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 2024.10.02 13:53:58 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- 3 2.77 2 2.77 5 2.77 10 2.77 11 2.77 7 2.77 17 2.77 18 2.77 19 2.77 2 0.417 0.917 1.000- 8 2.77 1 2.77 3 2.77 4 2.77 15 2.77 11 2.77 21 2.77 23 2.77 19 2.77 3 0.417 0.667 1.000- 14 2.77 1 2.77 7 2.77 12 2.77 2 2.77 4 2.77 25 2.77 26 2.77 19 2.77 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.77 26 2.77 32 2.77 5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.77 24 2.77 20 2.77 6 0.917 0.167 1.000- 13 2.77 9 2.77 4 2.77 7 2.77 5 2.77 8 2.77 29 2.77 32 2.77 24 2.77 7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 13 2.77 1 2.77 6 2.77 18 2.77 25 2.77 29 2.77 8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.77 24 2.77 22 2.77 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 2.77 30 2.77 28 2.77 10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 28 2.77 17 2.77 20 2.77 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 30 2.77 21 2.77 17 2.77 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 2.77 28 2.77 27 2.77 13 0.667 0.167 1.000- 6 2.77 9 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.77 30 2.77 31 2.77 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 2.77 31 2.77 27 2.77 15 0.417 0.167 1.000- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.77 21 2.77 22 2.77 16 0.167 0.417 1.000- 12 2.77 14 2.77 8 2.77 15 2.77 5 2.77 10 2.77 27 2.77 22 2.77 20 2.77 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 1 2.77 10 2.77 11 2.77 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77 29 2.77 1 2.77 7 2.77 5 2.77 19 0.500 0.750 0.078- 45 2.77 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.77 1 2.77 2 2.77 41 2.77 20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.77 5 2.77 10 2.77 34 2.78 35 2.79 21 0.500 0.000 0.078- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.77 15 2.77 11 2.77 22 0.250 0.250 0.078- 20 2.77 27 2.77 24 2.77 31 2.77 23 2.77 21 2.77 39 2.77 16 2.77 8 2.77 15 2.77 33 2.77 35 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77 32 2.77 4 2.77 2 2.77 8 2.77 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.77 5 2.77 6 2.77 35 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.77 3 2.77 7 2.77 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 12 2.77 3 2.77 4 2.77 27 0.250 0.500 0.078- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77 12 2.77 14 2.77 34 2.78 33 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.77 12 2.77 9 2.77 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 13 2.77 6 2.77 7 2.77 48 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.77 29 2.77 32 2.77 48 2.77 21 2.77 31 2.77 17 2.77 28 2.77 11 2.77 9 2.77 13 2.77 31 0.500 0.250 0.078- 42 2.76 37 2.77 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.77 14 2.77 13 2.77 33 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.77 6 2.77 4 2.77 33 0.333 0.333 0.156- 35 2.75 34 2.76 39 2.77 49 2.77 22 2.77 27 2.78 43 2.78 37 2.78 31 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 40 2.78 27 2.78 47 2.78 20 2.78 53 2.79 28 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 20 2.79 58 2.79 57 2.80 24 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 41 2.77 17 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 21 2.77 42 2.77 31 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 39 2.77 21 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 47 2.77 30 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.77 19 2.77 38 2.78 64 2.80 62 2.81 60 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 48 2.76 25 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 45 2.77 27 2.77 41 2.77 47 2.77 34 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 43 2.77 19 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 40 2.77 32 2.77 46 2.77 44 2.77 30 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.65 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.668 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.80 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.76 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.76 58 2.79 34 2.79 53 2.80 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.54 67 2.18 66 0.396 0.509 0.319- 69 0.98 65 1.54 67 2.17 49 2.65 67 0.252 0.431 0.323- 70 1.01 68 1.60 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63 69 0.391 0.441 0.339- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.531 0.464 0.404- 72 0.285 0.592 0.430- 73 0.397 0.477 0.409- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666671970 0.666672320 0.999987880 0.416672320 0.916671910 0.999987880 0.416672640 0.666672070 0.999988230 0.166672680 0.916671780 0.999987050 0.916670460 0.416670960 0.999986750 0.916669430 0.166669020 0.999986160 0.666671910 0.416672190 0.999986860 0.166671700 0.166670150 0.999986920 0.916670290 0.916676400 0.999986840 0.916670270 0.666675700 0.999987080 0.666672300 0.916672250 0.999986710 0.166671700 0.666674590 0.999987720 0.666676880 0.166669810 0.999986530 0.416675220 0.416671380 0.999987590 0.416675810 0.166670090 0.999987110 0.166672760 0.416672200 0.999986010 0.750002590 0.749997670 0.077909300 0.750002350 0.500004960 0.077909030 0.500003370 0.750000210 0.077911540 0.000014930 0.499993240 0.077915520 0.500000240 0.000000640 0.077908950 0.249993850 0.250012390 0.077914420 0.250005650 0.000001220 0.077908550 0.000010810 0.250008620 0.077912040 0.500001460 0.500006120 0.077908770 0.250006200 0.750000730 0.077908830 0.249995870 0.499995260 0.077914000 0.000008760 0.749988470 0.077910890 0.750008340 0.249994660 0.077908740 0.750004680 0.000004750 0.077909010 0.499991570 0.250005660 0.077910510 0.999998440 0.000004690 0.077908650 0.332590640 0.333073190 0.156111770 0.084174540 0.582047250 0.156310810 0.084443400 0.333472370 0.156602330 0.833595090 0.582910310 0.155684330 0.584092500 0.082931960 0.155455420 0.584002910 0.832782080 0.155605620 0.333941860 0.082364150 0.155597160 0.834023480 0.832900500 0.155424110 0.583873470 0.582540910 0.155724740 0.584532660 0.332151000 0.155241640 0.333792130 0.583268750 0.155471270 0.834173210 0.332560790 0.155447250 0.333681990 0.832762010 0.155653500 0.083481800 0.083032300 0.155431250 0.083272740 0.833200380 0.155345310 0.833862560 0.082742080 0.155820480 0.419980940 0.415125590 0.233401700 0.419702220 0.162982180 0.234518790 0.167827650 0.414678750 0.237024520 0.668174350 0.165050980 0.235224630 0.167666240 0.667505560 0.234449310 0.917553490 0.915581560 0.234994380 0.915775820 0.667087950 0.234748900 0.667923660 0.915239850 0.234898840 0.167933740 0.163102500 0.234612980 0.915516300 0.415640630 0.234755890 0.917553130 0.165329820 0.234978250 0.668012450 0.415341070 0.235057760 0.418043350 0.914680660 0.234938660 0.417933290 0.665629230 0.235344660 0.167673580 0.915290420 0.234875360 0.667203580 0.665600820 0.235026020 0.474697780 0.352936940 0.330726860 0.396240070 0.509074180 0.318593050 0.252178580 0.431253740 0.323281690 0.086025450 0.511140770 0.320814000 0.391357360 0.440790650 0.338932500 0.169206460 0.422065500 0.313775380 0.531335640 0.464468690 0.403846510 0.284980050 0.592415210 0.430448810 0.397326620 0.476793970 0.409222890 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 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) 0.66667197 0.66667232 0.99998788 0.41667232 0.91667191 0.99998788 0.41667264 0.66667207 0.99998823 0.16667268 0.91667178 0.99998705 0.91667046 0.41667096 0.99998675 0.91666943 0.16666902 0.99998616 0.66667191 0.41667219 0.99998686 0.16667170 0.16667015 0.99998692 0.91667029 0.91667640 0.99998684 0.91667027 0.66667570 0.99998708 0.66667230 0.91667225 0.99998671 0.16667170 0.66667459 0.99998772 0.66667688 0.16666981 0.99998653 0.41667522 0.41667138 0.99998759 0.41667581 0.16667009 0.99998711 0.16667276 0.41667220 0.99998601 0.75000259 0.74999767 0.07790930 0.75000235 0.50000496 0.07790903 0.50000337 0.75000021 0.07791154 0.00001493 0.49999324 0.07791552 0.50000024 0.00000064 0.07790895 0.24999385 0.25001239 0.07791442 0.25000565 0.00000122 0.07790855 0.00001081 0.25000862 0.07791204 0.50000146 0.50000612 0.07790877 0.25000620 0.75000073 0.07790883 0.24999587 0.49999526 0.07791400 0.00000876 0.74998847 0.07791089 0.75000834 0.24999466 0.07790874 0.75000468 0.00000475 0.07790901 0.49999157 0.25000566 0.07791051 0.99999844 0.00000469 0.07790865 0.33259064 0.33307319 0.15611177 0.08417454 0.58204725 0.15631081 0.08444340 0.33347237 0.15660233 0.83359509 0.58291031 0.15568433 0.58409250 0.08293196 0.15545542 0.58400291 0.83278208 0.15560562 0.33394186 0.08236415 0.15559716 0.83402348 0.83290050 0.15542411 0.58387347 0.58254091 0.15572474 0.58453266 0.33215100 0.15524164 0.33379213 0.58326875 0.15547127 0.83417321 0.33256079 0.15544725 0.33368199 0.83276201 0.15565350 0.08348180 0.08303230 0.15543125 0.08327274 0.83320038 0.15534531 0.83386256 0.08274208 0.15582048 0.41998094 0.41512559 0.23340170 0.41970222 0.16298218 0.23451879 0.16782765 0.41467875 0.23702452 0.66817435 0.16505098 0.23522463 0.16766624 0.66750556 0.23444931 0.91755349 0.91558156 0.23499438 0.91577582 0.66708795 0.23474890 0.66792366 0.91523985 0.23489884 0.16793374 0.16310250 0.23461298 0.91551630 0.41564063 0.23475589 0.91755313 0.16532982 0.23497825 0.66801245 0.41534107 0.23505776 0.41804335 0.91468066 0.23493866 0.41793329 0.66562923 0.23534466 0.16767358 0.91529042 0.23487536 0.66720358 0.66560082 0.23502602 0.47469778 0.35293694 0.33072686 0.39624007 0.50907418 0.31859305 0.25217858 0.43125374 0.32328169 0.08602545 0.51114077 0.32081400 0.39135736 0.44079065 0.33893250 0.16920646 0.42206550 0.31377538 0.53133564 0.46446869 0.40384651 0.28498005 0.59241521 0.43044881 0.39732662 0.47679397 0.40922289 position of ions in cartesian coordinates (Angst): 11.08699014 6.40107898 29.05205788 9.70112924 8.80145931 29.05205788 8.31527118 6.40107658 29.05206805 6.92940751 8.80145806 29.05203377 12.47282836 4.00068166 29.05202506 11.08694368 1.60027877 29.05200791 9.70112625 4.00069347 29.05202825 2.77180011 1.60028962 29.05202999 15.24458163 8.80150242 29.05202767 13.85871503 6.40111143 29.05203464 12.47285591 8.80146257 29.05202389 5.54354973 6.40110078 29.05205324 8.31530566 1.60028636 29.05201866 6.92943346 4.00068569 29.05204946 5.54357035 1.60028904 29.05203551 4.15768573 4.00069357 29.05200356 12.47277830 7.20113042 2.26345293 11.08695355 4.80081615 2.26344508 9.70107603 7.20115480 2.26351800 2.77185305 4.80070362 2.26363363 5.54345621 0.00000614 2.26344276 4.15758800 2.40050323 2.26360167 2.77179440 0.00001171 2.26343114 1.38603013 2.40046703 2.26353253 8.31522511 4.80082729 2.26343753 6.92938529 7.20115980 2.26343927 5.54337794 4.80072301 2.26358947 4.15762071 7.20104208 2.26349912 9.70110036 2.40033299 2.26343666 8.31525322 0.00004561 2.26344450 6.92925041 2.40043861 2.26348808 11.08690870 0.00004503 2.26343404 5.53377374 3.19801457 4.53542315 4.15978454 5.58854824 4.54120574 2.78480294 3.20184732 4.54967510 12.47331956 5.59683494 4.52300499 6.93550431 0.79627429 4.51635460 11.09126768 7.99598800 4.52071827 4.15896155 0.79082244 4.52047249 13.86387720 7.99712501 4.51544497 9.70263318 5.59328813 4.52417899 8.32191761 3.18916013 4.51014377 6.93404112 5.60027651 4.51681508 11.09192907 3.19309475 4.51611724 8.31587342 7.99579529 4.52210930 1.38583977 0.79723770 4.51565240 5.54204119 8.00000432 4.51315564 9.70362740 0.79445115 4.52696047 6.95751464 3.98584373 6.78088188 5.55668011 1.56487944 6.81333604 4.15943929 3.98155338 6.88613354 8.32293406 1.58474310 6.83384239 5.55918253 6.40907937 6.81131748 15.24830439 8.79099027 6.82715308 13.85108364 6.40506967 6.82002129 12.47878917 8.78770933 6.82437741 2.76601514 1.56603470 6.81607249 12.45432072 3.99078891 6.82022437 11.08931739 1.58742039 6.82668446 9.70860969 3.98791267 6.82899442 9.70529132 8.78234025 6.82553428 8.32346695 6.39106371 6.83732955 6.93284689 8.78819488 6.82369526 11.08694424 6.39079093 6.82807229 7.21941510 3.38873711 9.60841233 7.21510130 4.88789460 9.25589591 5.18651224 4.14069876 9.39211220 3.78723886 4.90773704 9.32041986 6.78244084 4.23226776 9.84680595 4.21567410 4.05247754 9.11593099 8.46562407 4.45961334 11.73271439 6.44356941 5.68809659 12.50557531 7.04820404 4.57795497 11.88891118 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4763 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4226549E+04 (-0.2538982E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14409.517027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793135 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400545.23490277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.75259616 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00095234 eigenvalues EBANDS = 2456.45515399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.54924741 eV energy without entropy = 4226.54829506 energy(sigma->0) = 4226.54892996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4330492E+04 (-0.3931777E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14409.517027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793135 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400545.23490277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.75259616 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00057498 eigenvalues EBANDS = -1874.03537399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.94280790 eV energy without entropy = -103.94223291 energy(sigma->0) = -103.94261624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10328 total energy-change (2. order) :-0.3218939E+03 (-0.3013744E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14409.517027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793135 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400545.23490277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.75259616 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01416572 eigenvalues EBANDS = -2195.94403636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.83672957 eV energy without entropy = -425.85089529 energy(sigma->0) = -425.84145148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8465884E+01 (-0.8363167E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14409.517027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793135 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400545.23490277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.75259616 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01822573 eigenvalues EBANDS = -2204.41398050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.30261370 eV energy without entropy = -434.32083943 energy(sigma->0) = -434.30868894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2829995E+00 (-0.2822551E+00) number of electron 674.0000014 magnetization 69.7982299 augmentation part 188.7479422 magnetization 54.5626403 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14409.517027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10291E+02 rms(broyden)= 0.10291E+02 rms(prec ) = 0.10355E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793135 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400545.23490277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.75259616 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01844577 eigenvalues EBANDS = -2204.69720000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.58561316 eV energy without entropy = -434.60405893 energy(sigma->0) = -434.59176175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.5578906E+02 (-0.1094625E+02) number of electron 674.0000015 magnetization 66.3844776 augmentation part 198.5347559 magnetization 48.5596201 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.264555 electrons x Angstroem Tr[quadrupol] -14399.668447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002048 eV added-field ion interaction 4.793676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69536E+01 rms(broyden)= 0.69534E+01 rms(prec ) = 0.72039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0686 1.0686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.44380828 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399815.42837920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.32104191 PAW double counting = 52349.64985802 -50641.23218687 entropy T*S EENTRO = 0.00609026 eigenvalues EBANDS = -2801.63237439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.79654935 eV energy without entropy = -378.80263961 energy(sigma->0) = -378.79857943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10484 total energy-change (2. order) :-0.2367871E+03 (-0.2584737E+02) number of electron 674.0000014 magnetization 64.3390419 augmentation part 189.0824557 magnetization 46.7172280 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -4.084065 electrons x Angstroem Tr[quadrupol] -14415.947986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.487965 eV added-field ion interaction -86.187532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11522E+02 rms(broyden)= 0.11521E+02 rms(prec ) = 0.14412E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7986 1.3288 0.2685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1266.97668342 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400569.16187408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.08982610 PAW double counting = 57812.40346499 -56150.27634516 entropy T*S EENTRO = -0.01224310 eigenvalues EBANDS = -2133.67872484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -615.58362003 eV energy without entropy = -615.57137694 energy(sigma->0) = -615.57953900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10294 total energy-change (2. order) : 0.9356678E+02 (-0.1158951E+02) number of electron 674.0000016 magnetization 62.4939709 augmentation part 198.2798114 magnetization 48.4370156 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.691614 electrons x Angstroem Tr[quadrupol] -14416.836226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.398690 eV added-field ion interaction 132.977427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91132E+01 rms(broyden)= 0.91124E+01 rms(prec ) = 0.11068E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7361 1.6130 0.4189 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1486.23091708 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400164.13362855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.97786777 PAW double counting = 60416.01564701 -58783.12541126 entropy T*S EENTRO = 0.01210678 eigenvalues EBANDS = -2637.06992964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -522.01683818 eV energy without entropy = -522.02894496 energy(sigma->0) = -522.02087378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) : 0.1313745E+03 (-0.5330632E+01) number of electron 674.0000015 magnetization 60.1163515 augmentation part 201.7900343 magnetization 46.6081322 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.373198 electrons x Angstroem Tr[quadrupol] -14401.409171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004075 eV added-field ion interaction -12.329674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41552E+01 rms(broyden)= 0.41541E+01 rms(prec ) = 0.53651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7712 1.8884 0.6345 0.4231 0.1387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.31843212 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399812.67583372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.93102627 PAW double counting = 62148.06739957 -60533.22303040 entropy T*S EENTRO = -0.02549519 eigenvalues EBANDS = -2697.11039861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.64230733 eV energy without entropy = -390.61681214 energy(sigma->0) = -390.63380893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10137 total energy-change (2. order) :-0.3544537E+01 (-0.2940390E+01) number of electron 674.0000016 magnetization 58.8143765 augmentation part 200.5541146 magnetization 41.9600942 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.580184 electrons x Angstroem Tr[quadrupol] -14415.911180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009848 eV added-field ion interaction 22.630154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43074E+01 rms(broyden)= 0.43071E+01 rms(prec ) = 0.54376E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7330 2.0427 0.7477 0.3702 0.3702 0.1343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.27248701 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400186.01008226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.75273974 PAW double counting = 62499.86197210 -60878.77908023 entropy T*S EENTRO = -0.00737056 eigenvalues EBANDS = -2367.35310295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.18684451 eV energy without entropy = -394.17947395 energy(sigma->0) = -394.18438766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9890 total energy-change (2. order) : 0.1821042E+02 (-0.9964824E+00) number of electron 674.0000015 magnetization 57.3328730 augmentation part 200.8844166 magnetization 40.3120915 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.452971 electrons x Angstroem Tr[quadrupol] -14410.486176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006003 eV added-field ion interaction -12.262192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15883E+01 rms(broyden)= 0.15881E+01 rms(prec ) = 0.17542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6988 2.0245 0.7208 0.7208 0.1332 0.2967 0.2967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.38398559 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400106.92845711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.80067237 PAW double counting = 62915.05495840 -61297.46774947 entropy T*S EENTRO = 0.00041005 eigenvalues EBANDS = -2389.89584094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.97642848 eV energy without entropy = -375.97683853 energy(sigma->0) = -375.97656517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10234 total energy-change (2. order) :-0.2526013E+01 (-0.2229527E+00) number of electron 674.0000015 magnetization 56.2623278 augmentation part 200.8462954 magnetization 39.4173025 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.219132 electrons x Angstroem Tr[quadrupol] -14411.173704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001405 eV added-field ion interaction 9.201075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15745E+01 rms(broyden)= 0.15744E+01 rms(prec ) = 0.18875E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6809 2.0324 0.7513 0.7513 0.5098 0.2946 0.2946 0.1327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.85185077 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400109.02703998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.52690184 PAW double counting = 62954.63048146 -61335.85687650 entropy T*S EENTRO = 0.00046925 eigenvalues EBANDS = -2411.70382128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.50244182 eV energy without entropy = -378.50291106 energy(sigma->0) = -378.50259823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10243 total energy-change (2. order) :-0.4562932E+00 (-0.1348459E+00) number of electron 674.0000015 magnetization 54.5415522 augmentation part 200.8519485 magnetization 38.5157963 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.204261 electrons x Angstroem Tr[quadrupol] -14408.857942 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001221 eV added-field ion interaction 6.138909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12362E+01 rms(broyden)= 0.12362E+01 rms(prec ) = 0.13134E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6814 2.0631 0.8461 0.8461 0.6821 0.3219 0.3219 0.1328 0.2375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.78986862 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400065.60893155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.12054631 PAW double counting = 62978.88880981 -61360.04576829 entropy T*S EENTRO = -0.00840275 eigenvalues EBANDS = -2452.17044982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.95873505 eV energy without entropy = -378.95033230 energy(sigma->0) = -378.95593413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10295 total energy-change (2. order) :-0.2723091E+01 (-0.8423648E-01) number of electron 674.0000015 magnetization 51.6385823 augmentation part 200.8493479 magnetization 35.7078390 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.273532 electrons x Angstroem Tr[quadrupol] -14407.436557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002189 eV added-field ion interaction 8.220806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10152E+01 rms(broyden)= 0.10152E+01 rms(prec ) = 0.10636E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7131 2.1534 0.9719 0.9719 0.9035 0.4025 0.4025 0.1328 0.2398 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.87079758 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400039.28453502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.96494834 PAW double counting = 63035.65989476 -61416.92843744 entropy T*S EENTRO = -0.00142058 eigenvalues EBANDS = -2481.03866638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.68182611 eV energy without entropy = -381.68040553 energy(sigma->0) = -381.68135259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10326 total energy-change (2. order) :-0.3949776E+01 (-0.5421335E-01) number of electron 674.0000015 magnetization 49.2942362 augmentation part 200.7623244 magnetization 33.7753802 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.388314 electrons x Angstroem Tr[quadrupol] -14406.881642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004411 eV added-field ion interaction 11.670492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99904E+00 rms(broyden)= 0.99902E+00 rms(prec ) = 0.11304E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7090 2.0940 1.2369 0.8405 0.8405 0.5704 0.5704 0.1328 0.2975 0.2975 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.31826112 