vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 12:01:13 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 10 2.77 11 2.77 7 2.77 5 2.77 17 2.77 18 2.77 19 2.77 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 21 2.77 23 2.77 19 2.77 3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 12 2.77 7 2.77 25 2.77 26 2.77 19 2.77 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.77 32 2.77 26 2.77 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 16 2.77 6 2.77 10 2.77 18 2.77 24 2.77 20 2.77 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.77 32 2.77 24 2.77 7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.77 18 2.77 29 2.77 8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.77 24 2.77 22 2.77 9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.77 30 2.77 28 2.77 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 28 2.77 17 2.77 20 2.77 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.77 21 2.77 17 2.77 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.77 28 2.77 27 2.77 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.77 30 2.77 31 2.77 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.77 27 2.77 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.77 21 2.77 22 2.77 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.77 22 2.77 20 2.77 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 1 2.77 10 2.77 11 2.77 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77 20 2.77 5 2.77 1 2.77 7 2.77 19 0.500 0.750 0.078- 45 2.77 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.77 1 2.77 2 2.77 41 2.77 20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.77 5 2.77 10 2.77 34 2.78 35 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.77 15 2.77 11 2.77 22 0.250 0.250 0.078- 20 2.77 24 2.77 27 2.77 31 2.77 39 2.77 23 2.77 21 2.77 33 2.77 16 2.77 8 2.77 15 2.77 35 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.77 8 2.77 4 2.77 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.77 5 2.77 6 2.77 35 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.77 3 2.77 7 2.77 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 12 2.77 3 2.77 4 2.77 27 0.250 0.500 0.078- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77 14 2.77 12 2.77 34 2.78 33 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.77 12 2.77 9 2.77 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.77 13 2.77 7 2.77 48 2.77 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.77 13 2.77 11 2.77 31 0.500 0.250 0.078- 42 2.76 37 2.77 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.77 14 2.77 13 2.77 33 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.77 6 2.77 4 2.77 33 0.333 0.333 0.156- 35 2.75 34 2.76 39 2.77 22 2.77 49 2.77 27 2.78 43 2.78 37 2.78 31 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 40 2.78 27 2.78 47 2.78 20 2.78 53 2.79 28 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 20 2.79 58 2.79 57 2.80 24 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 41 2.77 17 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 21 2.77 31 2.77 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 44 2.77 19 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 2.77 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 43 2.77 19 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 32 2.77 40 2.77 46 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.65 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 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 2.76 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.76 58 2.79 34 2.79 53 2.79 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- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.54 67 2.18 66 0.396 0.509 0.319- 69 0.98 65 1.54 67 2.17 49 2.65 67 0.252 0.431 0.323- 70 1.01 68 1.60 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63 69 0.391 0.441 0.339- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.531 0.465 0.404- 72 0.285 0.593 0.430- 73 0.398 0.476 0.409- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666666600 0.666673500 0.999966820 0.416670700 0.916669260 0.999966540 0.416670980 0.666673370 0.999967260 0.166669320 