706 0.001770 -0.103865 12.47288 7.20011 2.27127 0.001770 -0.015239 0.040624 11.08801 4.80138 2.27094 0.011173 -0.002563 0.034880 9.70156 7.20091 2.27349 0.003383 -0.005945 0.071110 2.77441 4.79880 2.27671 0.019794 -0.019754 0.106693 11.08645 9.60143 2.27100 -0.007622 -0.004045 0.037304 4.15698 2.40287 2.27576 -0.008274 0.014257 0.095984 2.77305 0.00021 2.27049 0.010585 0.001532 0.028424 1.39037 2.40255 2.27384 0.047754 0.021081 0.070891 8.31591 4.80167 2.27060 0.002549 -0.000493 0.029993 6.93045 7.20113 2.27085 0.004293 -0.003569 0.038373 5.54121 4.79932 2.27493 -0.019264 -0.015970 0.079267 4.15790 7.19756 2.27244 -0.000403 -0.042594 0.052282 9.70244 2.39911 2.27084 0.013914 -0.007716 0.036915 8.31642 0.00071 2.27095 0.004003 0.000700 0.033807 6.92669 2.40167 2.27210 -0.034260 0.012224 0.046552 11.08715 0.00085 2.27041 0.009032 0.004301 0.024099 5.53439 3.19837 4.53589 0.009375 -0.000291 0.065172 4.16024 5.58847 4.54206 0.004369 0.009033 0.071000 2.78520 3.20200 4.54983 -0.006881 -0.005926 0.068197 12.47392 5.59677 4.52430 -0.003111 -0.000204 0.070089 6.93585 0.79665 4.51786 0.001235 0.003042 0.057691 11.09192 7.99642 4.52181 0.005214 0.005736 0.054413 4.15944 0.79145 4.52182 0.000030 0.000427 0.068231 13.86435 7.99719 4.51705 0.001956 0.002371 0.055885 9.70309 5.59305 4.52525 -0.001122 -0.007974 0.055333 8.32195 3.18935 4.51197 -0.005985 0.001062 0.056408 6.93411 5.59983 4.51852 0.002667 -0.002515 0.063412 11.09225 3.19314 4.51765 -0.004037 -0.001631 0.061757 8.31590 7.99620 4.52327 -0.008054 0.003485 0.054500 1.38615 0.79754 4.51698 -0.001327 -0.000752 0.056969 5.54229 7.99997 4.51494 -0.001143 -0.000115 0.054486 9.70407 0.79479 4.52816 0.001767 0.002061 0.048704 6.95760 3.98653 6.78261 -0.007731 -0.000552 -0.024268 5.55682 1.56569 6.81274 -0.004170 0.008629 0.004519 4.16061 3.98124 6.87882 -0.005750 0.001592 -0.052934 8.32344 1.58503 6.83285 -0.001331 0.000426 -0.001734 5.55940 6.40790 6.81149 -0.009444 -0.011198 0.009807 15.24889 8.79134 6.82578 0.001964 0.003769 -0.008289 13.85191 6.40440 6.81912 0.005917 -0.007509 -0.001239 12.47908 8.78771 6.82287 -0.002487 0.001193 -0.009245 2.76690 1.56686 6.81513 0.005718 0.011308 0.005717 12.45567 3.99078 6.81902 0.009670 -0.001749 -0.002260 11.08944 1.58729 6.82543 -0.004418 -0.001880 -0.002794 9.70867 3.98812 6.82770 -0.000201 0.002974 -0.005260 9.70554 8.78245 6.82407 -0.004496 0.000903 -0.010162 8.32358 6.39075 6.83696 -0.003189 -0.002561 0.011070 6.93335 8.78814 6.82222 0.001215 -0.001831 -0.011067 11.08735 6.39080 6.82662 -0.001291 -0.001534 -0.010731 7.22260 3.37853 9.61128 0.088531 0.078750 -0.111120 7.22625 4.90586 9.22915 0.018840 -0.135234 -0.120072 5.17631 4.13992 9.38918 -0.129194 -0.019395 -0.154301 3.78377 4.90243 9.32295 -0.096369 0.079206 0.035987 6.74676 4.22344 9.76643 -0.232680 0.081724 -0.939218 4.20944 4.04824 9.11866 -0.117134 -0.068795 0.039700 8.47764 4.48522 11.73747 -0.300250 0.297764 0.363329 6.45173 5.72064 12.49697 -0.590056 1.701417 0.278095 7.04183 4.52403 12.00827 1.346804 -2.005374 0.659766 ----------------------------------------------------------------------------------- total drift: -0.000304 0.000102 0.001289 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.2796167387 eV energy without entropy= -455.2816277301 energy(sigma->0) = -455.28028707 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.216 7.203 7.795 2 0.376 0.216 7.203 7.795 3 0.376 0.216 7.203 7.795 4 0.376 0.215 7.204 7.795 5 0.376 0.215 7.203 7.794 6 0.376 0.215 7.205 7.796 7 0.376 0.215 7.203 7.795 8 0.376 0.215 7.203 7.794 9 0.376 0.215 7.205 7.796 10 0.376 0.215 7.203 7.794 11 0.376 