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400044.19094110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39081319 PAW double counting = 63141.72603084 -61523.34759834 entropy T*S EENTRO = -0.01146006 eigenvalues EBANDS = -2480.59230004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.63160176 eV energy without entropy = -385.62014170 energy(sigma->0) = -385.62778174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10885 total energy-change (2. order) :-0.2690000E+01 (-0.7440125E-01) number of electron 674.0000015 magnetization 46.0465841 augmentation part 200.5006745 magnetization 30.8867106 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.418508 electrons x Angstroem Tr[quadrupol] -14407.312148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005124 eV added-field ion interaction 12.577947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93679E+00 rms(broyden)= 0.93677E+00 rms(prec ) = 0.10705E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7445 1.9836 1.9836 0.7982 0.7982 0.8638 0.5410 0.1328 0.3124 0.3124 0.2486 0.2146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.22500365 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400072.86812450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.05364016 PAW double counting = 63090.31829712 -61470.75869446 entropy T*S EENTRO = -0.00541350 eigenvalues EBANDS = -2455.36190305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.32160195 eV energy without entropy = -388.31618845 energy(sigma->0) = -388.31979745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11719 total energy-change (2. order) :-0.4125603E+01 (-0.1434657E+00) number of electron 674.0000015 magnetization 43.1052979 augmentation part 200.1923734 magnetization 28.9521690 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.438773 electrons x Angstroem Tr[quadrupol] -14408.656837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005632 eV added-field ion interaction 23.660036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69650E+00 rms(broyden)= 0.69648E+00 rms(prec ) = 0.75440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7648 2.1994 2.1994 0.8536 0.8536 0.8964 0.5599 0.1328 0.3732 0.3732 0.2772 0.2498 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.30658351 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400110.89954551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.61701175 PAW double counting = 62935.29935589 -61313.60227400 entropy T*S EENTRO = -0.00901062 eigenvalues EBANDS = -2432.23491815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.44720449 eV energy without entropy = -392.43819387 energy(sigma->0) = -392.44420095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11467 total energy-change (2. order) :-0.3685951E+01 (-0.9609038E-01) number of electron 674.0000015 magnetization 39.3050396 augmentation part 200.1010617 magnetization 26.2681353 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.419914 electrons x Angstroem Tr[quadrupol] -14409.272158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005159 eV added-field ion interaction 18.884539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64708E+00 rms(broyden)= 0.64706E+00 rms(prec ) = 0.66807E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7721 2.3918 2.3918 0.8951 0.8951 0.8711 0.6343 0.4709 0.1328 0.3474 0.3010 0.2708 0.2116 0.2240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.53156079 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400133.80965275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.04633544 PAW double counting = 62839.86113707 -61217.32833919 entropy T*S EENTRO = -0.01750396 eigenvalues EBANDS = -2406.49228562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.13315559 eV energy without entropy = -396.11565163 energy(sigma->0) = -396.12732094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11733 total energy-change (2. order) :-0.3613893E+01 (-0.1095468E+00) number of electron 674.0000015 magnetization 36.5065129 augmentation part 200.0970941 magnetization 24.6794226 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.382365 electrons x Angstroem Tr[quadrupol] -14410.249532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004277 eV added-field ion interaction 17.195876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66694E+00 rms(broyden)= 0.66692E+00 rms(prec ) = 0.74786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8010 2.5530 2.5530 0.9997 0.9997 0.7471 0.7471 0.6489 0.5333 0.1328 0.3086 0.2861 0.2861 0.2093 0.2093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.84377911 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400155.62768113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.59257671 PAW double counting = 62780.22157945 -61157.53818831 entropy T*S EENTRO = -0.01819616 eigenvalues EBANDS = -2384.29651127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.74704897 eV energy without entropy = -399.72885281 energy(sigma->0) = -399.74098358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.1811310E+01 (-0.5568213E-01) number of electron 674.0000015 magnetization 30.8612993 augmentation part 200.0728323 magnetization 20.1347392 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.326014 electrons x Angstroem Tr[quadrupol] -14410.552353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003109 eV added-field ion interaction 12.716206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59568E+00 rms(broyden)= 0.59568E+00 rms(prec ) = 0.65344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9100 4.2984 2.2753 1.2289 1.2289 0.7959 0.7959 0.7750 0.4666 0.1328 0.3919 0.3011 0.3011 0.2467 0.2111 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.36527678 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400164.01715209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.31206384 PAW double counting = 62789.10458429 -61166.85191612 entropy T*S EENTRO = -0.01132693 eigenvalues EBANDS = -2371.53548116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.55835876 eV energy without entropy = -401.54703183 energy(sigma->0) = -401.55458312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12624 total energy-change (2. order) :-0.4100723E+01 (-0.1827524E+00) number of electron 674.0000015 magnetization 25.7039100 augmentation part 199.9262334 magnetization 17.3541502 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.231314 electrons x Angstroem Tr[quadrupol] -14411.396510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001565 eV added-field ion interaction 8.332286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55185E+00 rms(broyden)= 0.55183E+00 rms(prec ) = 0.57915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9377 5.0987 2.3383 1.2954 1.2954 0.8124 0.8124 0.7909 0.4593 0.4593 0.1328 0.3087 0.3087 0.2422 0.2422 0.2088 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.98290107 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400183.09336517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.32028791 PAW double counting = 62754.71869142 -61132.68021435 entropy T*S EENTRO = -0.02461299 eigenvalues EBANDS = -2348.95836185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.65908132 eV energy without entropy = -405.63446833 energy(sigma->0) = -405.65087699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12306 total energy-change (2. order) :-0.3430088E+01 (-0.1165299E+00) number of electron 674.0000015 magnetization 23.1931869 augmentation part 199.8522273 magnetization 17.1030600 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.130882 electrons x Angstroem Tr[quadrupol] -14411.951684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000501 eV added-field ion interaction 4.714576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57393E+00 rms(broyden)= 0.57392E+00 rms(prec ) = 0.59592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8911 5.1550 2.3486 1.3038 1.3038 0.8145 0.8145 0.7877 0.4567 0.4567 0.3074 0.3074 0.1328 0.2321 0.2321 0.2064 0.1926 0.0961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.36625494 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400188.37928935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.62195102 PAW double counting = 62639.05082875 -61016.55486415 entropy T*S EENTRO = -0.02956112 eigenvalues EBANDS = -2341.24008199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.08916928 eV energy without entropy = -409.05960816 energy(sigma->0) = -409.07931557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11161 total energy-change (2. order) :-0.1267960E+01 (-0.2793168E-01) number of electron 674.0000015 magnetization 24.0415940 augmentation part 199.8154152 magnetization 19.2097698 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.098960 electrons x Angstroem Tr[quadrupol] -14412.315150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000286 eV added-field ion interaction 3.269416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58835E+00 rms(broyden)= 0.58834E+00 rms(prec ) = 0.61751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8953 5.2554 2.3044 1.2876 1.2876 0.6582 0.8166 0.8166 0.8130 0.4778 0.4778 0.1328 0.3160 0.3160 0.2582 0.2582 0.2308 0.2110 0.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.92130951 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400191.72901474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.62782516 PAW double counting = 62580.82374843 -60958.09457263 entropy T*S EENTRO = -0.02411018 eigenvalues EBANDS = -2336.95790761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.35712943 eV energy without entropy = -410.33301924 energy(sigma->0) = -410.34909270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10322 total energy-change (2. order) : 0.1905020E+00 (-0.3631194E-02) number of electron 674.0000015 magnetization 26.6930069 augmentation part 199.8319930 magnetization 21.3665689 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.111100 electrons x Angstroem Tr[quadrupol] -14412.187356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000361 eV added-field ion interaction 3.670507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59064E+00 rms(broyden)= 0.59064E+00 rms(prec ) = 0.62007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9357 5.4718 2.2562 1.7366 1.2964 1.2964 0.8268 0.8268 0.8385 0.4900 0.4900 0.1328 0.3514 0.3514 0.2912 0.2912 0.2450 0.2104 0.1986 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.32232571 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400191.28154687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.76349426 PAW double counting = 62596.65686496 -60973.97719477 entropy T*S EENTRO = -0.02719307 eigenvalues EBANDS = -2337.69897032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.16662746 eV energy without entropy = -410.13943439 energy(sigma->0) = -410.15756310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11569 total energy-change (2. order) : 0.9382303E+00 (-0.1968000E-01) number of electron 674.0000015 magnetization 31.2690382 augmentation part 199.8933673 magnetization 24.2016388 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.148200 electrons x Angstroem Tr[quadrupol] -14411.821987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000643 eV added-field ion interaction 4.454036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52519E+00 rms(broyden)= 0.52519E+00 rms(prec ) = 0.55076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0397 5.8099 3.7863 2.1549 1.3322 1.3322 0.8377 0.8377 0.7954 0.6185 0.5541 0.5541 0.1328 0.3509 0.3037 0.3037 0.2529 0.2529 0.2099 0.1980 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.10557323 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400189.51629878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.60636093 PAW double counting = 62632.67881991 -61010.08969005 entropy T*S EENTRO = -0.03053555 eigenvalues EBANDS = -2340.05821953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.22839720 eV energy without entropy = -409.19786165 energy(sigma->0) = -409.21821868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12273 total energy-change (2. order) : 0.4285662E+00 (-0.2339091E-01) number of electron 674.0000015 magnetization 35.5862819 augmentation part 199.9079108 magnetization 26.3391238 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.184782 electrons x Angstroem Tr[quadrupol] -14411.462054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000999 eV added-field ion interaction 5.553484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55174E+00 rms(broyden)= 0.55173E+00 rms(prec ) = 0.57272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0626 5.5584 5.2388 2.1605 1.3522 1.3522 0.8404 0.8404 0.7349 0.7349 0.5517 0.5517 0.3686 0.3058 0.3058 0.1328 0.2537 0.2537 0.2083 0.1971 0.2035 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.20466503 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400188.60651072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.21212889 