0.916672060 0.999962250 0.916666350 0.416668670 0.999967000 0.916662350 0.166666130 0.999961610 0.666669860 0.416670090 0.999962410 0.166667070 0.166669100 0.999966780 0.916663720 0.916682600 0.999962910 0.916664340 0.666679240 0.999966980 0.666669630 0.916672640 0.999962620 0.166667880 0.666677700 0.999967490 0.666680890 0.166666360 0.999962030 0.416676070 0.416669930 0.999967290 0.416676890 0.166666860 0.999967060 0.166669420 0.416671610 0.999964000 0.750003530 0.749987870 0.077927060 0.750003850 0.500005850 0.077926040 0.500004020 0.749995780 0.077934320 0.000033350 0.499977790 0.077946510 0.499994680 0.999996870 0.077926220 0.249979030 0.250025680 0.077943410 0.250009470 0.000000070 0.077924430 0.000026930 0.250020690 0.077936310 0.499999800 0.500008960 0.077924370 0.250009040 0.749998540 0.077925180 0.249984850 0.499983340 0.077939840 0.000018660 0.749962750 0.077930740 0.750017470 0.249984420 0.077925340 0.750005550 0.000006980 0.077925580 0.499968720 0.250011240 0.077929830 0.999994450 0.000008420 0.077923660 0.332587730 0.333073380 0.156115000 0.084173060 0.582046720 0.156314780 0.084441620 0.333472030 0.156606980 0.833594270 0.582908020 0.155689600 0.584089140 0.082933080 0.155460410 0.584001610 0.832783340 0.155609680 0.333938620 0.082365800 0.155602730 0.834021660 0.832900150 0.155428890 0.583873340 0.582536710 0.155728540 0.584529930 0.332149330 0.155246120 0.333789930 0.583266040 0.155475670 0.834171340 0.332558980 0.155452710 0.333676660 0.832763190 0.155657490 0.083478850 0.083032880 0.155436060 0.083269580 0.833199900 0.155349980 0.833860310 0.082742960 0.155824310 0.419973390 0.415128520 0.233403210 0.419694080 0.162987710 0.234520220 0.167825620 0.414677980 0.237012700 0.668171020 0.165052080 0.235224480 0.167665650 0.667497640 0.234450700 0.917550520 0.915583950 0.234992930 0.915776940 0.667083970 0.234748750 0.667919900 0.915239570 0.234897450 0.167931010 0.163107650 0.234614560 0.915518560 0.415639400 0.234756290 0.917549050 0.165327970 0.234977770 0.668006870 0.415341750 0.235056990 0.418039170 0.914680610 0.234937470 0.417930090 0.665625780 0.235345890 0.167672030 0.915289250 0.234873680 0.667200580 0.665600000 0.235024740 0.474792730 0.352894640 0.330710070 0.396272010 0.509184510 0.318541490 0.252098470 0.431267490 0.323263970 0.086015660 0.511181780 0.320816890 0.391216940 0.440774750 0.338750010 0.169194010 0.422086820 0.313787350 0.531491100 0.464642470 0.403867130 0.284690190 0.592901930 0.430430980 0.397705420 0.476064330 0.409446800 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66666660 0.66667350 0.99996682 0.41667070 0.91666926 0.99996654 0.41667098 0.66667337 0.99996726 0.16666932 0.91667206 0.99996225 0.91666635 0.41666867 0.99996700 0.91666235 0.16666613 0.99996161 0.66666986 0.41667009 0.99996241 0.16666707 0.16666910 0.99996678 0.91666372 0.91668260 0.99996291 0.91666434 0.66667924 0.99996698 0.66666963 0.91667264 0.99996262 0.16666788 0.66667770 0.99996749 0.66668089 0.16666636 0.99996203 0.41667607 0.41666993 0.99996729 0.41667689 0.16666686 0.99996706 0.16666942 0.41667161 0.99996400 0.75000353 0.74998787 0.07792706 0.75000385 0.50000585 0.07792604 0.50000402 0.74999578 0.07793432 0.00003335 0.49997779 0.07794651 0.49999468 0.99999687 0.07792622 0.24997903 0.25002568 0.07794341 0.25000947 0.00000007 0.07792443 0.00002693 0.25002069 0.07793631 0.49999980 0.50000896 0.07792437 0.25000904 0.74999854 0.07792518 0.24998485 0.49998334 0.07793984 0.00001866 0.74996275 0.07793074 0.75001747 0.24998442 0.07792534 0.75000555 0.00000698 0.07792558 0.49996872 0.25001124 0.07792983 0.99999445 0.00000842 0.07792366 0.33258773 0.33307338 0.15611500 0.08417306 0.58204672 0.15631478 0.08444162 0.33347203 0.15660698 0.83359427 0.58290802 0.15568960 0.58408914 0.08293308 0.15546041 0.58400161 0.83278334 0.15560968 0.33393862 0.08236580 0.15560273 0.83402166 0.83290015 0.15542889 0.58387334 0.58253671 0.15572854 0.58452993 0.33214933 0.15524612 0.33378993 0.58326604 0.15547567 0.83417134 0.33255898 0.15545271 0.33367666 0.83276319 0.15565749 0.08347885 0.08303288 0.15543606 0.08326958 0.83319990 0.15534998 0.83386031 0.08274296 0.15582431 0.41997339 