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 2024.10.03 05:29:07 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 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 8 2.77 4 2.77 1 2.77 3 2.77 15 2.77 11 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 14 2.77 7 2.77 12 2.77 1 2.77 4 2.77 2 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 26 2.78 32 2.78 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 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 9 2.77 13 2.77 4 2.77 7 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 13 2.77 1 2.77 6 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 6 2.77 16 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 6 2.77 13 2.77 4 2.77 11 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 28 2.78 17 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 2 2.77 21 2.78 30 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.78 30 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 8 2.77 10 2.77 5 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 1 2.78 10 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77 29 2.77 1 2.78 5 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.78 16 2.78 5 2.78 10 2.78 35 2.78 21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.78 15 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 2 2.78 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.78 14 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.77 33 2.78 16 2.78 12 2.78 14 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 12 2.78 10 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.78 14 2.78 33 2.78 13 2.78 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.78 6 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.78 49 2.78 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 27 2.77 43 2.77 20 2.78 40 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78 58 2.79 24 2.79 57 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 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 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 42 2.78 49 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.084 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 37 2.77 30 2.77 46 2.77 40 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80 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- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.18 66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64 67 0.252 0.431 0.323- 70 1.00 68 1.59 66 2.18 65 2.18 51 2.71 68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63 69 0.390 0.441 0.338- 65 0.98 66 0.98 70 0.170 0.422 0.314- 68 0.98 67 1.00 71 0.533 0.466 0.404- 72 0.283 0.596 0.431- 73 0.397 0.473 0.411- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666701270 0.666699130 0.999880940 0.416703010 0.916696640 0.999881560 0.416706560 0.666695470 0.999885080 0.166707840 0.916693250 0.999875710 0.916683830 0.416684870 0.999867050 0.916674690 0.166664310 0.999864540 0.666697900 0.416699780 0.999873050 0.166696560 0.166676370 0.999869350 0.916684040 0.916740030 0.999872180 0.916683220 0.666735640 0.999871300 0.666703370 0.916698660 0.999870710 0.166696940 0.666722830 0.999879400 0.666748550 0.166674380 0.999868630 0.416734130 0.416689510 0.999878170 0.416740990 0.166677700 0.999871530 0.166709260 0.416699070 0.999858870 0.750036130 0.749983960 0.078027900 0.750033190 0.500056080 0.078025120 0.500041500 0.750010740 0.078050420 0.000157430 0.499939160 0.078085760 0.500010450 0.000015540 0.078024140 0.249947110 0.250130050 0.078074110 0.250063540 0.000020650 0.078020800 0.000117180 0.250093850 0.078053000 0.500022610 0.500068310 0.078024750 0.250069690 0.750014010 0.078024400 0.249967090 0.499959260 0.078074180 0.000099220 0.749887130 0.078045210 0.750092500 0.249952950 0.078022990 0.750056900 0.000052620 0.078026950 0.499922360 0.250065680 0.078040710 0.999994140 0.000051030 0.078024170 0.332617640 0.333106670 0.156068710 0.084226330 0.582025780 0.156273640 0.084483010 0.333497160 0.156540950 0.833653210 0.582918260 0.155650680 0.584125090 0.082954420 0.155434720 0.584039450 0.832805800 0.155579790 0.333969690 0.082409490 0.155564210 0.834067250 0.832906330 0.155408490 0.583915540 0.582555560 0.155699880 0.584558660 0.332170870 0.155230350 0.333823920 0.583253690 0.155454950 0.834211250 0.332575290 0.155423250 0.333710320 0.832785260 0.155630550 0.083509390 0.083057040 0.155406550 0.083311790 0.833202730 0.155336140 0.833895350 0.082764770 0.155801570 0.420007300 0.415176920 0.233473900 0.419737200 0.163005620 0.234497380 0.167934870 0.414659540 0.236909170 0.668225520 0.165065460 0.235202610 0.167740280 0.667463540 0.234449330 0.917600050 0.915595180 0.234971710 0.915847680 0.667065070 0.234729940 0.667971600 0.915239610 0.234872330 0.167982310 0.163128110 0.234579720 0.915591670 0.415649420 0.234724980 0.917596000 0.165331160 0.234951210 0.668046610 0.415352460 0.235032810 0.418087910 0.914689040 0.234912930 0.417976640 0.665625560 0.235329860 0.167719970 0.915295910 0.234852460 0.667251400 0.665609970 0.235001320 0.474770350 0.352118480 0.330974640 0.395869250 0.509756950 0.318271690 0.251566520 0.431028280 0.323303900 0.086124020 0.510379210 0.320852260 0.390214100 0.440501390 0.337778430 0.169638300 0.421672230 0.313827840 0.532511030 0.465588660 0.403676000 0.283014620 0.595535390 0.430953630 0.397117880 0.473348470 0.410534190 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66670127 0.66669913 0.99988094 0.41670301 0.91669664 0.99988156 0.41670656 0.66669547 0.99988508 0.16670784 0.91669325 0.99987571 0.91668383 0.41668487 0.99986705 0.91667469 0.16666431 0.99986454 0.66669790 0.41669978 0.99987305 0.16669656 0.16667637 0.99986935 0.91668404 0.91674003 0.99987218 0.91668322 0.66673564 0.99987130 0.66670337 0.91669866 0.99987071 0.16669694 0.66672283 0.99987940 0.66674855 0.16667438 0.99986863 0.41673413 0.41668951 0.99987817 0.41674099 0.16667770 0.99987153 0.16670926 0.41669907 0.99985887 0.75003613 0.74998396 0.07802790 0.75003319 0.50005608 0.07802512 0.50004150 0.75001074 0.07805042 0.00015743 0.49993916 0.07808576 0.50001045 0.00001554 0.07802414 0.24994711 0.25013005 0.07807411 0.25006354 0.00002065 0.07802080 0.00011718 0.25009385 0.07805300 0.50002261 0.50006831 0.07802475 0.25006969 0.75001401 0.07802440 0.24996709 0.49995926 0.07807418 0.00009922 0.74988713 0.07804521 0.75009250 0.24995295 0.07802299 0.75005690 0.00005262 0.07802695 0.49992236 0.25006568 0.07804071 0.99999414 0.00005103 0.07802417 0.33261764 0.33310667 0.15606871 0.08422633 0.58202578 0.15627364 0.08448301 0.33349716 0.15654095 0.83365321 0.58291826 0.15565068 0.58412509 0.08295442 0.15543472 0.58403945 0.83280580 0.15557979 0.33396969 0.08240949 0.15556421 0.83406725 0.83290633 0.15540849 0.58391554 0.58255556 0.15569988 0.58455866 0.33217087 0.15523035 0.33382392 0.58325369 0.15545495 0.83421125 0.33257529 0.15542325 0.33371032 0.83278526 0.15563055 0.08350939 0.08305704 0.15540655 0.08331179 0.83320273 0.15533614 0.83389535 0.08276477 0.15580157 0.42000730 0.41517692 0.23347390 0.41973720 0.16300562 0.23449738 0.16793487 0.41465954 0.23690917 0.66822552 0.16506546 0.23520261 0.16774028 0.66746354 0.23444933 0.91760005 0.91559518 0.23497171 0.91584768 0.66706507 0.23472994 0.66797160 0.91523961 0.23487233 0.16798231 0.16312811 0.23457972 0.91559167 0.41564942 0.23472498 0.91759600 0.16533116 0.23495121 0.66804661 0.41535246 0.23503281 0.41808791 0.91468904 0.23491293 0.41797664 0.66562556 0.23532986 0.16771997 0.91529591 0.23485246 0.66725140 0.66560997 0.23500132 0.47477035 0.35211848 0.33097464 0.39586925 0.50975695 0.31827169 0.25156652 0.43102828 0.32330390 0.08612402 0.51037921 0.32085226 0.39021410 0.44050139 0.33777843 0.16963830 0.42167223 0.31382784 0.53251103 0.46558866 0.40367600 0.28301462 0.59553539 0.43095363 0.39711788 0.47334847 0.41053419 position of ions in cartesian coordinates (Angst): 11.08746359 6.40133639 29.04895103 9.70160658 8.80169674 29.04896904 8.31577695 6.40130125 29.04907131 6.92991634 8.80166419 29.04879909 12.47305368 4.00081521 29.04854749 11.08697588 1.60023355 29.04847457 9.70156733 4.00095837 29.04872181 2.77211021 1.60034934 29.04861431 15.24508678 8.80211335 29.04869653 13.85919086 6.40168694 29.04867096 12.47334676 8.80171614 29.04865382 5.54409697 6.40156395 29.04890629 8.31612558 1.60033023 29.04859339 6.93018708 4.00085976 29.04887055 5.54433517 1.60036211 29.04867765 4.15823935 4.00095156 29.04830984 12.47307414 7.20099877 2.26689854 11.08757884 4.80130697 2.26681778 9.70155713 7.20125590 2.26755280 2.77313314 4.80018436 2.26857952 5.54365200 0.00014921 2.26678931 4.15772203 2.40163294 2.26824105 2.77254393 0.00019827 2.26669227 1.38768191 2.40128536 2.26762776 8.31580434 4.80142440 2.26680703 6.93016280 7.20128730 2.26679686 5.54285928 4.80037735 2.26824309 4.15806185 7.20006905 2.26740144 9.70180221 2.39993251 2.26675590 8.31609753 0.00050523 2.26687094 6.92881580 2.40101489 2.26727070 11.08711790 0.00048997 2.26679018 5.53425868 3.19833603 4.53417215 4.16023970 5.58834208 4.54012586 2.78537951 3.20208533 4.54789186 12.47400799 5.59691126 4.52202737 6.93599013 0.79648994 4.51575322 11.09180428 7.99621574 4.51996785 4.15952144 0.79125777 4.51951521 13.86439477 7.99718098 4.51499117 9.70318081 5.59342879 4.52345675 8.32231601 3.18935091 4.50981577 6.93431008 5.60013191 4.51634095 11.09243119 3.19323397 4.51541998 8.31631638 7.99601852 4.52144255 1.38628280 0.79747525 4.51493481 5.54248715 8.00002687 4.51288923 9.70411671 0.79466900 4.52641109 6.95809142 3.98633658 6.78297947 5.55719786 1.56510450 6.81271403 4.16052153 3.98136893 6.88278234 8.32358163 1.58488213 6.83320266 5.55977046 6.40867590 6.81131806 15.24889608 8.79112103 6.82649446 13.85175349 6.40484998 6.81947046 12.47931933 8.78770702 6.82360723 2.76669559 1.56628059 6.81510621 12.45520505 3.99087330 6.81932636 11.08980010 1.58743326 6.82589889 9.70905154 3.98802203 6.82826956 9.70583179 8.78242070 6.82478676 8.32392721 6.39102847 6.83689958 6.93339164 8.78824758 6.82302996 11.08752512 6.39087878 6.82735470 7.21568257 3.38087863 9.61561094 7.21477494 4.89445024 9.24655963 5.17847656 4.13853400 9.39275746 3.78411002 4.90042489 9.32153141 6.76816213 4.22949041 9.81327744 4.21828179 4.04870154 9.11745508 8.48486399 4.47036676 11.72776066 6.43907544 5.71805511 12.52024155 7.02678979 4.54487287 11.92700761 -------------------------------------------------------------------------------------------------------- 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 4765 (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) : 0.4221595E+04 (-0.2538623E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.030075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003518 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866451 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -400459.56605193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.32162214 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00083930 eigenvalues EBANDS = 2458.44446482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.59484226 eV energy without entropy = 4221.59400296 energy(sigma->0) = 4221.59456249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4326010E+04 (-0.3929638E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.030075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003518 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866451 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -400459.56605193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.32162214 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00105756 eigenvalues EBANDS = -1867.56392273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.41544215 eV energy without entropy = -104.41438459 energy(sigma->0) = -104.41508963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3218060E+03 (-0.3012646E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.030075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003518 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866451 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -400459.56605193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.32162214 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01024981 eigenvalues EBANDS = -2189.38124202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.22145407 eV energy without entropy = -426.23170388 energy(sigma->0) = -426.22487068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8534662E+01 (-0.8375511E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.030075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003518 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866451 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -400459.56605193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.32162214 