PAW double counting = 62698.04356667 -61075.80794749 entropy T*S EENTRO = -0.01283653 eigenvalues EBANDS = -2341.90848944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.79983095 eV energy without entropy = -408.78699442 energy(sigma->0) = -408.79555211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11440 total energy-change (2. order) : 0.6414007E+00 (-0.1331331E-01) number of electron 674.0000015 magnetization 25.6079467 augmentation part 199.9023108 magnetization 15.1980382 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.208682 electrons x Angstroem Tr[quadrupol] -14411.107914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001274 eV added-field ion interaction 6.271778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66104E+00 rms(broyden)= 0.66103E+00 rms(prec ) = 0.67537E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0019 7.3010 2.0835 1.5014 1.5014 1.3680 1.3680 0.8295 0.8295 0.8473 0.8473 0.5166 0.5166 0.4119 0.1328 0.3144 0.3144 0.2701 0.2634 0.2426 0.2102 0.1980 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.92268455 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400186.39006321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.04071584 PAW double counting = 62736.87906840 -61114.73308969 entropy T*S EENTRO = -0.00558768 eigenvalues EBANDS = -2344.94775112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.15843027 eV energy without entropy = -408.15284259 energy(sigma->0) = -408.15656771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14018 total energy-change (2. order) :-0.2344356E+01 (-0.1031924E+00) number of electron 674.0000015 magnetization 21.3616662 augmentation part 199.8763536 magnetization 14.6356571 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.139598 electrons x Angstroem Tr[quadrupol] -14411.892570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000570 eV added-field ion interaction 4.195515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61751E+00 rms(broyden)= 0.61749E+00 rms(prec ) = 0.63798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0795 8.5667 1.9979 1.9979 2.0739 1.3970 1.3970 0.9234 0.9234 0.8254 0.8254 0.5448 0.4783 0.4783 0.1328 0.3204 0.3204 0.2763 0.2763 0.2451 0.2451 0.2100 0.1980 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.84712502 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400185.12132404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.62838292 PAW double counting = 62661.83765366 -61039.87083922 entropy T*S EENTRO = -0.03175828 eigenvalues EBANDS = -2343.86761869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.50278599 eV energy without entropy = -410.47102772 energy(sigma->0) = -410.49219990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12758 total energy-change (2. order) :-0.1324087E+01 (-0.3112598E-01) number of electron 674.0000015 magnetization 11.5935276 augmentation part 199.8582165 magnetization 6.9100316 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.109888 electrons x Angstroem Tr[quadrupol] -14411.954321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000353 eV added-field ion interaction 3.302589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68200E+00 rms(broyden)= 0.68199E+00 rms(prec ) = 0.70220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1852 11.0521 2.3244 2.3244 2.0944 1.3795 1.3795 1.0200 1.0200 0.8223 0.8223 0.5670 0.4929 0.4929 0.1328 0.3325 0.3325 0.2942 0.2942 0.2497 0.2497 0.2100 0.1980 0.1734 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.95441560 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400174.02746069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.31583778 PAW double counting = 62624.89818913 -61003.06091041 entropy T*S EENTRO = -0.02224517 eigenvalues EBANDS = -2353.96029214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.82687327 eV energy without entropy = -411.80462810 energy(sigma->0) = -411.81945822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13887 total energy-change (2. order) :-0.1119536E+01 (-0.6482612E-01) number of electron 674.0000015 magnetization 3.1825875 augmentation part 199.9120406 magnetization 1.2868044 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.075082 electrons x Angstroem Tr[quadrupol] -14412.099274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 2.480533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48460E+00 rms(broyden)= 0.48458E+00 rms(prec ) = 0.50376E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 15.5109 2.2952 2.2952 2.1000 1.2919 1.2919 1.0686 1.0686 0.8212 0.8212 0.5579 0.5579 0.5273 0.3738 0.3738 0.1328 0.3078 0.3078 0.2676 0.2597 0.2418 0.2101 0.1980 0.1725 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.13254831 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400146.52230363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.01993872 PAW double counting = 62531.79237012 -60910.04465564 entropy T*S EENTRO = 0.01401412 eigenvalues EBANDS = -2380.41391406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.94640944 eV energy without entropy = -412.96042356 energy(sigma->0) = -412.95108081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13121 total energy-change (2. order) :-0.1119494E+01 (-0.3690061E-01) number of electron 674.0000015 magnetization 2.4595909 augmentation part 200.0091542 magnetization 1.9648182 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.052518 electrons x Angstroem Tr[quadrupol] -14412.205243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction 1.735078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39755E+00 rms(broyden)= 0.39754E+00 rms(prec ) = 0.43714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3002 15.9218 2.2485 2.2485 2.0754 1.3319 1.3319 1.0101 1.0101 0.8270 0.8270 0.5521 0.5521 0.5323 0.3493 0.3493 0.1328 0.3344 0.3344 0.2912 0.2912 0.2494 0.2494 0.2100 0.1980 0.1735 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.38717720 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400123.96841049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.76404908 PAW double counting = 62464.18408360 -60842.59869441 entropy T*S EENTRO = 0.01009879 eigenvalues EBANDS = -2401.91979959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.06590319 eV energy without entropy = -414.07600198 energy(sigma->0) = -414.06926945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10436 total energy-change (2. order) : 0.7247484E-01 (-0.2306333E-02) number of electron 674.0000015 magnetization 3.5997503 augmentation part 200.0234335 magnetization 3.3425426 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.041213 electrons x Angstroem Tr[quadrupol] -14412.132368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 1.361591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36248E+00 rms(broyden)= 0.36248E+00 rms(prec ) = 0.39747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3015 15.8269 2.3487 2.3487 1.9760 1.4937 1.4937 0.9181 0.9181 0.8486 0.8486 0.7957 0.7957 0.5561 0.5135 0.5135 0.1328 0.3385 0.3385 0.3049 0.3049 0.2696 0.2564 0.2442 0.2100 0.1979 0.1742 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.01372107 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400118.73440947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81628487 PAW double counting = 62467.46110090 -60845.96497573 entropy T*S EENTRO = 0.00902479 eigenvalues EBANDS = -2406.66976741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.99342835 eV energy without entropy = -414.00245313 energy(sigma->0) = -413.99643661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10747 total energy-change (2. order) :-0.4359984E+00 (-0.3061411E-02) number of electron 674.0000015 magnetization 3.5541385 augmentation part 200.0275767 magnetization 3.1405034 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.046255 electrons x Angstroem Tr[quadrupol] -14411.806374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction 1.528169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30469E+00 rms(broyden)= 0.30469E+00 rms(prec ) = 0.33988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3336 17.1105 2.3857 2.3857 1.7316 1.7316 1.7079 0.9974 0.9974 0.8741 0.8741 0.8234 0.8234 0.5488 0.5488 0.5364 0.4030 0.1328 0.3425 0.3116 0.3116 0.2831 0.2552 0.2438 0.2100 0.2268 0.1979 0.1739 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.18028674 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400108.11345767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32152014 PAW double counting = 62510.53499725 -60889.34969086 entropy T*S EENTRO = 0.00667962 eigenvalues EBANDS = -2417.08535458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42942674 eV energy without entropy = -414.43610635 energy(sigma->0) = -414.43165327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11023 total energy-change (2. order) :-0.5200140E+00 (-0.3378524E-02) number of electron 674.0000015 magnetization 2.1045206 augmentation part 200.0557113 magnetization 1.7396858 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.070158 electrons x Angstroem Tr[quadrupol] -14411.303728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000144 eV added-field ion interaction 2.317885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26245E+00 rms(broyden)= 0.26245E+00 rms(prec ) = 0.30341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3746 19.0297 2.2087 2.2087 2.0032 2.0032 1.4346 1.2281 1.2281 0.8327 0.8327 0.7578 0.7578 0.6390 0.6390 0.4720 0.4720 0.1328 0.3611 0.3164 0.3164 0.2789 0.2789 0.2536 0.2446 0.2100 0.1980 0.1716 0.1745 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.96992101 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400086.57213055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61818220 PAW double counting = 62550.28534519 -60929.55036664 entropy T*S EENTRO = 0.00559681 eigenvalues EBANDS = -2438.78158143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94944077 eV energy without entropy = -414.95503758 energy(sigma->0) = -414.95130638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.3104802E+00 (-0.2561122E-02) number of electron 674.0000015 magnetization 1.3429128 augmentation part 200.0967506 magnetization 1.2735098 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.089797 electrons x Angstroem Tr[quadrupol] -14410.999070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction 5.377978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20496E+00 rms(broyden)= 0.20496E+00 rms(prec ) = 0.24637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 20.9851 2.0087 2.0087 2.1733 2.1733 1.4150 1.4150 1.3733 0.8513 0.8513 0.7852 0.7852 0.7146 0.7146 0.4974 0.4589 0.4589 0.1328 0.3329 0.3139 0.3139 0.2922 0.2610 0.2538 0.2443 0.2100 0.1979 0.1743 0.1721 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.02992218 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400062.43216704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.08940752 PAW double counting = 62559.18107768 -60938.75467922 entropy T*S EENTRO = 0.00550737 eigenvalues EBANDS = -2465.45458204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.25992094 eV energy without entropy = -415.26542831 energy(sigma->0) = -415.26175673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10636 total energy-change (2. order) :-0.3108237E+00 (-0.1755042E-02) number of electron 674.0000015 magnetization 1.5122251 augmentation part 200.1303449 magnetization 1.5703694 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.119047 electrons x Angstroem Tr[quadrupol] -14410.240937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000415 eV added-field ion interaction 5.709038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16378E+00 rms(broyden)= 0.16377E+00 rms(prec ) = 0.19184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 21.7808 2.2460 2.2460 1.9624 1.9624 1.5467 1.5467 1.3798 0.8568 0.8568 0.7882 0.7882 0.7621 0.7621 0.5374 0.4917 0.4917 0.1328 0.3533 0.3138 0.3138 0.3008 0.2871 0.2545 0.2478 0.2438 0.2100 0.1980 0.1741 0.1721 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.36080372 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400039.73250625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63166903 PAW double counting = 62562.90924092 -60942.63648673 entropy T*S EENTRO = 0.00476525 eigenvalues EBANDS = -2488.18382324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57074467 eV energy without entropy = -415.57550992 energy(sigma->0) = -415.57233308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10905 total energy-change (2. order) :-0.3536806E+00 (-0.1493896E-02) number of electron 674.0000015 magnetization 1.7767457 augmentation part 200.1475602 magnetization 1.7945815 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.161093 electrons x Angstroem Tr[quadrupol] -14409.420625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000759 eV added-field ion interaction 5.322172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12551E+00 