0.41512852 0.23340321 0.41969408 0.16298771 0.23452022 0.16782562 0.41467798 0.23701270 0.66817102 0.16505208 0.23522448 0.16766565 0.66749764 0.23445070 0.91755052 0.91558395 0.23499293 0.91577694 0.66708397 0.23474875 0.66791990 0.91523957 0.23489745 0.16793101 0.16310765 0.23461456 0.91551856 0.41563940 0.23475629 0.91754905 0.16532797 0.23497777 0.66800687 0.41534175 0.23505699 0.41803917 0.91468061 0.23493747 0.41793009 0.66562578 0.23534589 0.16767203 0.91528925 0.23487368 0.66720058 0.66560000 0.23502474 0.47479273 0.35289464 0.33071007 0.39627201 0.50918451 0.31854149 0.25209847 0.43126749 0.32326397 0.08601566 0.51118178 0.32081689 0.39121694 0.44077475 0.33875001 0.16919401 0.42208682 0.31378735 0.53149110 0.46464247 0.40386713 0.28469019 0.59290193 0.43043098 0.39770542 0.47606433 0.40944680 position of ions in cartesian coordinates (Angst): 11.08693714 6.40109031 29.05144605 9.70109659 8.80143386 29.05143792 8.31525998 6.40108906 29.05145883 6.92937181 8.80146075 29.05131328 12.47277009 4.00065967 29.05145128 11.08684917 1.60025102 29.05129469 9.70109188 4.00067331 29.05131793 2.77174296 1.60027954 29.05144489 15.24454316 8.80156195 29.05133246 13.85866890 6.40114542 29.05145070 12.47282847 8.80146632 29.05132403 5.54352461 6.40113064 29.05146552 8.31533099 1.60025323 29.05130689 6.92943484 4.00067177 29.05145971 5.54356442 1.60025803 29.05145302 4.15764543 4.00068790 29.05136412 12.47273439 7.20103632 2.26396890 11.08697511 4.80082469 2.26393926 9.70105868 7.20111227 2.26417982 2.77197163 4.80055527 2.26453397 11.08682367 9.60150700 2.26394449 4.15749736 2.40063083 2.26444390 2.77183038 0.00000067 2.26389249 1.38627576 2.40058292 2.26423763 8.31522245 4.80085455 2.26389075 6.92940463 7.20113877 2.26391428 5.54318968 4.80060856 2.26434019 4.15758789 7.20079513 2.26407581 9.70114482 2.40023467 2.26391893 8.31527523 0.00006702 2.26392590 6.92902801 2.40049218 2.26404937 11.08688514 0.00008084 2.26387012 5.53374253 3.19801640 4.53551699 4.15976519 5.58854315 4.54132108 2.78478132 3.20184405 4.54981019 12.47329778 5.59681295 4.52315809 6.93547327 0.79628504 4.51649957 11.09126026 7.99600009 4.52083622 4.15893478 0.79083828 4.52063431 13.86385508 7.99712165 4.51558384 9.70260846 5.59324780 4.52428939 8.32187808 3.18914410 4.51027393 6.93400170 5.60025049 4.51694291 11.09189831 3.19307737 4.51627587 8.31582087 7.99580662 4.52222522 1.38581028 0.79724327 4.51579215 5.54200349 7.99999971 4.51329131 9.70360733 0.79445960 4.52707174 6.95744717 3.98587187 6.78092575 5.55662052 1.56493254 6.81337759 4.15941251 3.98154599 6.88579014 8.32290323 1.58475366 6.83383804 5.55913209 6.40900332 6.81135786 15.24828471 8.79101322 6.82711095 13.85107399 6.40503145 6.82001693 12.47874593 8.78770664 6.82433703 2.76601342 1.56608414 6.81611839 12.45433895 3.99077710 6.82023599 11.08926190 1.58740263 6.82667052 9.70855159 3.98791920 6.82897205 9.70524470 8.78233977 6.82549971 8.32341234 6.39103059 6.83736529 6.93282322 8.78818365 6.82364645 11.08690643 6.39078306 6.82803511 7.22023331 3.38833096 9.60792455 7.21606702 4.88895394 9.25439797 5.18570029 4.14083078 9.39159740 3.78735766 4.90813080 9.32050383 6.78079588 4.23211509 9.84150418 4.21565425 4.05268224 9.11627875 8.46831098 4.46128189 11.73331345 6.44305387 5.69276985 12.50505731 7.04835903 4.57094930 11.89541631 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4763 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4225799E+04 (-0.2538927E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.671571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793091 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400521.61206038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.68617489 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00093605 eigenvalues EBANDS = 2456.73028772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.79919975 eV energy without entropy = 4225.79826371 energy(sigma->0) = 4225.79888774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4329876E+04 (-0.3931169E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.671571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793091 