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01566636 eigenvalues EBANDS = -2197.92132067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.75611618 eV energy without entropy = -434.77178254 energy(sigma->0) = -434.76133830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.2866967E+00 (-0.2859951E+00) number of electron 674.0000015 magnetization 69.8846145 augmentation part 188.3742196 magnetization 53.6042561 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.030075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10087E+02 rms(broyden)= 0.10087E+02 rms(prec ) = 0.10160E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866451 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -400459.56605193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.32162214 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01577702 eigenvalues EBANDS = -2198.20812800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04281284 eV energy without entropy = -435.05858986 energy(sigma->0) = -435.04807185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9690 total energy-change (2. order) : 0.4562390E+02 (-0.1068786E+02) number of electron 674.0000016 magnetization 67.2643947 augmentation part 199.7095230 magnetization 51.0304745 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.921770 electrons x Angstroem Tr[quadrupol] -14388.827624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024857 eV added-field ion interaction 16.705537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74454E+01 rms(broyden)= 0.74447E+01 rms(prec ) = 0.80385E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8508 0.8508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.33286167 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399608.65840561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.59969949 PAW double counting = 52172.49710084 -50464.72894518 entropy T*S EENTRO = 0.00937902 eigenvalues EBANDS = -2935.36398285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.41891289 eV energy without entropy = -389.42829192 energy(sigma->0) = -389.42203923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11523 total energy-change (2. order) :-0.4576101E+03 (-0.4887880E+02) number of electron 674.0000014 magnetization 65.7799849 augmentation part 181.0536461 magnetization 44.7699075 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -7.112696 electrons x Angstroem Tr[quadrupol] -14411.820234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.480052 eV added-field ion interaction -107.683965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15307E+02 rms(broyden)= 0.15306E+02 rms(prec ) = 0.20705E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5780 1.0112 0.1449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1244.48816557 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -400514.70565576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.70110193 PAW double counting = 55885.54789231 -54208.37472230 entropy T*S EENTRO = 0.00558790 eigenvalues EBANDS = -2321.58480473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02905536 eV energy without entropy = -847.03464326 energy(sigma->0) = -847.03091800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9930 total energy-change (2. order) : 0.3518094E+03 (-0.1135846E+02) number of electron 674.0000015 magnetization 62.7447260 augmentation part 194.9837202 magnetization 51.2635597 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.405085 electrons x Angstroem Tr[quadrupol] -14408.854051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.057758 eV added-field ion interaction 33.849322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91208E+01 rms(broyden)= 0.91204E+01 rms(prec ) = 0.10271E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6226 1.3793 0.3342 0.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.44374634 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -400304.03830447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.17717948 PAW double counting = 57827.37642770 -56174.55602212 entropy T*S EENTRO = 0.00407566 eigenvalues EBANDS = -2298.52017092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.21968861 eV energy without entropy = -495.22376427 energy(sigma->0) = -495.22104716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) : 0.7927099E+02 (-0.7222293E+01) number of electron 674.0000016 magnetization 59.7919339 augmentation part 200.4067279 magnetization 50.3621424 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.692673 electrons x Angstroem Tr[quadrupol] -14386.038309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014037 eV added-field ion interaction -20.820276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58399E+01 rms(broyden)= 0.58397E+01 rms(prec ) = 0.78156E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7229 1.7576 0.6623 0.3508 0.1210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.81786946 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399604.27940532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.00039764 PAW double counting = 60817.15199419 -59196.73754044 entropy T*S EENTRO = -0.02429936 eigenvalues EBANDS = -2837.77109430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94869841 eV energy without entropy = -415.92439905 energy(sigma->0) = -415.94059862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10291 total energy-change (2. order) : 0.3639092E+02 (-0.3781982E+01) number of electron 674.0000016 magnetization 57.8409246 augmentation part 200.0717430 magnetization 42.8139807 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -2.229585 electrons x Angstroem Tr[quadrupol] -14412.192969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.145431 eV added-field ion interaction -67.016548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36764E+01 rms(broyden)= 0.36762E+01 rms(prec ) = 0.50433E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7106 1.9046 0.5956 0.5956 0.3333 0.1239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.49020368 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -400243.28104231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.71350688 PAW double counting = 61576.59637735 -59951.12568025 entropy T*S EENTRO = -0.01454314 eigenvalues EBANDS = -2125.82998222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.55778029 eV energy without entropy = -379.54323715 energy(sigma->0) = -379.55293258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10320 total energy-change (2. order) :-0.2672507E+01 (-0.1943042E+01) number of electron 674.0000016 magnetization 56.4544924 augmentation part 200.5040653 magnetization 40.1495318 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.419369 electrons x Angstroem Tr[quadrupol] -14418.274637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005145 eV added-field ion interaction -15.107837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40675E+01 rms(broyden)= 0.40668E+01 rms(prec ) = 0.52014E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6699 2.1329 0.5822 0.4590 0.4590 0.1245 0.2616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.53919999 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -400343.33297667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.73460202 PAW double counting = 62199.96786912 -60577.91968509 entropy T*S EENTRO = -0.01036781 eigenvalues EBANDS = -2076.10230885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.23028758 eV energy without entropy = -382.21991977 energy(sigma->0) = -382.22683164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9955 total energy-change (2. order) : 0.9302992E+01 (-0.5713738E+00) number of electron 674.0000016 magnetization 55.3982208 augmentation part 200.6229182 magnetization 39.8838408 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.077152 electrons x Angstroem Tr[quadrupol] -14412.448060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction -3.239809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25556E+01 rms(broyden)= 0.25555E+01 rms(prec ) = 0.31496E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6552 2.0483 0.5317 0.5317 0.5430 0.5430 0.1244 0.2646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.41219966 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -400225.12829759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90017155 PAW double counting = 62784.23405092 -61168.96668296 entropy T*S EENTRO = -0.01079497 eigenvalues EBANDS = -2188.26132153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.92729522 eV energy without entropy = -372.91650024 energy(sigma->0) = -372.92369689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) : 0.8827497E+00 (-0.2883343E+00) number of electron 674.0000016 magnetization 54.4842598 augmentation part 200.9655989 magnetization 38.1798561 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.262535 electrons x Angstroem Tr[quadrupol] -14406.307614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002016 eV added-field ion interaction 13.374410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18299E+01 rms(broyden)= 0.18299E+01 rms(prec ) = 0.22644E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6335 2.0679 0.6821 0.6821 0.1244 0.4301 0.4301 0.3930 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.02457631 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -400075.44405864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98788272 PAW double counting = 62489.11901856 -60871.62174026 entropy T*S EENTRO = -0.00227970 eigenvalues EBANDS = -2355.00132428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.04454556 eV energy without entropy = -372.04226586 energy(sigma->0) = -372.04378566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.2076954E+01 (-0.1500005E+00) number of electron 674.0000016 magnetization 52.3187799 augmentation part 200.9777152 magnetization 36.9460473 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.362190 electrons x Angstroem Tr[quadrupol] -14402.257873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003838 eV added-field ion interaction 17.370534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12890E+01 rms(broyden)= 0.12890E+01 rms(prec ) = 0.13693E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6693 2.1283 0.9233 0.9233 0.5496 0.4412 0.4412 0.1244 0.2783 0.2144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.01887829 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399991.52070963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.99972854 PAW double counting = 62507.81177033 -60890.60074605 entropy T*S EENTRO = -0.01467859 eigenvalues EBANDS = -2441.70912253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.12149993 eV energy without entropy = -374.10682134 energy(sigma->0) = -374.11660706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10577 total energy-change (2. order) :-0.7794580E+01 (-0.1823993E+00) number of electron 674.0000016 magnetization 50.1604325 augmentation part 201.0168630 magnetization 35.2199691 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.501561 electrons x Angstroem Tr[quadrupol] -14396.456179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007360 eV added-field ion interaction 21.061761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18127E+01 rms(broyden)= 0.18126E+01 rms(prec ) = 0.22354E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6584 1.9993 0.9868 0.9868 0.6000 0.6000 0.4121 0.4121 0.1244 0.2511 0.2118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.70658416 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399889.36771273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.36318128 PAW double counting = 62659.47852681 -61043.50784288 entropy T*S EENTRO = -0.01370559 eigenvalues EBANDS = -2549.46849027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.91607950 eV energy without entropy = -381.90237390 energy(sigma->0) = -381.91151097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10613 total energy-change (2. order) :-0.2534117E+01 (-0.1702723E+00) number of electron 674.0000016 magnetization 47.8361387 augmentation part 200.5800826 magnetization 32.4425820 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.513747 electrons x Angstroem Tr[quadrupol] -14397.382010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007722 eV added-field ion interaction 13.909299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13024E+01 rms(broyden)= 0.13023E+01 rms(prec ) = 0.15972E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6850 1.7110 1.7110 0.9071 0.7111 0.7111 0.1244 0.3956 0.3956 0.3892 0.2823 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.55375975 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399941.87924086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.88814247 PAW double