rms(broyden)= 0.12551E+00 rms(prec ) = 0.14897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 21.8187 2.2854 2.2854 1.9438 1.9438 1.6120 1.6120 1.4759 0.8674 0.8674 0.7961 0.7961 0.7955 0.7955 0.5632 0.5632 0.5233 0.4486 0.1328 0.3399 0.3170 0.3170 0.2901 0.2830 0.2514 0.2485 0.2419 0.2100 0.1980 0.1741 0.1721 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.97359297 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -400017.75228077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.19635589 PAW double counting = 62578.90270401 -60958.73368599 entropy T*S EENTRO = 0.00393171 eigenvalues EBANDS = -2509.59063569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92442524 eV energy without entropy = -415.92835695 energy(sigma->0) = -415.92573581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10874 total energy-change (2. order) :-0.2067128E+00 (-0.1084636E-02) number of electron 674.0000015 magnetization 1.9120142 augmentation part 200.1517087 magnetization 1.8531259 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.203130 electrons x Angstroem Tr[quadrupol] -14408.627514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001207 eV added-field ion interaction 5.498866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10617E+00 rms(broyden)= 0.10617E+00 rms(prec ) = 0.12492E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4064 21.8398 2.4884 2.4884 1.9430 1.9430 1.9754 1.3226 1.3226 0.9791 0.9791 0.8514 0.8514 0.8139 0.8139 0.5939 0.5939 0.4941 0.4941 0.1328 0.3579 0.3180 0.3180 0.2935 0.2935 0.2571 0.2571 0.2444 0.2100 0.1979 0.2318 0.1741 0.1720 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.14983926 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399997.52344559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93643545 PAW double counting = 62596.67067615 -60976.57690660 entropy T*S EENTRO = 0.00291209 eigenvalues EBANDS = -2529.86624140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13113800 eV energy without entropy = -416.13405009 energy(sigma->0) = -416.13210869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11462 total energy-change (2. order) :-0.1314040E+00 (-0.1288860E-02) number of electron 674.0000015 magnetization 1.9659831 augmentation part 200.1609667 magnetization 1.8506249 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.253225 electrons x Angstroem Tr[quadrupol] -14407.992346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001876 eV added-field ion interaction 11.388128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96875E-01 rms(broyden)= 0.96873E-01 rms(prec ) = 0.10836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 21.8965 3.1454 2.4097 2.4097 1.9472 1.9472 1.1748 1.1748 1.1379 1.1379 0.8217 0.8217 0.8246 0.8246 0.6502 0.5162 0.5162 0.4852 0.4852 0.1328 0.3253 0.3154 0.3154 0.3049 0.2781 0.2545 0.2468 0.2414 0.2100 0.1979 0.1659 0.1721 0.1736 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.03843275 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399972.44929559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73931435 PAW double counting = 62613.22214313 -60993.20300949 entropy T*S EENTRO = 0.00250121 eigenvalues EBANDS = -2560.68822100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26254202 eV energy without entropy = -416.26504322 energy(sigma->0) = -416.26337575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11753 total energy-change (2. order) : 0.1529790E-01 (-0.1403432E-02) number of electron 674.0000015 magnetization 1.5934572 augmentation part 200.1749513 magnetization 1.4258259 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.310278 electrons x Angstroem Tr[quadrupol] -14406.995742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002816 eV added-field ion interaction 13.953948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83685E-01 rms(broyden)= 0.83682E-01 rms(prec ) = 0.86821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 22.2228 3.9631 2.4523 2.4523 1.9612 1.9612 1.2417 1.2417 1.1359 1.1359 0.8316 0.8316 0.7882 0.7882 0.7190 0.6254 0.6254 0.4946 0.4946 0.1328 0.3573 0.3273 0.3148 0.3148 0.2905 0.2758 0.2499 0.2493 0.2411 0.2100 0.1980 0.1741 0.1721 0.1670 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.60331195 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399942.63572986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67879402 PAW double counting = 62624.05945759 -61004.07366459 entropy T*S EENTRO = 0.00186836 eigenvalues EBANDS = -2592.95687422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24724412 eV energy without entropy = -416.24911248 energy(sigma->0) = -416.24786691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11447 total energy-change (2. order) :-0.6481703E-01 (-0.1110748E-02) number of electron 674.0000015 magnetization 1.0008496 augmentation part 200.1922574 magnetization 0.8549143 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.344710 electrons x Angstroem Tr[quadrupol] -14406.100257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003476 eV added-field ion interaction 15.502431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72332E-01 rms(broyden)= 0.72330E-01 rms(prec ) = 0.74877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4381 22.5110 4.4535 2.6029 2.6029 1.9750 1.9750 1.2545 1.2545 1.2589 1.2589 0.8724 0.8269 0.8269 0.7834 0.7834 0.6322 0.6322 0.4904 0.4904 0.4705 0.1328 0.3408 0.3149 0.3149 0.3214 0.2912 0.2730 0.2525 0.2469 0.2407 0.2100 0.1980 0.1741 0.1721 0.1667 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.15113539 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399916.04026937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.55396423 PAW double counting = 62613.93411350 -60993.85012467 entropy T*S EENTRO = 0.00162736 eigenvalues EBANDS = -2621.13810023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31206115 eV energy without entropy = -416.31368851 energy(sigma->0) = -416.31260361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11496 total energy-change (2. order) :-0.1856089E+00 (-0.1077713E-02) number of electron 674.0000015 magnetization 0.7343815 augmentation part 200.2004244 magnetization 0.6498090 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.352809 electrons x Angstroem Tr[quadrupol] -14405.366081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003642 eV added-field ion interaction 14.814016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59884E-01 rms(broyden)= 0.59882E-01 rms(prec ) = 0.69525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4524 22.6229 5.2863 2.6695 2.6695 1.9806 1.9806 1.4730 1.4034 1.2344 1.2344 0.9340 0.8216 0.8216 0.7952 0.7952 0.6356 0.6356 0.5882 0.4938 0.4938 0.3833 0.1328 0.3346 0.3142 0.3142 0.3055 0.2837 0.2761 0.2517 0.2472 0.2404 0.2100 0.1980 0.1741 0.1721 0.1666 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.46255509 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399896.63980354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33570019 PAW double counting = 62598.70562295 -60978.47062402 entropy T*S EENTRO = 0.00240271 eigenvalues EBANDS = -2639.96911606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49767004 eV energy without entropy = -416.50007275 energy(sigma->0) = -416.49847094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11065 total energy-change (2. order) :-0.9007828E-01 (-0.5740493E-03) number of electron 674.0000015 magnetization 0.6511976 augmentation part 200.1947756 magnetization 0.5733962 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.350136 electrons x Angstroem Tr[quadrupol] -14404.974173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003587 eV added-field ion interaction 13.657095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46520E-01 rms(broyden)= 0.46520E-01 rms(prec ) = 0.53346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 22.6419 6.3847 2.5692 2.5692 2.1216 1.9804 1.9804 1.2257 1.2257 1.1217 1.1217 0.8244 0.8244 0.7937 0.7937 0.7121 0.7121 0.5931 0.5044 0.5044 0.4763 0.1328 0.3400 0.3400 0.3139 0.3139 0.2861 0.2861 0.2620 0.2526 0.2469 0.2406 0.2100 0.1980 0.1741 0.1721 0.1666 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.30568895 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399887.61113287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23075376 PAW double counting = 62600.81609423 -60980.54776160 entropy T*S EENTRO = 0.00242926 eigenvalues EBANDS = -2647.85941269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58774833 eV energy without entropy = -416.59017759 energy(sigma->0) = -416.58855808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11275 total energy-change (2. order) :-0.7515675E-01 (-0.4762362E-03) number of electron 674.0000015 magnetization 0.5341297 augmentation part 200.1856670 magnetization 0.4372503 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.341716 electrons x Angstroem Tr[quadrupol] -14404.798549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003416 eV added-field ion interaction 13.328690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38558E-01 rms(broyden)= 0.38558E-01 rms(prec ) = 0.43089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4784 22.6714 7.1260 2.6365 2.6365 2.4201 1.9788 1.9788 1.2288 1.2288 1.2082 1.2082 0.8297 0.8297 0.7874 0.7874 0.7308 0.7308 0.5913 0.5913 0.4945 0.4945 0.4055 0.1328 0.3421 0.3148 0.3148 0.3162 0.2908 0.2740 0.2100 0.2525 0.2525 0.2400 0.2454 0.1980 0.1741 0.1721 0.1666 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.97745413 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399883.54341218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15183767 PAW double counting = 62610.29637342 -60990.06862342 entropy T*S EENTRO = 0.00240332 eigenvalues EBANDS = -2651.55453065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66290507 eV energy without entropy = -416.66530839 energy(sigma->0) = -416.66370618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11323 total energy-change (2. order) :-0.7137535E-01 (-0.3709404E-03) number of electron 674.0000015 magnetization 0.3462925 augmentation part 200.1810733 magnetization 0.2548357 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.316380 electrons x Angstroem Tr[quadrupol] -14404.799633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002928 eV added-field ion interaction 12.340449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32825E-01 rms(broyden)= 0.32824E-01 rms(prec ) = 0.40930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5106 22.8174 8.1557 2.7819 2.7819 2.7730 1.9808 1.9808 1.2714 1.2714 1.2535 1.2535 0.8277 0.8277 0.7936 0.7936 0.7628 0.7472 0.7472 0.6547 0.5451 0.4918 0.4918 0.1328 0.3711 0.3411 0.3153 0.3153 0.3090 0.2921 0.2737 0.2100 0.1980 0.2505 0.2505 0.2399 0.2443 0.1741 0.1721 0.1666 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.98970138 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399884.31352024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08627676 PAW double counting = 62612.58535884 -60992.39109210 entropy T*S EENTRO = 0.00241578 eigenvalues EBANDS = -2649.76901347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73428042 eV energy without entropy = -416.73669620 energy(sigma->0) = -416.73508568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11621 total energy-change (2. order) :-0.5825227E-01 (-0.3921654E-03) number of electron 674.0000015 magnetization 0.2848890 augmentation part 200.1821786 magnetization 0.2286739 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.289272 electrons x Angstroem Tr[quadrupol] -14404.917548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002448 eV added-field ion interaction 11.283090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20449E-01 rms(broyden)= 0.20448E-01 rms(prec ) = 0.23812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5222 22.7759 9.2697 2.9495 2.7838 2.7838 1.9826 1.9826 1.2862 1.2862 1.3138 1.3138 0.8295 0.8295 0.7936 0.7936 0.8122 0.8122 0.7197 0.7197 0.5862 0.4929 0.4929 0.4120 0.1328 0.3496 0.3383 0.3151 0.3151 0.3040 0.2918 0.2731 0.2100 0.1980 0.2520 0.2486 0.2398 0.2445 0.1741 0.1721 0.1666 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.93282217 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399887.66907932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03309371 PAW double counting = 62609.75434665 -60989.58346368 entropy T*S EENTRO = 0.00257136 eigenvalues EBANDS = -2645.33841621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79253269 eV energy without entropy = -416.79510405 energy(sigma->0) = -416.79338981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11189 total energy-change (2. order) :-0.4810224E-01 (-0.1969818E-03) number of electron 674.0000015 magnetization 0.2345853 augmentation part 200.1813582 magnetization 0.1873929 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.274896 electrons x Angstroem Tr[quadrupol] -14404.922850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002211 