0.215 7.204 7.795 12 0.376 0.215 7.203 7.794 13 0.376 0.215 7.205 7.796 14 0.376 0.215 7.203 7.794 15 0.375 0.215 7.203 7.794 16 0.376 0.215 7.204 7.795 17 0.367 0.276 7.198 7.840 18 0.366 0.275 7.199 7.840 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 7.840 22 0.366 0.275 7.198 7.839 23 0.366 0.276 7.199 7.841 24 0.366 0.274 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 0.276 7.196 7.839 30 0.367 0.276 7.197 7.839 31 0.366 0.275 7.202 7.842 32 0.367 0.276 7.197 7.839 33 0.366 0.274 7.197 7.838 34 0.365 0.273 7.197 7.836 35 0.366 0.274 7.194 7.834 36 0.366 0.273 7.198 7.837 37 0.366 0.273 7.199 7.838 38 0.365 0.273 7.198 7.837 39 0.366 0.274 7.198 7.838 40 0.366 0.274 7.199 7.839 41 0.365 0.272 7.199 7.836 42 0.367 0.274 7.198 7.839 43 0.366 0.274 7.199 7.839 44 0.366 0.274 7.198 7.838 45 0.365 0.273 7.199 7.837 46 0.366 0.274 7.198 7.838 47 0.366 0.274 7.199 7.839 48 0.366 0.274 7.199 7.839 49 0.378 0.223 7.215 7.816 50 0.375 0.214 7.210 7.799 51 0.355 0.239 7.167 7.761 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.801 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.209 7.795 58 0.375 0.213 7.208 7.796 59 0.376 0.215 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 7.203 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 1.150 0.612 0.349 2.111 66 1.135 0.617 0.340 2.092 67 1.135 0.727 0.335 2.196 68 1.171 0.626 0.351 2.149 69 0.147 0.643 0.000 0.791 70 0.147 0.640 0.000 0.787 71 0.154 0.624 0.000 0.779 72 0.155 0.627 0.000 0.782 73 0.523 0.697 0.118 1.338 -------------------------------------------------- tot 29.44 21.51 462.34 513.29 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.000 0.000 2 0.000 0.000 0.000 0.000 3 0.000 0.000 0.000 0.000 4 0.000 0.000 0.000 0.000 5 0.000 0.000 0.000 0.000 6 0.000 0.000 0.000 0.000 7 0.000 0.000 0.000 0.000 8 0.000 0.000 0.000 0.000 9 0.000 0.000 0.000 0.000 10 0.000 0.000 0.000 0.000 11 0.000 0.000 0.000 0.000 12 0.000 0.000 0.000 0.000 13 0.000 0.000 0.000 0.000 14 0.000 0.000 0.000 0.000 15 0.000 0.000 0.000 0.000 16 0.000 0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 0.000 0.000 0.000 0.000 19 0.000 -0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 0.000 0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 0.000 0.000 0.000 24 0.000 0.000 0.000 0.000 25 0.000 0.000 0.000 0.000 26 0.000 0.000 0.000 0.000 27 0.000 0.000 0.000 0.000 28 0.000 0.000 0.000 0.000 29 0.000 -0.000 0.000 0.000 30 0.000 0.000 0.000 0.000 31 0.000 0.000 0.000 0.000 32 0.000 0.000 0.000 0.000 33 0.000 -0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 0.000 0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 0.000 0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 0.000 -0.000 -0.000 -0.000 50 0.000 -0.000 -0.000 -0.000 51 0.000 -0.000 0.000 0.000 52 0.000 0.000 0.000 0.000 53 0.000 -0.000 -0.000 -0.000 54 0.000 0.000 0.000 0.000 55 0.000 -0.000 0.000 0.000 56 0.000 -0.000 -0.000 -0.000 57 0.000 -0.000 -0.000 -0.000 58 0.000 -0.000 0.000 0.000 59 0.000 -0.000 0.000 0.000 60 0.000 -0.000 0.000 0.000 61 0.000 -0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 -0.000 -0.000 -0.000 64 0.000 -0.000 0.000 0.000 65 -0.000 -0.000 -0.000 -0.000 66 -0.000 -0.000 -0.000 -0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 0.000 69 0.000 -0.000 0.000 -0.000 70 0.000 0.000 -0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5743.037 User time (sec): 4685.715 System time (sec): 1057.322 Elapsed time (sec): 5748.227 Maximum memory used (kb): 220908. Average memory used (kb): N/A Minor page faults: 151556 Major page faults: 0 Voluntary context switches: 3534