counting = 62569.54949299 -60950.59963918 entropy T*S EENTRO = -0.01652368 eigenvalues EBANDS = -2493.83956769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.45019648 eV energy without entropy = -384.43367280 energy(sigma->0) = -384.44468858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10957 total energy-change (2. order) :-0.4694240E+01 (-0.1798993E+00) number of electron 674.0000016 magnetization 45.6109540 augmentation part 200.1894471 magnetization 30.7104077 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.459857 electrons x Angstroem Tr[quadrupol] -14398.850342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006187 eV added-field ion interaction 9.706178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92689E+00 rms(broyden)= 0.92685E+00 rms(prec ) = 0.10309E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7033 1.9157 1.9157 0.9897 0.6749 0.6749 0.6923 0.3810 0.3810 0.1244 0.2698 0.2319 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.35217400 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399994.06626978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.46980001 PAW double counting = 62469.67661106 -60848.44623810 entropy T*S EENTRO = -0.00267722 eigenvalues EBANDS = -2441.02121627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.14443658 eV energy without entropy = -389.14175936 energy(sigma->0) = -389.14354418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10362 total energy-change (2. order) :-0.2565671E+01 (-0.7305366E-01) number of electron 674.0000016 magnetization 43.8698574 augmentation part 200.1957316 magnetization 29.5496221 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.596578 electrons x Angstroem Tr[quadrupol] -14398.077125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010412 eV added-field ion interaction 16.151882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68633E+00 rms(broyden)= 0.68632E+00 rms(prec ) = 0.76198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7013 2.0326 2.0326 0.9609 0.6787 0.6787 0.7080 0.4181 0.4181 0.1244 0.3526 0.2596 0.2596 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.79365193 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399975.22195644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.58162621 PAW double counting = 62495.72556076 -60875.21794325 entropy T*S EENTRO = -0.00393279 eigenvalues EBANDS = -2466.26049375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.71010761 eV energy without entropy = -391.70617481 energy(sigma->0) = -391.70879668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10554 total energy-change (2. order) :-0.2640569E+01 (-0.4878474E-01) number of electron 674.0000016 magnetization 42.0446515 augmentation part 200.3276288 magnetization 28.4482065 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.728380 electrons x Angstroem Tr[quadrupol] -14397.279438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015521 eV added-field ion interaction 34.932859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67039E+00 rms(broyden)= 0.67038E+00 rms(prec ) = 0.74548E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7035 2.1478 2.1478 0.7231 0.7231 0.7928 0.7928 0.5676 0.4184 0.4184 0.1244 0.3032 0.2727 0.2247 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.56952064 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399933.34739026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.50986470 PAW double counting = 62461.77386742 -60841.74717854 entropy T*S EENTRO = -0.00843133 eigenvalues EBANDS = -2526.99430893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.35067658 eV energy without entropy = -394.34224525 energy(sigma->0) = -394.34786614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11031 total energy-change (2. order) :-0.2238766E+01 (-0.4708569E-01) number of electron 674.0000016 magnetization 39.2244553 augmentation part 200.4308253 magnetization 26.4498466 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.828878 electrons x Angstroem Tr[quadrupol] -14396.313181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020100 eV added-field ion interaction 42.225806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60818E+00 rms(broyden)= 0.60817E+00 rms(prec ) = 0.65300E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7186 2.2141 2.2141 1.0157 1.0157 0.7248 0.7248 0.5314 0.5314 0.3867 0.3867 0.1244 0.2661 0.2412 0.2122 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.85788840 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399899.93007643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.88775679 PAW double counting = 62380.67168816 -60760.42398079 entropy T*S EENTRO = -0.01656795 eigenvalues EBANDS = -2568.52953088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.58944299 eV energy without entropy = -396.57287503 energy(sigma->0) = -396.58392034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11713 total energy-change (2. order) :-0.2855646E+01 (-0.7976052E-01) number of electron 674.0000016 magnetization 36.1527499 augmentation part 200.4864055 magnetization 24.5737346 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.949942 electrons x Angstroem Tr[quadrupol] -14395.367709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026400 eV added-field ion interaction 51.227490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58755E+00 rms(broyden)= 0.58754E+00 rms(prec ) = 0.61866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7487 2.2584 2.2584 1.3150 1.3150 0.6893 0.6893 0.6435 0.6435 0.3947 0.3947 0.1244 0.3424 0.2580 0.2580 0.1924 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.85327234 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399867.72078417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.95911131 PAW double counting = 62290.87238549 -60670.27799326 entropy T*S EENTRO = -0.01741464 eigenvalues EBANDS = -2611.00704555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.44508876 eV energy without entropy = -399.42767412 energy(sigma->0) = -399.43928388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11716 total energy-change (2. order) :-0.2770334E+01 (-0.7210097E-01) number of electron 674.0000016 magnetization 30.9031803 augmentation part 200.4267769 magnetization 20.3354649 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.003919 electrons x Angstroem Tr[quadrupol] -14394.407071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029485 eV added-field ion interaction 48.147615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62582E+00 rms(broyden)= 0.62581E+00 rms(prec ) = 0.68736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8421 3.6790 2.2837 1.4863 1.4863 0.7018 0.7018 0.6525 0.6525 0.5485 0.3948 0.3948 0.1244 0.3036 0.2618 0.2485 0.1918 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.77031225 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399852.76345143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.94477487 PAW double counting = 62255.55440860 -60634.93259722 entropy T*S EENTRO = -0.01521803 eigenvalues EBANDS = -2623.66703155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.21542279 eV energy without entropy = -402.20020476 energy(sigma->0) = -402.21035011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12916 total energy-change (2. order) :-0.4220475E+01 (-0.1703170E+00) number of electron 674.0000016 magnetization 24.9914859 augmentation part 200.2356291 magnetization 16.6645035 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.967031 electrons x Angstroem Tr[quadrupol] -14394.059080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027358 eV added-field ion interaction 37.722696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70239E+00 rms(broyden)= 0.70238E+00 rms(prec ) = 0.78475E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9119 5.1885 2.4192 1.5261 1.5261 0.7154 0.7154 0.6496 0.6496 0.6385 0.3894 0.3894 0.1244 0.3428 0.2604 0.2445 0.2445 0.1917 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.34751982 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399852.88536723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.83722421 PAW double counting = 62153.68499927 -60532.55970498 entropy T*S EENTRO = -0.02898448 eigenvalues EBANDS = -2614.72496459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.43589826 eV energy without entropy = -406.40691378 energy(sigma->0) = -406.42623676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13041 total energy-change (2. order) :-0.3448061E+01 (-0.1642690E+00) number of electron 674.0000016 magnetization 23.2378159 augmentation part 200.0958189 magnetization 17.5911913 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.862729 electrons x Angstroem Tr[quadrupol] -14394.889468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021775 eV added-field ion interaction 31.079918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64612E+00 rms(broyden)= 0.64610E+00 rms(prec ) = 0.68877E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8832 5.4068 2.4450 1.5419 1.5419 0.7172 0.7172 0.6587 0.6587 0.6182 0.3890 0.3890 0.3453 0.1244 0.2616 0.2394 0.2394 0.1912 0.1969 0.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.71032508 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399863.05879801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.13096221 PAW double counting = 62002.66669175 -60380.66153742 entropy T*S EENTRO = -0.02768939 eigenvalues EBANDS = -2599.53729330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88395936 eV energy without entropy = -409.85626997 energy(sigma->0) = -409.87472957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10867 total energy-change (2. order) :-0.9854593E+00 (-0.1521334E-01) number of electron 674.0000016 magnetization 23.5541342 augmentation part 200.0449337 magnetization 18.7279011 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.799855 electrons x Angstroem Tr[quadrupol] -14395.312295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018717 eV added-field ion interaction 26.428401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60746E+00 rms(broyden)= 0.60746E+00 rms(prec ) = 0.64153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8529 5.3692 2.4303 1.5304 1.5304 0.7168 0.7168 0.6537 0.6537 0.6339 0.3886 0.3886 0.2316 0.3597 0.1244 0.2621 0.2507 0.2507 0.1974 0.1903 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.06186622 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399870.40225747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.31206065 PAW double counting = 61964.61054442 -60342.36786928 entropy T*S EENTRO = -0.02165886 eigenvalues EBANDS = -2587.95548401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.86941861 eV energy without entropy = -410.84775975 energy(sigma->0) = -410.86219899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10647 total energy-change (2. order) : 0.1559445E+00 (-0.1472861E-02) number of electron 674.0000016 magnetization 24.1894292 augmentation part 200.0519065 magnetization 19.2087697 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.813832 electrons x Angstroem Tr[quadrupol] -14395.178117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019377 eV added-field ion interaction 26.890242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60579E+00 rms(broyden)= 0.60579E+00 rms(prec ) = 0.63920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8467 5.3130 2.4228 1.5171 1.5171 0.7522 0.7175 0.7175 0.6552 0.6552 0.6241 0.3865 0.3865 0.3768 0.1244 0.2684 0.2684 0.2625 0.2371 0.2066 0.1922 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.52304804 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399868.54863408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.44453532 PAW double counting = 61969.04097089 -60346.82396011 entropy T*S EENTRO = -0.02341387 eigenvalues EBANDS = -2590.21940005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.71347413 eV energy without entropy = -410.69006026 energy(sigma->0) = -410.70566951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) : 0.2691277E+00 (-0.9122302E-03) number of electron 674.0000016 magnetization 26.3044983 augmentation part 200.0659215 magnetization 20.9853932 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.841484 electrons x Angstroem Tr[quadrupol] -14394.883732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020716 eV added-field ion interaction 27.803908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59988E+00 rms(broyden)= 0.59988E+00 rms(prec ) = 0.63209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8838 5.1437 2.4025 2.0100 1.5036 1.5036 0.7205 0.7205 0.6762 0.6762 0.5734 0.4676 0.4676 0.3946 0.3946 0.1244 0.3315 0.2558 0.2558 0.2516 0.2012 0.1918 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.43537438 