eV added-field ion interaction 10.722358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16916E-01 rms(broyden)= 0.16916E-01 rms(prec ) = 0.19778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5426 22.6457 10.5140 2.9158 2.9158 2.8523 1.9822 1.9822 1.7633 1.2747 1.2747 1.1175 1.1175 0.9629 0.8303 0.8303 0.7915 0.7915 0.6897 0.6897 0.5859 0.5453 0.4961 0.4961 0.1328 0.3813 0.3423 0.3147 0.3147 0.3179 0.2894 0.2894 0.2725 0.2100 0.1980 0.2522 0.2481 0.2398 0.2443 0.1741 0.1721 0.1666 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.37232776 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399888.09835306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99081958 PAW double counting = 62609.98871144 -60989.83344668 entropy T*S EENTRO = 0.00250332 eigenvalues EBANDS = -2644.33878992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84063493 eV energy without entropy = -416.84313824 energy(sigma->0) = -416.84146937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11323 total energy-change (2. order) :-0.5895172E-01 (-0.1435751E-03) number of electron 674.0000015 magnetization 0.1303945 augmentation part 200.1782373 magnetization 0.0898709 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.262897 electrons x Angstroem Tr[quadrupol] -14404.913720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002022 eV added-field ion interaction 10.254313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21022E-01 rms(broyden)= 0.21022E-01 rms(prec ) = 0.26827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5468 22.7334 11.1302 3.0370 3.0370 2.7537 1.9810 1.9810 2.0738 1.2658 1.2658 1.1591 1.1591 0.9265 0.8286 0.8286 0.7923 0.7923 0.7267 0.7267 0.5986 0.5986 0.4920 0.4920 0.4361 0.1328 0.3720 0.3413 0.3157 0.3157 0.3084 0.2939 0.2100 0.1980 0.2781 0.2719 0.2516 0.2485 0.2398 0.2436 0.1741 0.1721 0.1666 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.90447151 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399888.41471999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94356550 PAW double counting = 62609.82443103 -60989.66408349 entropy T*S EENTRO = 0.00239500 eigenvalues EBANDS = -2643.57123885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89958665 eV energy without entropy = -416.90198165 energy(sigma->0) = -416.90038498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10957 total energy-change (2. order) :-0.3965452E-01 (-0.6000271E-04) number of electron 674.0000015 magnetization -0.0040282 augmentation part 200.1770548 magnetization -0.0250684 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.250774 electrons x Angstroem Tr[quadrupol] -14404.978959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001840 eV added-field ion interaction 9.781452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14334E-01 rms(broyden)= 0.14334E-01 rms(prec ) = 0.18346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5496 22.9378 11.4631 3.0472 3.0472 2.6135 2.6135 1.9804 1.9804 1.2716 1.2716 1.1573 1.1083 1.1083 0.8282 0.8282 0.7929 0.7929 0.8318 0.6751 0.6751 0.5850 0.5645 0.4912 0.4912 0.3840 0.1328 0.3406 0.3329 0.3150 0.3150 0.3006 0.2942 0.2100 0.1980 0.2737 0.2655 0.2518 0.2484 0.2398 0.2438 0.1741 0.1721 0.1666 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.43179202 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399890.43013915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91248197 PAW double counting = 62607.52773763 -60987.35696052 entropy T*S EENTRO = 0.00239471 eigenvalues EBANDS = -2641.10214046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93924117 eV energy without entropy = -416.94163588 energy(sigma->0) = -416.94003941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11025 total energy-change (2. order) :-0.2562127E-01 (-0.3934810E-04) number of electron 674.0000015 magnetization -0.0610705 augmentation part 200.1768369 magnetization -0.0560616 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.239352 electrons x Angstroem Tr[quadrupol] -14405.064529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001676 eV added-field ion interaction 9.335966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60137E-02 rms(broyden)= 0.60128E-02 rms(prec ) = 0.67422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5763 23.2040 11.2647 3.0998 2.5712 2.5712 1.9527 1.9527 1.3476 1.3476 1.1845 1.1845 0.7375 0.7375 0.8239 0.8239 0.6764 0.5817 0.5817 0.6174 0.6174 0.4035 0.4035 0.1284 0.3602 0.3575 0.1646 0.1666 0.1740 0.1721 0.1982 0.2143 0.3150 0.3080 0.2948 0.2734 0.2394 0.2433 0.2497 0.2511 0.2569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.98646986 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399892.83709556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89397898 PAW double counting = 62604.06949284 -60983.88150516 entropy T*S EENTRO = 0.00256907 eigenvalues EBANDS = -2638.27436511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96486244 eV energy without entropy = -416.96743151 energy(sigma->0) = -416.96571880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9828 total energy-change (2. order) :-0.1202407E-01 (-0.1255070E-04) number of electron 674.0000015 magnetization -0.0523949 augmentation part 200.1768186 magnetization -0.0358994 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.232937 electrons x Angstroem Tr[quadrupol] -14405.110248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001587 eV added-field ion interaction 9.085746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53947E-02 rms(broyden)= 0.53944E-02 rms(prec ) = 0.56488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5667 23.1533 11.4647 3.5544 2.5319 2.5319 1.9624 1.9624 1.3418 1.3418 1.2210 1.2210 0.8704 0.8704 0.7349 0.7349 0.7444 0.6331 0.6331 0.5666 0.5666 0.4155 0.4155 0.4042 0.1293 0.3737 0.3480 0.1646 0.1666 0.1740 0.1721 0.3184 0.1982 0.3057 0.2143 0.2866 0.2740 0.2394 0.2435 0.2481 0.2519 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.73633884 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399894.21805122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88762538 PAW double counting = 62601.28827890 -60981.07988254 entropy T*S EENTRO = 0.00264012 eigenvalues EBANDS = -2636.66942862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97688651 eV energy without entropy = -416.97952663 energy(sigma->0) = -416.97776655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8383 total energy-change (2. order) :-0.4333761E-02 (-0.5689678E-05) number of electron 674.0000015 magnetization -0.0382748 augmentation part 200.1764159 magnetization -0.0227719 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.229550 electrons x Angstroem Tr[quadrupol] -14405.132323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001542 eV added-field ion interaction 8.953627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45349E-02 rms(broyden)= 0.45347E-02 rms(prec ) = 0.54769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5693 23.1675 11.7723 3.9382 2.5254 2.5254 1.9497 1.9497 1.3309 1.3309 1.2748 1.2748 1.1615 0.7363 0.7363 0.8286 0.8286 0.6512 0.6333 0.6333 0.5742 0.5742 0.4362 0.4174 0.1203 0.3730 0.3536 0.3290 0.1646 0.1666 0.1740 0.1720 0.1982 0.3114 0.3048 0.2141 0.2781 0.2720 0.2517 0.2503 0.2391 0.2451 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.60426583 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399895.07693218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88697421 PAW double counting = 62601.64075158 -60981.43191395 entropy T*S EENTRO = 0.00263153 eigenvalues EBANDS = -2635.68258993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98122028 eV energy without entropy = -416.98385180 energy(sigma->0) = -416.98209745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8349 total energy-change (2. order) :-0.4230616E-02 (-0.6165377E-05) number of electron 674.0000015 magnetization -0.0308802 augmentation part 200.1763750 magnetization -0.0178587 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.226707 electrons x Angstroem Tr[quadrupol] -14405.185397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001504 eV added-field ion interaction 9.519152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26166E-02 rms(broyden)= 0.26164E-02 rms(prec ) = 0.30949E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5673 23.1590 11.9530 4.0747 2.6913 2.4107 1.9463 1.9463 1.8040 1.3524 1.3524 1.1548 1.1548 0.8607 0.8607 0.7376 0.7376 0.7439 0.6511 0.6511 0.5712 0.5712 0.5400 0.4435 0.1250 0.3955 0.3545 0.3545 0.1646 0.1666 0.1720 0.1740 0.1981 0.3200 0.3124 0.3031 0.2143 0.2747 0.2714 0.2520 0.2497 0.2390 0.2414 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.16982887 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399895.82379659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88516867 PAW double counting = 62602.01924945 -60981.80929816 entropy T*S EENTRO = 0.00263124 eigenvalues EBANDS = -2635.50482701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98545089 eV energy without entropy = -416.98808213 energy(sigma->0) = -416.98632797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7505 total energy-change (2. order) :-0.1693201E-02 (-0.2517425E-05) number of electron 674.0000015 magnetization -0.0202138 augmentation part 200.1762831 magnetization -0.0095899 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.225699 electrons x Angstroem Tr[quadrupol] -14405.190658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001490 eV added-field ion interaction 9.476806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16947E-02 rms(broyden)= 0.16945E-02 rms(prec ) = 0.17533E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 23.1375 12.0102 4.2342 2.6561 2.4600 1.9617 1.9617 1.9330 1.3723 1.3723 1.2756 1.2756 0.7337 0.7337 0.8550 0.8550 0.8442 0.5795 0.5795 0.6531 0.6531 0.5856 0.4445 0.1290 0.3968 0.1646 0.1666 0.1740 0.1720 0.3580 0.3498 0.3369 0.3230 0.1983 0.3093 0.3000 0.2143 0.2755 0.2710 0.2522 0.2498 0.2391 0.2442 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.12749643 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399896.13132166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88450455 PAW double counting = 62602.24135614 -60982.03040384 entropy T*S EENTRO = 0.00264678 eigenvalues EBANDS = -2635.15701514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98714409 eV energy without entropy = -416.98979088 energy(sigma->0) = -416.98802635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6836 total energy-change (2. order) :-0.7092015E-03 (-0.1343960E-05) number of electron 674.0000015 magnetization -0.0159325 augmentation part 200.1759850 magnetization -0.0087557 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.225100 electrons x Angstroem Tr[quadrupol] -14405.193571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001482 eV added-field ion interaction 9.451673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11238E-02 rms(broyden)= 0.11235E-02 rms(prec ) = 0.11669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5348 21.1764 11.7142 3.4187 2.2400 2.2400 1.7129 1.7129 1.9333 1.1894 1.1894 1.1779 0.8407 0.8407 0.8366 0.7899 0.7899 0.6477 0.6230 0.5547 0.5547 0.4275 0.3875 0.1334 0.3504 0.3449 0.1985 0.1646 0.1667 0.1723 0.1718 0.3150 0.3036 0.2991 0.2754 0.2695 0.2584 0.2357 0.2474 0.2450 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.10237071 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399896.43261310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88530238 PAW double counting = 62602.45158729 -60982.24006924 entropy T*S EENTRO = 0.00264632 eigenvalues EBANDS = -2634.83267030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98785329 eV energy without entropy = -416.99049962 energy(sigma->0) = -416.98873540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6084 total energy-change (2. order) :-0.1268029E-03 (-0.4856064E-06) number of electron 674.0000015 magnetization -0.0110742 augmentation part 200.1758586 magnetization -0.0053684 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.224592 electrons x Angstroem Tr[quadrupol] -14405.264725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001476 eV added-field ion interaction 10.770542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96969E-03 rms(broyden)= 0.96939E-03 rms(prec ) = 0.10395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5312 21.1895 11.7825 3.5640 2.3230 2.3230 1.7771 1.7771 2.0782 1.2384 1.2384 1.1709 0.8412 0.8412 0.9068 0.9068 0.7688 0.6791 0.6058 0.6058 0.6213 0.4257 0.1326 0.3933 0.3779 0.3506 0.1984 0.1646 0.1667 0.1723 0.1718 0.3229 0.3027 0.3027 0.2899 0.2745 0.2693 0.2551 0.2356 0.2481 0.2450 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.42124651 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399896.65292609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88610780 PAW double counting = 62602.55946452 -60982.34876821 entropy T*S EENTRO = 0.00264075 