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399863.95496961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.68087634 PAW double counting = 61973.58366352 -60351.37648370 entropy T*S EENTRO = -0.02670532 eigenvalues EBANDS = -2595.67948173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.44434641 eV energy without entropy = -410.41764109 energy(sigma->0) = -410.43544464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12434 total energy-change (2. order) : 0.6518815E+00 (-0.6545472E-02) number of electron 674.0000016 magnetization 30.4831974 augmentation part 200.0920183 magnetization 24.0016048 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.939971 electrons x Angstroem Tr[quadrupol] -14396.056822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025849 eV added-field ion interaction 70.321493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60345E+00 rms(broyden)= 0.60345E+00 rms(prec ) = 0.64031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 5.0949 3.9730 2.4039 1.4847 1.4847 0.7252 0.7252 0.6830 0.6830 0.6145 0.6145 0.5799 0.3912 0.3912 0.1244 0.3391 0.2664 0.2664 0.2527 0.2384 0.1918 0.2021 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.94782658 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399851.35845511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.31257304 PAW double counting = 61998.04586950 -60375.94298643 entropy T*S EENTRO = -0.03288802 eigenvalues EBANDS = -2650.65778416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79246487 eV energy without entropy = -409.75957686 energy(sigma->0) = -409.78150220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14473 total energy-change (2. order) : 0.9189597E+00 (-0.1543160E-01) number of electron 674.0000016 magnetization 35.4686585 augmentation part 200.1282475 magnetization 26.7050951 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.034185 electrons x Angstroem Tr[quadrupol] -14393.600752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031290 eV added-field ion interaction 55.770433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63296E+00 rms(broyden)= 0.63295E+00 rms(prec ) = 0.68658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0129 5.7819 5.2128 2.4415 1.4608 1.4608 0.7183 0.7183 0.7410 0.7410 0.6399 0.6399 0.6005 0.3897 0.3897 0.4131 0.1244 0.3113 0.2665 0.2547 0.2470 0.2027 0.1917 0.1875 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.39132592 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399831.75003250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.46693483 PAW double counting = 62035.17031679 -60413.14170414 entropy T*S EENTRO = -0.02085578 eigenvalues EBANDS = -2655.88286996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.87350513 eV energy without entropy = -408.85264935 energy(sigma->0) = -408.86655320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14929 total energy-change (2. order) : 0.7496069E+00 (-0.1910536E-01) number of electron 674.0000016 magnetization 28.5660105 augmentation part 200.1267864 magnetization 18.3026391 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.126879 electrons x Angstroem Tr[quadrupol] -14391.557115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037150 eV added-field ion interaction 47.320353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68538E+00 rms(broyden)= 0.68537E+00 rms(prec ) = 0.70644E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9123 5.8481 2.3386 1.8575 1.8575 1.4510 1.4510 0.7176 0.7176 0.7920 0.7920 0.6567 0.6000 0.6000 0.3905 0.3905 0.3904 0.1244 0.3110 0.2616 0.2576 0.2467 0.2019 0.1917 0.1861 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.93538487 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399813.70295498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.69890851 PAW double counting = 62051.49751649 -60429.32397807 entropy T*S EENTRO = -0.00176427 eigenvalues EBANDS = -2666.12039053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.12389827 eV energy without entropy = -408.12213401 energy(sigma->0) = -408.12331019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14524 total energy-change (2. order) :-0.2419473E+01 (-0.2455119E-01) number of electron 674.0000016 magnetization 16.6848100 augmentation part 200.0690618 magnetization 8.5724145 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.975786 electrons x Angstroem Tr[quadrupol] -14395.863595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027856 eV added-field ion interaction 78.823648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54706E+00 rms(broyden)= 0.54705E+00 rms(prec ) = 0.56980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0896 9.0498 2.6126 2.6126 2.2637 1.4494 1.4494 0.9864 0.9864 0.7135 0.7135 0.5841 0.5841 0.6240 0.6240 0.3913 0.3913 0.1244 0.3486 0.3039 0.2597 0.2597 0.2457 0.2017 0.1917 0.1751 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.44797433 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399848.38270808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.00749705 PAW double counting = 62010.86171908 -60388.59629252 entropy T*S EENTRO = -0.02449377 eigenvalues EBANDS = -2662.75044726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.54337146 eV energy without entropy = -410.51887769 energy(sigma->0) = -410.53520687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16728 total energy-change (2. order) :-0.2664670E+01 (-0.1059063E+00) number of electron 674.0000016 magnetization 7.1501126 augmentation part 199.9518894 magnetization 4.1343742 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.612788 electrons x Angstroem Tr[quadrupol] -14400.443005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010986 eV added-field ion interaction 58.642474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60787E+00 rms(broyden)= 0.60784E+00 rms(prec ) = 0.62373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1833 11.9197 2.8019 2.8019 2.2268 1.4768 1.4768 1.0336 1.0336 0.7135 0.7135 0.5889 0.5889 0.6088 0.6088 0.3915 0.3915 0.1244 0.3525 0.3127 0.2662 0.2662 0.2495 0.2495 0.2017 0.1917 0.1751 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.28367114 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399917.42476794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.58510952 PAW double counting = 61917.22137270 -60294.59985056 entropy T*S EENTRO = -0.00526391 eigenvalues EBANDS = -2574.16169208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.20804140 eV energy without entropy = -413.20277750 energy(sigma->0) = -413.20628677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15943 total energy-change (2. order) :-0.1115492E+01 (-0.4362982E-01) number of electron 674.0000016 magnetization 3.2277134 augmentation part 199.9447733 magnetization 1.9937113 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.315578 electrons x Angstroem Tr[quadrupol] -14403.140675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002914 eV added-field ion interaction 31.141736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42391E+00 rms(broyden)= 0.42389E+00 rms(prec ) = 0.44420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1945 13.3130 2.7434 2.7434 2.1981 1.4942 1.4942 1.0334 1.0334 0.7133 0.7133 0.6017 0.6017 0.5905 0.5905 0.3917 0.3917 0.3579 0.1244 0.3158 0.2689 0.2689 0.2418 0.2418 0.2284 0.2017 0.1917 0.1751 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.79100480 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399962.33870135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.51867129 PAW double counting = 61863.68419889 -60241.11677092 entropy T*S EENTRO = 0.01194548 eigenvalues EBANDS = -2501.76726166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.32353375 eV energy without entropy = -414.33547923 energy(sigma->0) = -414.32751558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13623 total energy-change (2. order) :-0.4302065E+00 (-0.9172965E-02) number of electron 674.0000016 magnetization 2.6879830 augmentation part 199.9571436 magnetization 2.1992971 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.124002 electrons x Angstroem Tr[quadrupol] -14403.991261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000450 eV added-field ion interaction 6.687044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38419E+00 rms(broyden)= 0.38419E+00 rms(prec ) = 0.39592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1644 13.4178 2.7030 2.7030 2.1814 1.5069 1.5069 1.0195 1.0195 0.7128 0.7128 0.6006 0.6006 0.5941 0.5941 0.3922 0.3922 0.3038 0.3038 0.3544 0.1244 0.3071 0.2610 0.2610 0.2439 0.1917 0.2021 0.2008 0.1824 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.33877694 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399982.05361164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06985186 PAW double counting = 61854.96804603 -60232.58023560 entropy T*S EENTRO = 0.00940439 eigenvalues EBANDS = -2457.39935192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75374022 eV energy without entropy = -414.76314461 energy(sigma->0) = -414.75687502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10740 total energy-change (2. order) : 0.4034014E-02 (-0.9670240E-03) number of electron 674.0000016 magnetization 4.6316423 augmentation part 199.9571958 magnetization 4.3248683 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.065184 electrons x Angstroem Tr[quadrupol] -14404.392396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000124 eV added-field ion interaction 1.959295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37316E+00 rms(broyden)= 0.37315E+00 rms(prec ) = 0.39129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1826 13.4204 2.8353 2.8353 1.9984 1.6245 1.6245 0.9797 0.9797 0.9266 0.9266 0.7156 0.7156 0.6079 0.6079 0.5616 0.5616 0.3914 0.3914 0.1244 0.3352 0.3352 0.2945 0.2596 0.2596 0.2462 0.2017 0.1917 0.1830 0.1751 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.61135335 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399988.56630856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06774813 PAW double counting = 61867.52763456 -60245.28281148 entropy T*S EENTRO = 0.00814809 eigenvalues EBANDS = -2446.00885002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.74970621 eV energy without entropy = -414.75785430 energy(sigma->0) = -414.75242224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13574 total energy-change (2. order) :-0.6124167E+00 (-0.5772511E-02) number of electron 674.0000016 magnetization 4.8102678 augmentation part 199.9672266 magnetization 4.2177833 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.062812 electrons x Angstroem Tr[quadrupol] -14404.599775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction 1.138355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35747E+00 rms(broyden)= 0.35747E+00 rms(prec ) = 0.43127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2384 15.4927 2.8473 2.8473 1.8937 1.8937 1.6022 1.1433 1.1433 0.9281 0.9281 0.7140 0.7140 0.5954 0.5954 0.5204 0.5204 0.3908 0.3908 0.4336 0.4018 0.1244 0.3024 0.2834 0.2594 0.2594 0.2457 0.2017 0.1917 0.1829 0.1751 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.79042218 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399989.88142735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.36491797 PAW double counting = 61942.47026484 -60320.85777915 entropy T*S EENTRO = 0.00623506 eigenvalues EBANDS = -2443.14813615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36212287 eV energy without entropy = -415.36835793 energy(sigma->0) = -415.36420123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13691 total energy-change (2. order) :-0.3307508E+00 (-0.6157886E-02) number of electron 674.0000016 magnetization 2.1867720 augmentation part 200.0047114 magnetization 1.5522507 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.035608 electrons x Angstroem Tr[quadrupol] -14405.180914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 1.920228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30145E+00 rms(broyden)= 0.30145E+00 rms(prec ) = 0.36587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3074 18.3460 2.6273 2.6273 2.0756 2.0756 1.5637 1.2005 1.2005 0.8858 0.8858 0.7124 0.7124 0.6995 0.6995 0.6373 0.5004 0.5004 0.3909 0.3909 0.3932 0.1244 0.3364 0.3047 0.2623 0.2623 0.2569 0.2460 0.2017 0.1917 0.1829 0.1751 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.57237328 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399988.18444184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.80480076 PAW double counting = 61989.89270601 -60368.91717390 entropy T*S EENTRO = 0.00261598 eigenvalues EBANDS = -2444.75713367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69287365 eV energy without entropy = -415.69548963 energy(sigma->0) = -415.69374564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12845 total energy-change (2. order) :-0.9610682E-01 (-0.4178852E-02) number of electron 674.0000016 magnetization 1.3543767 augmentation part 200.0346741 magnetization 1.2024663 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.111669 electrons x Angstroem Tr[quadrupol] -14405.943201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000365 eV added-field ion interaction -3.689705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19469E+00 rms(broyden)= 0.19468E+00 rms(prec ) = 0.20921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 20.2237 2.5410 2.5410 2.1940 2.1940 1.6188 1.3015 1.3015 0.9004 0.9004 0.7139 0.7139 0.7092 0.7092 0.6189 0.5046 0.5046 0.4518 0.3911 0.3911 0.1244 0.3622 0.3335 0.2988 0.2591 0.2591 0.2467 0.2400 0.2017 0.1917 0.1830 0.1751 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.96211237 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399989.58972367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.51616602 PAW double counting = 61973.50725656 -60352.71505275 entropy T*S EENTRO = 0.00510853 eigenvalues EBANDS = -2437.36822725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78898047 eV energy without entropy = -415.79408900 energy(sigma->0) = -415.79068331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11065 total energy-change (2. order) :-0.2586519E+00 (-0.1164391E-02) number of electron 674.0000016 magnetization 1.4214382 augmentation part 200.0460717 magnetization 1.4118335 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.140934 electrons x Angstroem Tr[quadrupol] -14406.172785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000581 eV added-field ion interaction -2.974686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17368E+00 rms(broyden)= 0.17368E+00 rms(prec ) = 0.18733E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 20.7888 2.5232 2.5232 2.2440 2.2440 1.6246 1.3477 1.3477 0.9068 0.9068 0.7145 0.7145 0.7138 0.7138 0.5159 0.5159 0.5574 0.3911 0.3911 0.4510 0.4510 0.3591 0.1244 0.3006 0.2605 0.2585 0.2585 0.2452 0.1917 0.2017 0.2007 0.1830 0.1751 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.67691530 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399987.46358272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.18502274 PAW double counting = 61970.12989323 -60349.38452005 entropy T*S EENTRO = 0.00457435 eigenvalues EBANDS = -2440.08931492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04763234 eV energy without entropy = -416.05220669 energy(sigma->0) = -416.04915712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10323 total energy-change (2. order) :-0.1043601E+00 (-0.4181724E-03) number of electron 674.0000016 magnetization 1.4885279 augmentation part 200.0491169 magnetization 1.4525844 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.126413 electrons x Angstroem Tr[quadrupol] -14406.092462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000468 eV added-field ion interaction -1.913859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14510E+00 rms(broyden)= 0.14510E+00 rms(prec ) = 0.15608E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 21.3321 2.4776 2.4776 2.3277 2.3277 1.5793 1.4317 1.4317 0.8829 0.8829 0.7151 0.7151 0.7852 0.7852 0.6371 0.6371 0.5850 0.5028 0.5028 0.3908 0.3908 0.3665 0.1244 0.3106 0.3015 0.2597 0.2597 0.2451 0.2443 0.2017 0.1917 0.1830 0.1751 0.1665 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.73785567 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399983.67464106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04265116 PAW double counting = 61975.23944942 -60354.53039488 entropy T*S EENTRO = 0.00455871 eigenvalues EBANDS = -2444.86485121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15199247 eV energy without entropy = -416.15655118 energy(sigma->0) = -416.15351204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.1740826E+00 (-0.6274935E-03) number of electron 674.0000016 magnetization 1.0863883 augmentation part 200.0640998 magnetization 1.0285182 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.084506 electrons x Angstroem Tr[quadrupol] -14405.744552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction -3.800757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13480E+00 rms(broyden)= 0.13480E+00 rms(prec ) = 0.15261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3450 21.8301 2.4418 2.4418 2.4767 2.4767 1.6256 1.3897 1.3897 0.9860 0.9860 0.8520 0.8520 0.7133 0.7133 0.6575 0.6575 0.6140 0.4990 0.4990 0.3909 0.3909 0.3777 0.1244 0.3334 0.3111 0.2984 0.2595 0.2595 0.2467 0.2423 0.2017 0.1917 0.1830 0.1751 0.1674 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85121645 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399973.61217451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.79366311 PAW double counting = 61983.10635045 -60362.49359704 entropy T*S EENTRO = 0.00385555 eigenvalues EBANDS = -2452.86876882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32607509 eV energy without entropy = -416.32993064 energy(sigma->0) = -416.32736027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11275 total energy-change (2. order) :-0.1034366E+00 (-0.7268410E-03) number of electron 674.0000016 magnetization 1.3623564 augmentation part 200.0863030 magnetization 1.3723110 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.059807 electrons x Angstroem Tr[quadrupol] -14405.390943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction -3.403647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11560E+00 rms(broyden)= 0.11560E+00 rms(prec ) = 0.13401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 21.7932 2.4448 2.4448 2.5758 2.5758 1.7776 1.4435 1.4435 1.0490 1.0490 0.8922 0.8922 0.7128 0.7128 0.6625 0.6625 0.6083 0.5002 0.5002 0.5196 0.3910 0.3910 0.1244 0.3603 0.3402 0.3018 0.2875 0.2596 0.2596 0.2459 0.2403 0.2017 0.1917 0.1830 0.1751 0.1674 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.24843060 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399959.36288332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58562351 PAW double counting = 61985.40012161 -60364.87621178 entropy T*S EENTRO = 0.00354324 eigenvalues EBANDS = -2467.32151526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42951169 eV energy without entropy = -416.43305493 energy(sigma->0) = -416.43069277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11206 total energy-change (2. order) :-0.1274340E+00 (-0.6124320E-03) number of electron 674.0000016 magnetization 1.9729191 augmentation part 200.1032277 magnetization 1.9069785 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.019525 electrons x Angstroem Tr[quadrupol] -14404.687163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -1.227704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90461E-01 rms(broyden)= 0.90460E-01 rms(prec ) = 0.10294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 21.6465 2.7338 2.7338 2.4348 2.4348 2.0749 1.5583 1.5583 1.0703 1.0703 0.9123 0.9123 0.7132 0.7132 0.6659 0.6659 0.6089 0.6089 0.5262 0.5262 0.3909 0.3909 0.4260 0.3619 0.1244 0.3064 0.3008 0.2758 0.2596 0.2596 0.2460 0.2401 0.2017 0.1917 0.1830 0.1751 0.1674 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42446716 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399939.85528886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37117629 PAW double counting = 61991.46501245 -60370.99695411 entropy T*S EENTRO = 0.00324007 eigenvalues EBANDS = -2488.86197839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55694567 eV energy without entropy = -416.56018574 energy(sigma->0) = -416.55802570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12516 total energy-change (2. order) :-0.2109117E+00 (-0.1526477E-02) number of electron 674.0000016 magnetization 1.5296881 augmentation part 200.1311400 magnetization 1.2899394 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.070790 electrons x Angstroem Tr[quadrupol] -14403.201744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction 4.239899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70338E-01 rms(broyden)= 0.70335E-01 rms(prec ) = 0.73562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 21.9649 2.9475 2.9475 2.4446 2.4446 1.9747 1.6461 1.6461 1.1161 1.1161 0.8733 0.8733 0.7134 0.7134 0.7601 0.7601 0.6544 0.6544 0.5726 0.5038 0.5038 0.3909 0.3909 0.1244 0.3702 0.3332 0.3194 0.2999 0.2701 0.2596 0.2596 0.2461 0.2398 0.2017 0.1917 0.1830 0.1751 0.1674 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.89193458 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399901.42166648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02879270 PAW double counting = 62001.20021348 -60380.78835245 entropy T*S EENTRO = 0.00282763 eigenvalues EBANDS = -2532.57498657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76785739 eV energy without entropy = -416.77068502 energy(sigma->0) = -416.76879994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11190 total energy-change (2. order) :-0.1144598E+00 (-0.4558649E-03) number of electron 674.0000016 magnetization 0.8927273 augmentation part 200.1471360 magnetization 0.7095496 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.119862 electrons x Angstroem Tr[quadrupol] -14402.471305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction 6.106149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58277E-01 rms(broyden)= 0.58275E-01 rms(prec ) = 0.66997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 22.2752 3.7380 2.8648 2.4591 2.4591 1.9394 1.9394 1.4684 1.2494 1.2494 0.8675 0.8675 0.7134 0.7134 0.8165 0.8165 0.6516 0.6516 0.5438 0.5041 0.5041 0.4644 0.3910 0.3910 0.1244 0.3532 0.3416 0.3016 0.3016 0.2596 0.2596 0.2624 0.2460 0.2396 0.2017 0.1917 0.1830 0.1751 0.1674 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.75791091 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399882.60400903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86162962 PAW double counting = 62000.18108550 -60379.77293318 entropy T*S EENTRO = 0.00278585 eigenvalues EBANDS = -2553.20216655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88231716 eV energy without entropy = -416.88510300 energy(sigma->0) = -416.88324577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11559 total energy-change (2. order) :-0.5691930E-01 (-0.6287496E-03) number of electron 674.0000016 magnetization 0.9088490 augmentation part 200.1658188 magnetization 0.8178885 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.174878 electrons x Angstroem Tr[quadrupol] -14401.556032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000895 eV added-field ion interaction 7.865324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45097E-01 rms(broyden)= 0.45095E-01 rms(prec ) = 0.56495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 22.2788 5.0949 2.4588 2.4588 2.6640 2.2382 2.2382 1.3221 1.3221 1.2562 0.8724 0.8724 0.7133 0.7133 0.8030 0.8030 0.6659 0.6659 0.6365 0.6365 0.5073 0.5073 0.3910 0.3910 0.3794 0.1244 0.3541 0.3176 0.2996 0.2794 0.2594 0.2594 0.2459 0.2508 0.2394 0.2017 0.1917 0.1830 0.1751 0.1674 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.51661175 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399860.68332398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75034565 PAW double counting = 62001.55097889 -60381.17583140 entropy T*S EENTRO = 0.00289690 eigenvalues EBANDS = -2576.79429398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93923646 eV energy without entropy = -416.94213336 energy(sigma->0) = -416.94020209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12607 total energy-change (2. order) :-0.5251888E-01 (-0.1288066E-02) number of electron 674.0000016 magnetization 0.5109784 augmentation part 200.1873121 magnetization 0.3728138 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.265097 electrons x Angstroem Tr[quadrupol] -14399.749979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002056 eV added-field ion interaction 9.550165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42196E-01 rms(broyden)= 0.42192E-01 rms(prec ) = 0.45304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 22.7005 6.2834 2.4670 2.4670 2.5441 2.4650 2.4650 1.3931 1.3931 1.0638 1.0638 0.8738 0.8738 0.7134 0.7134 0.7515 0.7354 0.7354 0.6569 0.6569 0.5022 0.5022 0.5275 0.3910 0.3910 0.3598 0.3598 0.1244 0.3102 0.3007 0.2755 0.2596 0.2596 0.2458 0.2451 0.2390 0.2017 0.1917 0.1830 0.1751 0.1674 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.20029161 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399823.44161788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61645057 PAW double counting = 62013.37267037 -60393.08541892 entropy T*S EENTRO = 0.00246855 eigenvalues EBANDS = -2615.54997936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99175534 