eigenvalues EBANDS = -2635.93133801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98798010 eV energy without entropy = -416.99062085 energy(sigma->0) = -416.98886035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5469 total energy-change (2. order) :-0.1401595E-03 (-0.5198927E-06) number of electron 674.0000015 magnetization -0.0085759 augmentation part 200.1759537 magnetization -0.0044554 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.224428 electrons x Angstroem Tr[quadrupol] -14405.363867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001474 eV added-field ion interaction 12.771478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69984E-03 rms(broyden)= 0.69944E-03 rms(prec ) = 0.73324E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5229 21.2092 11.8304 3.6554 2.4507 2.4507 2.1042 1.7764 1.7764 1.3280 1.3280 1.1292 0.8379 0.8379 0.9589 0.9589 0.7745 0.7017 0.6208 0.6208 0.6159 0.5002 0.4392 0.1326 0.3859 0.3517 0.3517 0.1982 0.1646 0.1667 0.1723 0.1718 0.3190 0.3049 0.3001 0.2769 0.2710 0.2646 0.2547 0.2353 0.2472 0.2415 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.42218466 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399896.71792329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88625330 PAW double counting = 62602.60192148 -60982.39213645 entropy T*S EENTRO = 0.00264209 eigenvalues EBANDS = -2637.86665467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98812026 eV energy without entropy = -416.99076235 energy(sigma->0) = -416.98900095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4536 total energy-change (2. order) :-0.7987619E-04 (-0.2398677E-06) number of electron 674.0000015 magnetization -0.0066142 augmentation part 200.1759904 magnetization -0.0033120 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.224539 electrons x Angstroem Tr[quadrupol] -14405.394800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001475 eV added-field ion interaction 13.447753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54646E-03 rms(broyden)= 0.54596E-03 rms(prec ) = 0.57773E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5165 21.2597 11.8671 3.7018 2.6009 2.6009 2.1369 1.7410 1.7410 1.5368 1.3856 1.0631 1.0228 1.0228 0.8337 0.8337 0.8252 0.7140 0.6503 0.6503 0.6165 0.5574 0.4319 0.1298 0.3950 0.3844 0.3513 0.1983 0.1646 0.1667 0.1718 0.1725 0.3334 0.3167 0.3038 0.3000 0.2770 0.2703 0.2608 0.2347 0.2510 0.2475 0.2415 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.09845837 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399896.72585169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88627599 PAW double counting = 62602.62933713 -60982.42006960 entropy T*S EENTRO = 0.00264368 eigenvalues EBANDS = -2638.53458663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98820013 eV energy without entropy = -416.99084381 energy(sigma->0) = -416.98908136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4375 total energy-change (2. order) :-0.7663003E-04 (-0.1837211E-06) number of electron 674.0000015 magnetization -0.0064025 augmentation part 200.1759953 magnetization -0.0038070 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.224775 electrons x Angstroem Tr[quadrupol] -14405.424198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001478 eV added-field ion interaction 14.132524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46826E-03 rms(broyden)= 0.46769E-03 rms(prec ) = 0.52801E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5135 21.3700 11.8475 3.7724 2.6919 2.6919 2.2222 1.7115 1.7115 1.7404 1.3967 1.0653 1.0653 0.8345 0.8345 0.9821 0.9821 0.7206 0.6762 0.6762 0.6056 0.5810 0.5810 0.4438 0.1305 0.3856 0.3802 0.3504 0.1982 0.1646 0.1667 0.1725 0.1718 0.3296 0.3144 0.3037 0.2997 0.2759 0.2703 0.2579 0.2348 0.2498 0.2415 0.2471 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.78322598 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399896.71715612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88629080 PAW double counting = 62602.65852987 -60982.44982096 entropy T*S EENTRO = 0.00264353 eigenvalues EBANDS = -2639.22758251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98827676 eV energy without entropy = -416.99092030 energy(sigma->0) = -416.98915794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3783 total energy-change (2. order) :-0.7268479E-04 (-0.1115033E-06) number of electron 674.0000015 magnetization -0.0055526 augmentation part 200.1759845 magnetization -0.0031701 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.224904 electrons x Angstroem Tr[quadrupol] -14405.453887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001480 eV added-field ion interaction 14.811674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38644E-03 rms(broyden)= 0.38576E-03 rms(prec ) = 0.40186E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 11.8896 9.0184 2.8136 2.5273 2.5273 1.5111 1.5111 2.0426 1.7713 1.5142 1.1370 0.8144 0.8144 1.0032 0.8669 0.7497 0.6682 0.6682 0.5546 0.5546 0.4432 0.3954 0.1373 0.3711 0.3511 0.1719 0.1719 0.1665 0.1645 0.3245 0.3078 0.3078 0.2981 0.2751 0.2699 0.2345 0.2511 0.2416 0.2416 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.46237486 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399896.70015985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88623516 PAW double counting = 62602.65070064 -60982.44217971 entropy T*S EENTRO = 0.00264245 eigenvalues EBANDS = -2639.92355563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98834945 eV energy without entropy = -416.99099190 energy(sigma->0) = -416.98923026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3608 total energy-change (2. order) :-0.8323976E-04 (-0.8118597E-07) number of electron 674.0000015 magnetization -0.0031980 augmentation part 200.1759512 magnetization -0.0011765 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.225007 electrons x Angstroem Tr[quadrupol] -14405.483543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001481 eV added-field ion interaction 15.489815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30286E-03 rms(broyden)= 0.30199E-03 rms(prec ) = 0.31352E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2729 11.8869 9.3002 2.9820 2.9820 2.6059 2.2360 1.4970 1.4970 1.6927 1.6927 1.1296 1.0622 0.8181 0.8181 0.8749 0.8031 0.6578 0.6578 0.5817 0.5817 0.5274 0.1333 0.4017 0.3949 0.1720 0.1720 0.1664 0.1645 0.3629 0.3484 0.3147 0.3081 0.3081 0.2981 0.2751 0.2699 0.2340 0.2513 0.2416 0.2416 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.14051404 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399896.68423843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88621023 PAW double counting = 62602.62768406 -60982.41902951 entropy T*S EENTRO = 0.00264192 eigenvalues EBANDS = -2640.61780763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98843269 eV energy without entropy = -416.99107461 energy(sigma->0) = -416.98931333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3677 total energy-change (2. order) :-0.6922047E-04 (-0.8056510E-07) number of electron 674.0000015 magnetization -0.0008823 augmentation part 200.1759006 magnetization 0.0005006 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.225106 electrons x Angstroem Tr[quadrupol] -14405.480443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001482 eV added-field ion interaction 15.496581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22148E-03 rms(broyden)= 0.22028E-03 rms(prec ) = 0.22817E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 11.8825 9.4457 3.6501 3.1639 2.4980 2.2439 1.4118 1.4118 1.6866 1.6866 1.1255 1.0950 0.7882 0.7882 0.9828 0.8701 0.7228 0.7228 0.5910 0.5910 0.5438 0.1318 0.4038 0.4038 0.1645 0.1664 0.1722 0.1722 0.3670 0.3522 0.3242 0.3107 0.3107 0.2980 0.2279 0.2769 0.2719 0.2653 0.2384 0.2416 0.2510 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.14727857 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399896.69915192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88630233 PAW double counting = 62602.62000609 -60982.41118762 entropy T*S EENTRO = 0.00264006 eigenvalues EBANDS = -2640.60998204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98850191 eV energy without entropy = -416.99114197 energy(sigma->0) = -416.98938193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3145 total energy-change (2. order) :-0.4007052E-04 (-0.4374674E-07) number of electron 674.0000015 magnetization -0.0010466 augmentation part 200.1758620 magnetization -0.0003378 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.225200 electrons x Angstroem Tr[quadrupol] -14405.477818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001484 eV added-field ion interaction 15.503061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13320E-03 rms(broyden)= 0.13120E-03 rms(prec ) = 0.13886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2828 11.9019 9.2903 4.5883 3.0417 2.4438 2.3813 1.3617 1.3617 1.6546 1.6546 1.3499 1.3499 1.0862 0.7564 0.7564 0.8692 0.7634 0.6464 0.6464 0.5981 0.5585 0.5585 0.1318 0.4030 0.3882 0.3674 0.3514 0.1721 0.1721 0.1645 0.1662 0.2073 0.3258 0.3093 0.3093 0.2979 0.2766 0.2703 0.2388 0.2514 0.2462 0.2484 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.15375708 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399896.71178188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88640391 PAW double counting = 62602.62836838 -60982.41958158 entropy T*S EENTRO = 0.00264039 eigenvalues EBANDS = -2640.60394092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98854198 eV energy without entropy = -416.99118236 energy(sigma->0) = -416.98942211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2691 total energy-change (2. order) :-0.6679101E-04 (-0.2286061E-07) number of electron 674.0000015 magnetization -0.0012731 augmentation part 200.1758708 magnetization -0.0006708 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.225298 electrons x Angstroem Tr[quadrupol] -14405.474803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001485 eV added-field ion interaction 15.509817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12703E-03 rms(broyden)= 0.12494E-03 rms(prec ) = 0.13038E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3008 11.9581 9.4968 5.4047 3.0614 2.4011 2.4011 1.3730 1.3730 1.7965 1.7965 1.4209 1.4209 1.0889 0.7910 0.7910 0.8630 0.7874 0.6975 0.6023 0.6023 0.5666 0.5666 0.5055 0.1320 0.3941 0.1831 0.1724 0.1718 0.1645 0.1661 0.3716 0.3578 0.3481 0.3160 0.3133 0.3090 0.2981 0.2760 0.2703 0.2378 0.2514 0.2417 0.2459 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.16051192 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399896.70154615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88632787 PAW double counting = 62602.60425284 -60982.39553986 entropy T*S EENTRO = 0.00264082 eigenvalues EBANDS = -2640.62084885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98860877 eV energy without entropy = -416.99124959 energy(sigma->0) = -416.98948904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2893 total energy-change (2. order) :-0.6323519E-04 (-0.3290932E-07) number of electron 674.0000015 magnetization -0.0009799 augmentation part 200.1758804 magnetization -0.0004976 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.225387 electrons x Angstroem Tr[quadrupol] -14405.471861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001486 eV added-field ion interaction 15.515933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10222E-03 rms(broyden)= 0.99601E-04 rms(prec ) = 0.10384E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2824 11.8113 6.5188 6.5188 2.7780 2.3622 2.3622 2.0363 1.3132 1.3132 1.3120 0.8559 0.8559 0.8805 0.8156 0.7777 0.7777 0.6302 0.6302 0.5306 0.5306 0.5269 0.4556 0.4049 0.1328 0.1719 0.1645 0.1659 0.1864 0.3636 0.3371 0.3403 0.3133 0.3058 0.2975 0.2742 0.2667 0.2499 0.2456 0.2420 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.16662733 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399896.69007466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88624297 PAW double counting = 62602.60313432 -60982.39457261 entropy T*S EENTRO = 0.00263950 eigenvalues EBANDS = -2640.63826150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98867201 eV energy without entropy = -416.99131151 energy(sigma->0) = -416.98955184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2821 total energy-change (2. order) :-0.3743752E-04 (-0.2762157E-07) number of electron 674.0000015 magnetization -0.0010305 augmentation part 200.1758651 magnetization -0.0006737 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.225400 electrons x Angstroem Tr[quadrupol] -14405.470178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001486 eV added-field ion interaction 15.516840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77026E-04 rms(broyden)= 0.73520E-04 rms(prec ) = 0.81846E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3250 11.8694 7.1611 7.1611 3.0269 2.6104 