eV energy without entropy = -416.99422389 energy(sigma->0) = -416.99257819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11616 total energy-change (2. order) :-0.2155529E-01 (-0.6151101E-03) number of electron 674.0000016 magnetization -0.0574841 augmentation part 200.1918469 magnetization -0.1312947 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.302808 electrons x Angstroem Tr[quadrupol] -14398.715126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002683 eV added-field ion interaction 7.294824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39784E-01 rms(broyden)= 0.39783E-01 rms(prec ) = 0.44598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4290 23.1484 6.9544 2.4680 2.4680 2.5733 2.5733 2.4911 1.4245 1.4245 1.1956 1.1956 0.8765 0.8765 0.7134 0.7134 0.7508 0.7508 0.7260 0.6468 0.6468 0.5985 0.5081 0.5081 0.3910 0.3910 0.1244 0.3822 0.3626 0.3426 0.3141 0.3004 0.2747 0.2596 0.2596 0.2462 0.2446 0.2391 0.2017 0.1917 0.1830 0.1751 0.1674 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.94432437 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399805.19545588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57054649 PAW double counting = 62016.91268268 -60396.64206324 entropy T*S EENTRO = 0.00237266 eigenvalues EBANDS = -2631.49909744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01331063 eV energy without entropy = -417.01568329 energy(sigma->0) = -417.01410152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11140 total energy-change (2. order) :-0.5737717E-01 (-0.3694123E-03) number of electron 674.0000016 magnetization -0.1354317 augmentation part 200.1883812 magnetization -0.0939938 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.300827 electrons x Angstroem Tr[quadrupol] -14399.118440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002648 eV added-field ion interaction 20.710457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30201E-01 rms(broyden)= 0.30201E-01 rms(prec ) = 0.32388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4405 23.1388 7.7940 2.4649 2.4649 2.6336 2.6336 2.1403 1.5366 1.5366 1.3792 1.3792 0.8821 0.8821 0.7134 0.7134 0.8534 0.8534 0.6561 0.6561 0.6294 0.6294 0.6294 0.5081 0.5081 0.3910 0.3910 0.1244 0.3626 0.3626 0.3248 0.3053 0.2987 0.2735 0.2596 0.2596 0.2460 0.2439 0.2391 0.2017 0.1917 0.1830 0.1751 0.1674 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.35999170 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399800.28143100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51391235 PAW double counting = 62016.18918089 -60395.90796484 entropy T*S EENTRO = 0.00232471 eigenvalues EBANDS = -2649.84008132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07068781 eV energy without entropy = -417.07301252 energy(sigma->0) = -417.07146271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11201 total energy-change (2. order) :-0.7424499E-01 (-0.2608714E-03) number of electron 674.0000016 magnetization -0.0632891 augmentation part 200.1821569 magnetization -0.0038859 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.303438 electrons x Angstroem Tr[quadrupol] -14398.626968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002694 eV added-field ion interaction 14.552769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23502E-01 rms(broyden)= 0.23501E-01 rms(prec ) = 0.25312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4474 23.0090 7.0724 2.3136 2.3136 2.6250 2.1514 1.9389 1.9389 1.1657 1.1657 0.8328 0.8328 0.7171 0.7171 0.7290 0.7028 0.5716 0.5716 0.5921 0.5921 0.4674 0.4674 0.1445 0.3643 0.3643 0.1654 0.1680 0.1745 0.1823 0.1950 0.2046 0.3174 0.3042 0.2978 0.2727 0.2626 0.2626 0.2394 0.2465 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.20225784 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399797.41855267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44126517 PAW double counting = 62017.69195581 -60397.40409767 entropy T*S EENTRO = 0.00223494 eigenvalues EBANDS = -2646.55337594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14493280 eV energy without entropy = -417.14716774 energy(sigma->0) = -417.14567778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11307 total energy-change (2. order) :-0.2584673E-01 (-0.2102141E-03) number of electron 674.0000016 magnetization 0.0631621 augmentation part 200.1677240 magnetization 0.1109900 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.275410 electrons x Angstroem Tr[quadrupol] -14399.179340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002219 eV added-field ion interaction 22.247550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16130E-01 rms(broyden)= 0.16127E-01 rms(prec ) = 0.18975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 22.7182 8.0810 2.3298 2.3298 2.7911 2.1537 2.1537 1.5575 1.2642 1.2642 1.0057 0.8159 0.8159 0.7580 0.7580 0.7220 0.5662 0.5662 0.5772 0.5602 0.5602 0.5075 0.1466 0.3807 0.3698 0.3498 0.1654 0.1681 0.1743 0.1825 0.1950 0.2047 0.3109 0.3016 0.2921 0.2726 0.2622 0.2622 0.2393 0.2465 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.89751287 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399803.79594361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45277280 PAW double counting = 62010.87571509 -60390.50318824 entropy T*S EENTRO = 0.00241681 eigenvalues EBANDS = -2647.99344497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17077953 eV energy without entropy = -417.17319634 energy(sigma->0) = -417.17158513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11031 total energy-change (2. order) :-0.3125567E-01 (-0.1058077E-03) number of electron 674.0000016 magnetization 0.0655555 augmentation part 200.1618278 magnetization 0.0774060 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.265196 electrons x Angstroem Tr[quadrupol] -14399.275948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002058 eV added-field ion interaction 25.378724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19870E-01 rms(broyden)= 0.19870E-01 rms(prec ) = 0.27760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4625 22.7225 8.9064 2.3248 2.3248 2.7993 2.2363 2.2363 1.5460 1.5460 1.1441 1.1441 0.8234 0.8234 0.7504 0.7504 0.7266 0.6256 0.5683 0.5683 0.5697 0.5697 0.4878 0.4878 0.3671 0.3671 0.1471 0.3251 0.3251 0.1654 0.1681 0.1744 0.1823 0.1951 0.2047 0.2994 0.2932 0.2726 0.2632 0.2632 0.2394 0.2465 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.02884850 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399803.64504995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42876357 PAW double counting = 62010.75394437 -60390.36544172 entropy T*S EENTRO = 0.00234232 eigenvalues EBANDS = -2651.29882200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20203520 eV energy without entropy = -417.20437752 energy(sigma->0) = -417.20281597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10695 total energy-change (2. order) :-0.3229036E-01 (-0.4846350E-04) number of electron 674.0000016 magnetization -0.0061647 augmentation part 200.1606375 magnetization -0.0027685 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.263990 electrons x Angstroem Tr[quadrupol] -14398.822442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002039 eV added-field ion interaction 16.599118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13572E-01 rms(broyden)= 0.13571E-01 rms(prec ) = 0.18475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4776 22.9005 9.7826 2.3241 2.3241 2.7860 2.3336 2.3336 1.6799 1.6799 1.1772 1.1772 0.8302 0.8302 0.7389 0.7389 0.7672 0.7162 0.5668 0.5668 0.5728 0.5728 0.5602 0.5118 0.3798 0.3750 0.1456 0.3468 0.3239 0.1654 0.1680 0.1744 0.1823 0.1949 0.2041 0.3030 0.2986 0.2720 0.2720 0.2724 0.2591 0.2393 0.2464 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.24926119 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399803.70833317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39615851 PAW double counting = 62010.03177454 -60389.64011987 entropy T*S EENTRO = 0.00233909 eigenvalues EBANDS = -2642.45878557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23432556 eV energy without entropy = -417.23666465 energy(sigma->0) = -417.23510526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11187 total energy-change (2. order) :-0.5132169E-01 (-0.5537281E-04) number of electron 674.0000016 magnetization -0.0152149 augmentation part 200.1620343 magnetization -0.0041030 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.252620 electrons x Angstroem Tr[quadrupol] -14398.627242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001867 eV added-field ion interaction 12.115560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12413E-01 rms(broyden)= 0.12413E-01 rms(prec ) = 0.17085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 22.9503 10.5348 2.3187 2.3187 2.7675 2.4839 2.4839 1.7418 1.7418 1.1707 1.1707 1.0891 0.8454 0.8454 0.7363 0.7363 0.7651 0.5612 0.5612 0.5776 0.5776 0.5808 0.5808 0.4979 0.3748 0.3748 0.1439 0.3491 0.1655 0.1679 0.1745 0.1824 0.1940 0.2038 0.3159 0.3030 0.2963 0.2726 0.2613 0.2613 0.2574 0.2394 0.2464 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.76587564 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399803.61412661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33965553 PAW double counting = 62008.27988610 -60387.89133507 entropy T*S EENTRO = 0.00243486 eigenvalues EBANDS = -2638.06141744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28564725 eV energy without entropy = -417.28808211 energy(sigma->0) = -417.28645887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10781 total energy-change (2. order) :-0.2812260E-01 (-0.2989195E-04) number of electron 674.0000016 magnetization 0.0065238 augmentation part 200.1628665 magnetization 0.0168812 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.240675 electrons x Angstroem Tr[quadrupol] -14398.588444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001695 eV added-field ion interaction 10.106505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11315E-01 rms(broyden)= 0.11315E-01 rms(prec ) = 0.15885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 16.6818 8.2618 2.3606 2.3606 2.6102 2.2107 2.2107 1.9073 1.1875 0.9688 0.9688 0.7874 0.7874 0.7423 0.7423 0.6640 0.6640 0.6632 0.5225 0.5225 0.4775 0.0997 0.3941 0.3653 0.3653 0.3395 0.1671 0.1655 0.1746 0.1835 0.2012 0.2141 0.3181 0.3026 0.2949 0.2736 0.2390 0.2440 0.2537 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.75699238 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399804.65969863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31155665 PAW double counting = 62007.38420488 -60387.00058978 entropy T*S EENTRO = 0.00244666 eigenvalues EBANDS = -2635.00206175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31376985 eV energy without entropy = -417.31621652 energy(sigma->0) = -417.31458541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) :-0.1894785E-02 (-0.9772467E-05) number of electron 674.0000016 magnetization -0.0221358 augmentation part 200.1626619 magnetization -0.0151374 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.232941 electrons x Angstroem Tr[quadrupol] -14398.634173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001587 eV added-field ion interaction 9.086724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77050E-02 rms(broyden)= 0.77048E-02 rms(prec ) = 0.10801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3341 16.8691 8.6222 2.3410 2.3410 2.5913 2.3140 2.3140 2.0089 1.3524 0.8044 0.8044 0.9755 0.9755 0.7413 0.7413 0.6625 0.6625 0.6673 0.5805 0.5259 0.5259 0.4789 0.1028 0.3885 0.3637 0.3515 0.1652 0.1672 0.1746 0.1835 0.2006 0.2102 0.3193 0.3174 0.3019 0.2915 0.2732 0.2537 0.2390 0.2500 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.73731921 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399806.70350053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31676523 PAW double counting = 62007.86948037 -60387.49314318 entropy T*S EENTRO = 0.00250222 eigenvalues EBANDS = -2631.93846767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31566464 eV energy without entropy = -417.31816686 energy(sigma->0) = -417.31649871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8975 total energy-change (2. order) :-0.5583301E-02 (-0.7335578E-05) number of electron 674.0000016 magnetization -0.0163668 augmentation part 200.1622759 magnetization -0.0064807 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.227842 electrons x Angstroem Tr[quadrupol] -14398.638639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001519 eV added-field ion interaction 8.208031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55641E-02 rms(broyden)= 0.55639E-02 rms(prec ) = 0.78884E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 17.0067 8.9588 2.3451 2.3451 2.7404 2.7404 2.1770 2.1770 1.4165 0.8105 0.8105 0.9957 0.9957 0.7855 0.7855 0.7380 0.7380 0.6520 0.6520 0.5251 0.5251 0.4683 0.1006 0.4177 0.3760 0.3699 0.3411 0.1652 0.1672 0.1746 0.1833 0.2010 0.2069 0.3187 0.3032 0.2967 0.2390 0.2536 0.2496 0.2440 0.2756 0.2739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.85869451 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399807.61054128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31412007 PAW double counting = 62007.71812387 -60387.34269550 entropy T*S EENTRO = 0.00243336 eigenvalues EBANDS = -2630.15476267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32124794 eV energy without entropy = -417.32368130 energy(sigma->0) = -417.32205906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8981 total energy-change (2. order) :-0.2791758E-02 (-0.7373729E-05) number of electron 674.0000016 magnetization -0.0025439 augmentation part 200.1619039 magnetization 0.0047035 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.220324 electrons x Angstroem Tr[quadrupol] -14398.739159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001420 eV added-field ion interaction 7.937218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24667E-02 rms(broyden)= 0.24660E-02 rms(prec ) = 0.26553E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 17.0185 9.4664 2.3840 2.3840 2.8424 2.8424 2.2053 2.2053 1.4531 0.8448 0.8448 0.9957 0.9957 0.8629 0.8629 0.7827 0.7827 0.7062 0.6811 0.0742 0.5243 0.5243 0.4993 0.4993 0.4003 0.3631 0.3631 0.1653 0.1672 0.1746 0.1831 0.2011 0.2070 0.3392 0.3184 0.3031 0.2954 0.2388 0.2523 0.2438 0.2478 0.2688 0.2739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.58798013 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399809.77018607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31567996 PAW double counting = 62007.81024817 -60387.43841487 entropy T*S EENTRO = 0.00247854 eigenvalues EBANDS = -2627.72520529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32403970 eV energy without entropy = -417.32651824 energy(sigma->0) = -417.32486588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8027 total energy-change (2. order) :-0.1557807E-02 (-0.3805685E-05) number of electron 674.0000016 magnetization 0.0178917 augmentation part 200.1620885 magnetization 0.0210010 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.216909 electrons x Angstroem Tr[quadrupol] -14398.772818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001376 eV added-field ion interaction 7.814185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23442E-02 rms(broyden)= 0.23440E-02 rms(prec ) = 0.27856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 17.3978 10.2446 2.9158 2.9158 2.2929 2.2929 2.2192 2.2192 1.5052 1.0813 1.0813 1.0103 1.0103 0.8459 0.8459 0.7782 0.7782 0.7335 0.6796 0.0666 0.5266 0.5266 0.5119 0.5119 0.4300 0.3861 0.3578 0.3578 0.1653 0.1672 0.1745 0.1830 0.2004 0.2041 0.3358 0.3183 0.3006 0.2966 0.2388 0.2522 0.2437 0.2476 0.2677 0.2737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.46499046 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399810.51963860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31525796 PAW double counting = 62007.38000438 -60387.00665672 entropy T*S EENTRO = 0.00246647 eigenvalues EBANDS = -2626.85540118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32559750 eV energy without entropy = -417.32806398 energy(sigma->0) = -417.32641966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7715 total energy-change (2. order) :-0.1053440E-02 (-0.3128581E-05) number of electron 674.0000016 magnetization 0.0232496 augmentation part 200.1621375 magnetization 0.0210322 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.214547 electrons x Angstroem Tr[quadrupol] -14398.754491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001347 eV added-field ion interaction 7.088964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12779E-02 rms(broyden)= 0.12776E-02 rms(prec ) = 0.13575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3114 14.2794 8.9978 3.1655 2.6227 1.9999 1.9999 1.9467 1.9467 1.6899 1.2330 0.8111 0.8111 0.9213 0.9213 0.7780 0.6561 0.5842 0.5606 0.5606 0.5080 0.5080 0.0710 0.4055 0.3828 0.1745 0.1653 0.1671 0.1830 0.3567 0.3454 0.3156 0.3120 0.2319 0.2391 0.2421 0.2480 0.2641 0.2833 0.2733 0.2936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.73980013 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399810.91681721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31490860 PAW double counting = 62007.06438434 -60386.68848284 entropy T*S EENTRO = 0.00246465 eigenvalues EBANDS = -2625.73628832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32665094 eV energy without entropy = -417.32911559 energy(sigma->0) = -417.32747249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6890 total energy-change (2. order) :-0.6040906E-03 (-0.1175079E-05) number of electron 674.0000016 magnetization 0.0137299 augmentation part 200.1620382 magnetization 0.0098546 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.213040 electrons x Angstroem Tr[quadrupol] -14398.768950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001328 eV added-field ion interaction 7.039175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12660E-02 rms(broyden)= 0.12658E-02 rms(prec ) = 0.13651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3050 14.3692 8.9624 3.3262 2.5945 2.0364 2.0364 2.0630 2.0630 1.7413 1.1994 0.8023 0.8023 0.9336 0.9336 0.7842 0.6747 0.6747 0.5656 0.5656 0.5070 0.5070 0.0727 0.4567 0.3924 0.3775 0.1653 0.1745 0.1671 0.1830 0.3485 0.3425 0.3149 0.2319 0.2391 0.2420 0.2479 0.3004 0.2918 0.2637 0.2779 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.69002910 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399811.26363148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31528248 PAW double counting = 62007.09857157 -60386.72200703 entropy T*S EENTRO = 0.00247000 eigenvalues EBANDS = -2625.34134940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32725503 eV energy without entropy = -417.32972504 energy(sigma->0) = -417.32807837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6261 total energy-change (2. order) :-0.3861511E-03 (-0.6667206E-06) number of electron 674.0000016 magnetization 0.0001217 augmentation part 200.1621618 magnetization -0.0020311 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.211759 electrons x Angstroem Tr[quadrupol] -14399.101753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001312 eV added-field ion interaction 13.314975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10608E-02 rms(broyden)= 0.10605E-02 rms(prec ) = 0.13088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 15.0386 8.9168 3.4783 2.0386 2.0386 2.6178 2.2426 2.2426 1.7591 1.1929 1.1929 0.8039 0.8039 0.9070 0.9070 0.7841 0.6478 0.5105 0.5105 0.5673 0.5673 0.5704 0.0727 0.4066 0.3822 0.3664 0.3446 0.1653 0.1672 0.1745 0.1829 0.3209 0.3132 0.2944 0.2845 0.2289 0.2732 0.2636 0.2561 0.2462 0.2393 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.96584601 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399811.51598318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31535514 PAW double counting = 62007.05320493 -60386.67652411 entropy T*S EENTRO = 0.00246017 eigenvalues EBANDS = -2631.36537986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32764119 eV energy without entropy = -417.33010135 energy(sigma->0) = -417.32846124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6429 total energy-change (2. order) :-0.4533252E-03 (-0.6483822E-06) number of electron 674.0000016 magnetization -0.0033575 augmentation part 200.1622183 magnetization -0.0031341 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.210558 electrons x Angstroem Tr[quadrupol] -14399.269308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001297 eV added-field ion interaction 16.380599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10271E-02 rms(broyden)= 0.10268E-02 rms(prec ) = 0.14106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 15.5214 8.9254 3.8860 2.0261 2.0261 2.4429 2.3436 2.3436 1.7500 1.3350 1.3350 0.8044 0.8044 0.9116 0.9116 0.7886 0.6579 0.6189 0.5698 0.5698 0.5053 0.5053 0.0729 0.4346 0.3918 0.3779 0.3586 0.1653 0.1672 0.1745 0.1829 0.3382 0.3229 0.3101 0.2945 0.2844 0.2270 0.2732 0.2636 0.2510 0.2391 0.2397 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.03148428 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399811.70428070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31560906 PAW double counting = 62007.08801609 -60386.71134848 entropy T*S EENTRO = 0.00247002 eigenvalues EBANDS = -2634.24342449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32809451 eV energy without entropy = -417.33056453 energy(sigma->0) = -417.32891785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4507 total energy-change (2. order) :-0.3094825E-03 (-0.3885957E-06) number of electron 674.0000016 magnetization -0.0001469 augmentation part 200.1622344 magnetization 0.0008381 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.209529 electrons x Angstroem Tr[quadrupol] -14399.341196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001284 eV added-field ion interaction 17.550816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57559E-03 rms(broyden)= 0.57506E-03 rms(prec ) = 0.80967E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3280 15.5227 8.9627 4.1168 2.0558 2.0558 2.5198 2.5198 2.2245 1.7418 1.3644 1.3644 0.8017 0.8017 0.9407 0.8781 0.8781 0.7734 0.6506 0.6094 0.5077 0.5077 0.5428 0.5428 0.0730 0.4125 0.3892 0.3650 0.1653 0.1672 0.1745 0.1829 0.3500 0.3338 0.3195 0.2248 0.3045 0.2949 0.2816 0.2729 0.2634 0.2508 0.2387 0.2392 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.20171404 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399811.92829811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31578353 PAW double counting = 62007.12126294 -60386.74506765 entropy T*S EENTRO = 0.00246755 eigenvalues EBANDS = -2635.18964601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32840399 eV energy without entropy = -417.33087154 energy(sigma->0) = -417.32922651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4225 total energy-change (2. order) :-0.1370233E-03 (-0.2096937E-06) number of electron 674.0000016 magnetization 0.0031140 augmentation part 200.1622433 magnetization 0.0033943 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.209066 electrons x Angstroem Tr[quadrupol] -14399.315780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001279 eV added-field ion interaction 16.888289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25206E-03 rms(broyden)= 0.25086E-03 rms(prec ) = 0.32084E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1164 9.7869 4.4994 4.0011 2.4564 1.9289 1.9289 2.1577 1.6887 1.5309 1.1263 1.1263 1.0029 1.0029 0.7375 0.7375 0.9106 0.7515 0.6142 0.6142 0.0519 0.5760 0.4318 0.3927 0.3927 0.1811 0.1653 0.1670 0.3466 0.3466 0.3402 0.3187 0.3168 0.2973 0.2734 0.2661 0.2277 0.2338 0.2466 0.2432 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.53919251 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399812.09463393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31595258 PAW double counting = 62007.13195279 -60386.75598201 entropy T*S EENTRO = 0.00246888 eigenvalues EBANDS = -2634.36087156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32854102 eV energy without entropy = -417.33100990 energy(sigma->0) = -417.32936398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3335 total energy-change (2. order) :-0.5337263E-04 (-0.8852048E-07) number of electron 674.0000016 magnetization 0.0005835 augmentation part 200.1621838 magnetization 0.0000620 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.208945 electrons x Angstroem Tr[quadrupol] -14399.286614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001277 eV added-field ion interaction 16.255057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24519E-03 rms(broyden)= 0.24399E-03 rms(prec ) = 0.28913E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1269 9.9393 4.4846 4.0645 2.8286 1.9364 1.9364 2.1904 1.6907 1.6907 1.2290 1.2290 1.0126 1.0126 0.7310 0.7310 0.9408 0.7179 0.6641 0.6641 0.0511 0.5652 0.5652 0.4238 0.3973 0.1811 0.1653 0.1671 0.3615 0.3456 0.3395 0.3198 0.3163 0.2964 0.2882 0.2734 0.2641 0.2285 0.2326 0.2462 0.2432 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.90596240 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399812.18127012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31623708 PAW double counting = 62007.15719708 -60386.78117001 entropy T*S EENTRO = 0.00247070 eigenvalues EBANDS = -2633.64140124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32859439 eV energy without