2.4724 2.2301 1.3865 1.3865 1.1542 1.1542 0.8807 0.8807 0.8793 0.7681 0.7681 0.7213 0.5277 0.5277 0.6126 0.6126 0.5113 0.1323 0.4060 0.3887 0.1718 0.1645 0.1659 0.1831 0.3531 0.3387 0.3249 0.3077 0.2979 0.2755 0.2683 0.2683 0.2371 0.2419 0.2493 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.16753415 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399896.69168390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88624603 PAW double counting = 62602.61187629 -60982.40334712 entropy T*S EENTRO = 0.00264069 eigenvalues EBANDS = -2640.63756821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98870944 eV energy without entropy = -416.99135013 energy(sigma->0) = -416.98958967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2986 total energy-change (2. order) :-0.3136743E-04 (-0.3565707E-07) number of electron 674.0000015 magnetization -0.0006145 augmentation part 200.1758694 magnetization -0.0003299 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.225501 electrons x Angstroem Tr[quadrupol] -14405.229843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001488 eV added-field ion interaction 10.814120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73117E-04 rms(broyden)= 0.69412E-04 rms(prec ) = 0.84659E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3285 11.8807 7.4162 7.4162 3.3739 2.6579 2.5059 2.2134 1.3923 1.3923 1.1915 1.1915 0.8739 0.8739 0.9294 0.8217 0.7590 0.7590 0.5267 0.5267 0.5910 0.5910 0.5922 0.1181 0.4061 0.3960 0.1645 0.1658 0.1719 0.1782 0.3595 0.3408 0.2232 0.3288 0.3194 0.3105 0.2982 0.2757 0.2699 0.2601 0.2422 0.2478 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.46481230 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399896.68714623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88621711 PAW double counting = 62602.62033174 -60982.41187087 entropy T*S EENTRO = 0.00263950 eigenvalues EBANDS = -2635.93931699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98874081 eV energy without entropy = -416.99138031 energy(sigma->0) = -416.98962064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2636 total energy-change (2. order) :-0.1059114E-04 (-0.1751681E-07) number of electron 674.0000015 magnetization -0.0008037 augmentation part 200.1758584 magnetization -0.0006350 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.225460 electrons x Angstroem Tr[quadrupol] -14405.126849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001487 eV added-field ion interaction 8.794112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49663E-04 rms(broyden)= 0.44030E-04 rms(prec ) = 0.59946E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 11.9095 8.7720 6.9599 3.4136 2.6638 2.4959 2.1819 1.5333 1.3532 1.3532 0.8686 0.8686 1.0538 1.0538 0.8707 0.7976 0.7337 0.6316 0.6316 0.5163 0.5163 0.5897 0.4882 0.0992 0.4064 0.3952 0.1645 0.1658 0.1719 0.1782 0.3608 0.3408 0.2209 0.3272 0.3175 0.3071 0.2986 0.2767 0.2694 0.2615 0.2419 0.2479 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.44480467 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399896.68371890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88621913 PAW double counting = 62602.62613058 -60982.41765732 entropy T*S EENTRO = 0.00263957 eigenvalues EBANDS = -2633.92276175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98875140 eV energy without entropy = -416.99139097 energy(sigma->0) = -416.98963126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2285 total energy-change (2. order) :-0.5783564E-05 (-0.6599274E-08) number of electron 674.0000015 magnetization -0.0008037 augmentation part 200.1758584 magnetization -0.0006350 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.225395 electrons x Angstroem Tr[quadrupol] -14405.092556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001486 eV added-field ion interaction 8.119045 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.76973915 Ewald energy TEWEN = 350073.12495932 -Hartree energ DENC = -399896.68377953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88621829 PAW double counting = 62602.62458586 -60982.41608015 entropy T*S EENTRO = 0.00263966 eigenvalues EBANDS = -2633.24767311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98875718 eV energy without entropy = -416.99139685 energy(sigma->0) = -416.98963707 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0169 2 -74.0156 3 -74.0176 4 -74.0139 5 -74.0126 6 -73.9964 7 -74.0145 8 -74.0123 9 -73.9977 10 -74.0131 11 -74.0149 12 -74.0138 13 -73.9972 14 -74.0118 15 -74.0123 16 -73.9976 17 -74.5177 18 -74.5102 19 -74.5173 20 -74.5002 21 -74.5159 22 -74.5011 23 -74.5116 24 -74.4811 25 -74.5169 26 -74.5193 27 -74.5027 28 -74.4884 29 -74.5320 30 -74.5269 31 -74.4843 32 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VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.67782 E6 (eV) : -19.9073 E8 (eV) : -17.7705 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385648.60118384863.62623************ -218.63911 365.09501 160.42600 Hartree395784.51621395180.01359************ -80.58925 234.17510 190.45386 E(xc) -2992.07482 -2992.84689 -3011.36295 -0.53234 0.47520 -0.17344 Local ************************799332.06812 269.53271 -590.23779 -362.68364 n-local 312.41351 311.47550 249.76278 -0.82542 0.99858 -1.09459 augment 3336.32596 3337.52308 3448.90849 1.35381 -0.91041 0.67670 Kinetic 9860.78622 9867.69391 10171.56308 28.72832 -8.12294 12.54659 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.64712 -39.58229 -26.56872 -0.00067 -0.01919 -0.03445 ------------------------------------------------------------------------------------- Total -61.31405 -60.43199 10.83165 -0.97195 1.45356 0.11704 in kB -31.76417 -31.30722 5.61141 -0.50352 0.75303 0.06063 external pressure = -19.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.348E+00 -.162E+00 0.287E+04 0.352E+00 0.165E+00 -.287E+04 -.115E-01 0.399E-02 -.118E+01 0.254E-03 0.108E-03 -.145E-02 -.926E-01 -.820E-01 0.287E+04 0.896E-01 0.909E-01 -.287E+04 0.963E-03 -.122E-01 -.117E+01 0.197E-03 0.111E-03 -.138E-02 -.510E+00 -.567E+00 0.287E+04 0.504E+00 0.567E+00 -.287E+04 0.107E-01 0.693E-02 -.118E+01 -.461E-04 -.155E-04 -.150E-02 -.182E+00 -.504E+00 0.287E+04 0.180E+00 0.510E+00 -.287E+04 -.379E-03 -.181E-02 -.123E+01 -.340E-04 -.586E-04 -.150E-02 -.225E+00 0.340E-01 0.287E+04 0.221E+00 -.533E-01 -.287E+04 -.111E-01 0.148E-01 -.120E+01 0.184E-03 0.139E-03 -.149E-02 -.550E+00 -.236E-01 0.287E+04 0.492E+00 0.187E-03 -.287E+04 0.296E-01 0.137E-01 -.123E+01 -.891E-05 0.591E-05 -.160E-02 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-.280E+01 0.481E-04 0.128E-03 0.763E-03 ----------------------------------------------------------------------------------------------- -.149E+02 0.155E+00 0.408E+02 0.568E-13 -.568E-13 -.682E-11 0.149E+02 -.155E+00 -.407E+02 0.420E-03 0.394E-03 -.178E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08699 6.40108 29.05206 -0.007441 0.007192 -0.234481 9.70113 8.80146 29.05206 -0.001839 -0.003203 -0.236628 8.31527 6.40108 29.05207 0.004617 0.006902 -0.231775 6.92941 8.80146 29.05203 -0.001956 0.003867 -0.267950 12.47283 4.00068 29.05203 -0.014166 -0.004370 -0.231565 11.08694 1.60028 29.05201 -0.028413 -0.009836 -0.271621 9.70113 4.00069 29.05203 -0.002965 -0.001289 -0.266428 2.77180 1.60029 29.05203 -0.011835 -0.002859 -0.233291 15.24458 8.80150 29.05203 -0.002923 0.028258 -0.262814 13.85872 6.40111 29.05203 -0.005764 0.020209 -0.232464 12.47286 8.80146 29.05202 -0.000192 0.005024 -0.264690 5.54355 6.40110 29.05205 0.001758 0.016745 -0.229565 8.31531 1.60029 29.05202 0.021640 -0.009634 -0.268854 6.92943 4.00069 29.05205 0.013321 -0.001431 -0.230759 5.54357 1.60029 29.05204 0.011347 -0.008505 -0.231623 4.15769 4.00069 29.05200 -0.002441 0.002484 -0.253501 12.47278 7.20113 2.26345 -0.009189 -0.029870 0.220799 11.08695 4.80082 2.26345 0.016056 0.011984 0.213420 9.70108 7.20115 2.26352 0.002594 -0.011107 0.272697 2.77185 4.80070 2.26363 0.057329 -0.053154 0.359846 5.54346 0.00001 2.26344 -0.021410 -0.008581 0.214939 4.15759 2.40050 2.26360 -0.024720 0.058472 0.337987 2.77179 0.00001 2.26343 0.023189 -0.000736 0.201919 1.38603 2.40047 2.26353 0.099229 0.047726 0.287669 8.31523 4.80083 2.26344 0.008909 0.019263 0.200936 6.92939 7.20116 2.26344 0.019500 -0.004344 0.206851 5.54338 4.80072 2.26359 -0.065767 -0.040084 0.311032 4.15762 7.20104 2.26350 -0.002602 -0.088681 0.246271 9.70110 2.40033 2.26344 0.024061 -0.037140 0.208649 8.31525 0.00005 2.26344 0.021387 0.014950 0.210064 6.92925 2.40044 2.26349 -0.072613 0.025212 0.240201 11.08691 0.00005 2.26343 -0.005379 0.018696 0.195908 5.53377 3.19801 4.53542 -0.003946 0.006610 -0.004746 4.15978 5.58855 4.54121 0.001263 -0.007056 0.004671 2.78480 3.20185 4.54968 0.004492 0.003927 -0.001494 12.47332 5.59683 4.52300 0.005672 -0.005620 0.017702 6.93550 0.79627 4.51635 -0.001127 0.006489 0.023286 11.09127 7.99599 4.52072 0.006299 0.007015 0.012560 4.15896 0.79082 4.52047 0.001181 0.012435 0.020893 13.86388 7.99713 4.51544 0.001906 -0.000154 0.024084 9.70263 5.59329 4.52418 0.001906 -0.009037 0.010907 8.32192 3.18916 4.51014 -0.004091 -0.002322 0.022180 6.93404 5.60028 4.51682 -0.007901 -0.009840 0.018033 11.09193 3.19309 4.51612 -0.000428 -0.003213 0.025310 8.31587 7.99580 4.52211 -0.007674 0.006840 0.013512 1.38584 0.79724 4.51565 -0.001634 0.005998 0.019645 5.54204 8.00000 4.51316 -0.003950 -0.000635 0.026412 9.70363 0.79445 4.52696 0.002170 0.006247 0.014730 6.95751 3.98584 6.78088 -0.009917 0.018499 0.063052 5.55668 1.56488 6.81334 -0.009160 0.018506 0.003847 4.15944 3.98155 6.88613 0.008585 -0.004702 -0.156543 8.32293 1.58474 6.83384 0.002089 0.004794 -0.010330 5.55918 6.40908 6.81132 -0.004759 -0.029026 0.014371 15.24830 8.79099 6.82715 0.003812 0.009106 -0.021560 13.85108 6.40507 6.82002 0.007639 -0.014314 -0.008624 12.47879 8.78771 6.82438 -0.004011 -0.001135 -0.022887 2.76602 1.56603 6.81607 0.010265 0.018022 -0.001020 12.45432 3.99079 6.82022 0.019307 -0.002015 -0.009618 11.08932 1.58742 6.82668 -0.008454 -0.005187 -0.015561 9.70861 3.98791 6.82899 -0.009641 0.003718 -0.016643 9.70529 8.78234 6.82553 -0.004588 0.001065 -0.020439 8.32347 6.39106 6.83733 -0.008638 -0.010664 0.005894 6.93285 8.78819 6.82370 0.001756 -0.002204 -0.023198 11.08694 6.39079 6.82807 -0.001593 -0.000589 -0.020658 7.21942 3.38874 9.60841 0.181871 -0.294423 -0.006605 7.21510 4.88789 9.25590 0.212966 0.357268 -0.539172 5.18651 4.14070 9.39211 -0.473244 -0.011386 -0.160767 3.78724 4.90774 9.32042 -0.023964 0.011347 0.041270 6.78244 4.23227 9.84681 -0.667190 0.015342 -2.283592 4.21567 4.05248 9.11593 0.177309 -0.004170 0.159814 8.46562 4.45961 11.73271 1.574623 0.719074 0.053797 6.44357 5.68810 12.50558 -0.692484 2.966085 0.671142 7.04820 4.57795 11.88891 -0.320042 -3.752848 2.075168 ----------------------------------------------------------------------------------- total drift: 0.000163 0.000277 -0.002427 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6665793662 eV energy without entropy= -454.6692190307 energy(sigma->0) = -454.66745925 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.218 7.204 7.798 2 0.377 0.218 7.204 7.798 3 0.377 0.218 7.204 7.798 4 0.377 0.218 7.204 7.799 5 0.376 0.218 7.204 7.798 6 0.377 0.217 7.206 7.800 7 0.376 0.218 7.204 7.798 8 0.376 0.218 7.204 7.798 9 0.376 0.217 7.206 7.800 10 0.377 0.218 7.204 7.798 11 0.377 0.218 7.204 7.799 12 0.377 0.218 7.204 7.798 13 0.376 0.217 7.206 7.800 14 0.377 0.218 7.204 7.798 15 0.376 0.218 7.204 7.798 16 0.378 0.217 7.204 7.799 17 0.367 0.277 7.198 7.843 18 0.367 0.277 7.199 7.843 19 0.367 0.277 7.198 7.842 20 0.366 0.275 7.199 7.839 21 0.367 0.277 7.199 7.843 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.203 7.844 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.841 28 0.366 0.276 7.202 7.844 29 0.368 0.278 7.197 7.842 30 0.367 0.277 7.197 7.842 31 0.366 0.276 7.203 7.845 32 0.367 0.278 7.197 7.842 33 0.366 0.273 7.197 7.835 34 0.365 0.271 7.197 7.833 35 0.365 0.272 7.193 7.831 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.837 41 0.365 0.271 7.198 7.834 42 0.366 0.273 7.198 7.838 43 0.366 0.273 7.198 7.838 44 0.365 0.273 7.198 7.836 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.794 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.791 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.216 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.149 0.619 0.354 2.122 66 1.149 0.635 0.351 2.135 67 1.126 0.696 0.326 2.148 68 1.167 0.622 0.349 2.138 69 0.149 0.644 0.000 0.793 70 0.147 0.639 0.000 0.786 71 0.154 0.629 0.000 0.783 72 0.154 0.630 0.000 0.785 73 0.523 0.703 0.132 1.358 -------------------------------------------------- tot 29.45 21.55 462.38 513.38 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): 5787.952 User time (sec): 4621.205 System time (sec): 1166.747 Elapsed time (sec): 5794.315 Maximum memory used (kb): 222804. Average memory used (kb): N/A Minor page faults: 211204 Major page faults: 0 Voluntary context switches: 3558