entropy = -417.33106509 energy(sigma->0) = -417.32941795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3619 total energy-change (2. order) :-0.7702145E-04 (-0.9468597E-07) number of electron 674.0000016 magnetization 0.0001417 augmentation part 200.1621946 magnetization 0.0001335 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.208720 electrons x Angstroem Tr[quadrupol] -14399.257821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001274 eV added-field ion interaction 15.614831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18262E-03 rms(broyden)= 0.18100E-03 rms(prec ) = 0.20552E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1252 9.9639 4.3291 4.3291 2.8222 1.9502 1.9502 2.3342 1.9114 1.6784 1.2562 1.2562 0.7477 0.7477 1.0099 1.0099 0.9777 0.7337 0.7337 0.0510 0.6387 0.6125 0.5773 0.4507 0.4005 0.1653 0.1670 0.1812 0.3757 0.1964 0.3583 0.3455 0.3266 0.3144 0.3144 0.2968 0.2283 0.2734 0.2694 0.2374 0.2481 0.2443 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.26573932 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399812.26350478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31630978 PAW double counting = 62007.12392369 -60386.74794173 entropy T*S EENTRO = 0.00246631 eigenvalues EBANDS = -2632.91904371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32867141 eV energy without entropy = -417.33113772 energy(sigma->0) = -417.32949351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2930 total energy-change (2. order) :-0.2176908E-04 (-0.3811407E-07) number of electron 674.0000016 magnetization -0.0001552 augmentation part 200.1621961 magnetization -0.0000261 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.208519 electrons x Angstroem Tr[quadrupol] -14399.259909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001272 eV added-field ion interaction 15.599805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88620E-04 rms(broyden)= 0.85259E-04 rms(prec ) = 0.10449E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1222 10.0431 4.3407 4.3407 2.9215 1.9591 1.9591 2.4068 1.9813 1.6794 1.2260 1.2260 1.0166 1.0166 0.7481 0.7481 0.9716 0.8016 0.8016 0.0506 0.6474 0.6474 0.5723 0.5723 0.4229 0.1651 0.1672 0.1813 0.1852 0.3968 0.3689 0.3481 0.3408 0.3306 0.3213 0.3051 0.2963 0.2276 0.2734 0.2699 0.2373 0.2435 0.2478 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.25071510 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399812.32254538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31635466 PAW double counting = 62007.09509563 -60386.71916693 entropy T*S EENTRO = 0.00247090 eigenvalues EBANDS = -2632.84499687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32869318 eV energy without entropy = -417.33116408 energy(sigma->0) = -417.32951681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2757 total energy-change (2. order) :-0.1741807E-04 (-0.2226273E-07) number of electron 674.0000016 magnetization -0.0006927 augmentation part 200.1621973 magnetization -0.0005151 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.208439 electrons x Angstroem Tr[quadrupol] -14399.229223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001271 eV added-field ion interaction 14.971895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78428E-04 rms(broyden)= 0.74613E-04 rms(prec ) = 0.87956E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1352 10.3166 4.3116 4.3116 3.3609 1.9541 1.9541 2.4030 2.0647 1.7297 1.3603 1.1598 1.1598 0.7472 0.7472 1.0732 0.9736 0.9736 0.7342 0.7342 0.6489 0.0509 0.5771 0.5771 0.5118 0.4042 0.3969 0.1650 0.1672 0.1743 0.1811 0.3652 0.3476 0.3303 0.3303 0.3192 0.2241 0.2980 0.2933 0.2734 0.2697 0.2373 0.2478 0.2436 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.62280601 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399812.35401185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31639852 PAW double counting = 62007.07740634 -60386.70152081 entropy T*S EENTRO = 0.00246942 eigenvalues EBANDS = -2632.18563795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32871060 eV energy without entropy = -417.33118002 energy(sigma->0) = -417.32953374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2799 total energy-change (2. order) :-0.8980824E-05 (-0.2106639E-07) number of electron 674.0000016 magnetization -0.0006927 augmentation part 200.1621973 magnetization -0.0005151 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.208352 electrons x Angstroem Tr[quadrupol] -14399.229420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001270 eV added-field ion interaction 14.965656 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.61656793 Ewald energy TEWEN = 349980.94274641 -Hartree energ DENC = -399812.37076781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31640267 PAW double counting = 62007.05573487 -60386.67983932 entropy T*S EENTRO = 0.00246997 eigenvalues EBANDS = -2632.16266760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32871958 eV energy without entropy = -417.33118954 energy(sigma->0) = -417.32954290 -------------------------------------------------------------------------------------------------------- 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 -74.0146 2 -74.0134 3 -74.0155 4 -74.0118 5 -74.0089 6 -73.9940 7 -74.0120 8 -74.0089 9 -73.9954 10 -74.0096 11 -74.0124 12 -74.0109 13 -73.9949 14 -74.0089 15 -74.0090 16 -73.9934 17 -74.5216 18 -74.5142 19 -74.5222 20 -74.5060 21 -74.5199 22 -74.5068 23 -74.5156 24 -74.4859 25 -74.5205 26 -74.5231 27 -74.5079 28 -74.4925 29 -74.5354 30 -74.5304 31 -74.4885 32 -74.5312 33 -74.4891 34 -74.4817 35 -74.5028 36 -74.4930 37 -74.4903 38 -74.4957 39 -74.4964 40 -74.4901 41 -74.4904 42 -74.4991 43 -74.4965 44 -74.4956 45 -74.4937 46 -74.4997 47 -74.4957 48 -74.4879 49 -74.0296 50 -73.9638 51 -74.2999 52 -73.9716 53 -73.9659 54 -73.9860 55 -73.9605 56 -74.0015 57 -73.9652 58 -73.9658 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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) -37.67470 E6 (eV) : -19.9053 E8 (eV) : -17.7694 % E8 : 47.17 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 385570.76445384811.16193************ -200.09341 347.46497 156.41657 Hartree395718.92814395121.64702************ -75.36195 228.68746 185.45781 E(xc) -2991.45330 -2992.19873 -3010.84212 -0.50584 0.44446 -0.18718 Local ************************799253.46765 247.60736 -568.42411 -352.38694 n-local 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-.210E+01 -.396E-04 -.214E-03 0.109E-02 ----------------------------------------------------------------------------------------------- -.159E+02 0.270E+01 0.354E+02 -.995E-13 0.824E-12 -.909E-11 0.159E+02 -.270E+01 -.353E+02 -.216E-03 -.492E-03 -.174E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08746 6.40134 29.04895 -0.007784 0.007573 -0.184249 9.70161 8.80170 29.04897 -0.001463 -0.004310 -0.186511 8.31578 6.40130 29.04907 0.005292 0.007637 -0.182527 6.92992 8.80166 29.04880 -0.002745 0.004390 -0.215432 12.47305 4.00082 29.04855 -0.009096 -0.003474 -0.173684 11.08698 1.60023 29.04847 -0.019723 -0.004598 -0.214887 9.70157 4.00096 29.04872 -0.002160 -0.002568 -0.212960 2.77211 1.60035 29.04861 -0.009616 0.001198 -0.177167 15.24509 8.80211 29.04870 -0.003094 0.020871 -0.208084 13.85919 6.40169 29.04867 -0.005043 0.013930 -0.174779 12.47335 8.80172 29.04865 0.000468 0.004990 -0.210140 5.54410 6.40156 29.04891 0.000560 0.012554 -0.174373 8.31613 1.60033 29.04859 0.015401 -0.005846 -0.214194 6.93019 4.00086 29.04887 0.008752 -0.000492 -0.175394 5.54434 1.60036 29.04868 0.007018 -0.004919 -0.175231 4.15824 4.00095 29.04831 -0.003800 0.002294 -0.195272 12.47307 7.20100 2.26690 -0.003398 -0.025187 0.137691 11.08758 4.80131 2.26682 0.015641 0.004487 0.130411 9.70156 7.20126 2.26755 0.003068 -0.008910 0.184304 2.77313 4.80018 2.26858 0.042434 -0.040744 0.249628 5.54365 0.00015 2.26679 -0.016483 -0.006232 0.132924 4.15772 2.40163 2.26824 -0.019303 0.040137 0.231166 2.77254 0.00020 2.26669 0.018329 0.001454 0.120885 1.38768 2.40129 2.26763 0.083458 0.039447 0.192009 8.31580 4.80142 2.26681 0.006177 0.010013 0.121456 6.93016 7.20129 2.26680 0.012197 -0.003690 0.128752 5.54286 4.80038 2.26824 -0.047796 -0.031070 0.208245 4.15806 7.20007 2.26740 -0.001840 -0.074441 0.158742 9.70180 2.39993 2.26676 0.021702 -0.024406 0.129347 8.31610 0.00051 2.26687 0.013563 0.008148 0.129570 6.92882 2.40101 2.26727 -0.060835 0.021541 0.152126 11.08712 0.00049 2.26679 0.002591 0.012478 0.116336 5.53426 3.19834 4.53417 0.006802 0.002964 0.041775 4.16024 5.58834 4.54013 0.002978 0.002625 0.048875 2.78538 3.20209 4.54789 -0.001956 -0.001085 0.044669 12.47401 5.59691 4.52203 0.001515 -0.003311 0.058568 6.93599 0.79649 4.51575 -0.000903 0.005813 0.055889 11.09180 7.99622 4.51997 0.006399 0.007135 0.047669 4.15952 0.79126 4.51952 0.000943 0.007757 0.059405 13.86439 7.99718 4.51499 0.001877 0.000541 0.055259 9.70318 5.59343 4.52346 0.000668 -0.009637 0.046608 8.32232 3.18935 4.50982 -0.007749 0.001131 0.058529 6.93431 5.60013 4.51634 -0.003544 -0.008915 0.058791 11.09243 3.19323 4.51542 -0.002161 -0.001690 0.058784 8.31632 7.99602 4.52144 -0.008930 0.006245 0.047833 1.38628 0.79748 4.51493 -0.000912 0.003097 0.053235 5.54249 8.00003 4.51289 -0.002723 -0.001478 0.056062 9.70412 0.79467 4.52641 0.001752 0.004529 0.046064 6.95809 3.98634 6.78298 -0.010439 0.008296 0.000847 5.55720 1.56510 6.81271 -0.007375 0.017440 -0.002873 4.16052 3.98137 6.88278 0.008465 -0.004432 -0.129009 8.32358 1.58488 6.83320 -0.000141 0.004650 -0.013894 5.55977 6.40868 6.81132 -0.007061 -0.023701 0.005151 15.24890 8.79112 6.82649 0.003406 0.006834 -0.023156 13.85175 6.40485 6.81947 0.008305 -0.013890 -0.012482 12.47932 8.78771 6.82361 -0.003573 0.000138 -0.024569 2.76670 1.56628 6.81511 0.009827 0.017314 -0.004619 12.45521 3.99087 6.81933 0.017949 -0.001946 -0.013468 11.08980 1.58743 6.82590 -0.007072 -0.003781 -0.017213 9.70905 3.98802 6.82827 -0.007258 0.003429 -0.020120 9.70583 8.78242 6.82479 -0.004944 0.001121 -0.023904 8.32393 6.39103 6.83690 -0.006655 -0.007632 -0.000422 6.93339 8.78825 6.82303 0.002129 -0.002517 -0.025924 11.08753 6.39088 6.82735 -0.001365 -0.001627 -0.024403 7.21568 3.38088 9.61561 0.188987 -0.128952 -0.074900 7.21477 4.89445 9.24656 0.273291 0.274415 -0.470376 5.17848 4.13853 9.39276 -0.086283 0.023256 -0.095133 3.78411 4.90042 9.32153 -0.036166 0.022510 0.045753 6.76816 4.22949 9.81328 -0.657754 -0.083145 -1.511079 4.21828 4.04870 9.11746 -0.241069 -0.045845 0.038559 8.48486 4.47037 11.72776 -0.778856 0.514353 0.346578 6.43908 5.71806 12.52024 -0.016998 0.953906 -0.206165 7.02679 4.54487 11.92701 1.324122 -1.518172 1.970099 ----------------------------------------------------------------------------------- total drift: 0.000400 0.000440 0.003588 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0034203930 eV energy without entropy= -455.0058903589 energy(sigma->0) = -455.00424371 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.217 7.203 7.797 2 0.376 0.217 7.203 7.797 3 0.376 0.217 7.203 7.797 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.204 7.797 6 0.376 0.216 7.206 7.798 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.216 7.206 7.798 10 0.376 0.217 7.204 7.797 11 0.376 0.217 7.204 7.797 12 0.376 0.217 7.204 7.797 13 0.376 0.216 7.206 7.798 14 0.376 0.217 7.204 7.797 15 0.376 0.217 7.204 7.797 16 0.377 0.216 7.204 7.797 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.842 20 0.366 0.275 7.198 7.839 21 0.367 0.277 7.199 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.843 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 7.840 28 0.366 0.276 7.202 7.844 29 0.367 0.277 7.197 7.842 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.202 7.844 32 0.367 0.277 7.197 7.842 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.193 7.832 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.272 7.198 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.366 0.274 7.199 7.839 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.198 7.837 47 0.366 0.274 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.379 0.223 7.215 7.816 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 0.217 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.617 0.352 2.119 66 1.149 0.635 0.351 2.135 67 1.140 0.719 0.337 2.195 68 1.168 0.623 0.350 2.141 69 0.148 0.645 0.000 0.793 70 0.147 0.640 0.000 0.787 71 0.155 0.623 0.000 0.777 72 0.155 0.624 0.000 0.779 73 0.526 0.690 0.113 1.329 -------------------------------------------------- tot 29.47 21.54 462.36 513.37 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): 6111.944 User time (sec): 4831.845 System time (sec): 1280.099 Elapsed time (sec): 6113.979 Maximum memory used (kb): 217864. Average memory used (kb): N/A Minor page faults: 187223 Major page faults: 0 Voluntary context switches: 3315