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400521.61206038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.68617489 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00081965 eigenvalues EBANDS = -1873.14445084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.07729450 eV energy without entropy = -104.07647485 energy(sigma->0) = -104.07702128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3218191E+03 (-0.3013254E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.671571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793091 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400521.61206038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.68617489 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01406755 eigenvalues EBANDS = -2194.97847120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.89642766 eV energy without entropy = -425.91049521 energy(sigma->0) = -425.90111685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8479624E+01 (-0.8375781E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.671571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793091 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400521.61206038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.68617489 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01836784 eigenvalues EBANDS = -2203.46239589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.37605206 eV energy without entropy = -434.39441990 energy(sigma->0) = -434.38217467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.2849162E+00 (-0.2841667E+00) number of electron 674.0000014 magnetization 69.7992063 augmentation part 188.7398547 magnetization 54.5518698 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.671571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10261E+02 rms(broyden)= 0.10261E+02 rms(prec ) = 0.10325E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793091 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400521.61206038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.68617489 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01838960 eigenvalues EBANDS = -2203.74733388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.66096829 eV energy without entropy = -434.67935789 energy(sigma->0) = -434.66709816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.5570651E+02 (-0.1095666E+02) number of electron 674.0000015 magnetization 66.3974148 augmentation part 198.5281234 magnetization 48.5541113 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.268542 electrons x Angstroem Tr[quadrupol] -14398.741389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002110 eV added-field ion interaction 4.865689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69496E+01 rms(broyden)= 0.69494E+01 rms(prec ) = 0.71985E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0661 1.0661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.51575878 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399789.47178689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.20478186 PAW double counting = 52324.18689061 -50615.76440846 entropy T*S EENTRO = 0.00497685 eigenvalues EBANDS = -2803.12467337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.95445376 eV energy without entropy = -378.95943061 energy(sigma->0) = -378.95611271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10451 total energy-change (2. order) :-0.2317814E+03 (-0.2535217E+02) number of electron 674.0000014 magnetization 64.3419836 augmentation part 189.2873990 magnetization 46.3482189 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -4.004151 electrons x Angstroem Tr[quadrupol] -14414.985406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.469061 eV added-field ion interaction -84.497866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11398E+02 rms(broyden)= 0.11398E+02 rms(prec ) = 0.14234E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8028 1.3332 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1268.68525235 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400539.87141083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.10031203 PAW double counting = 57751.68095090 -56089.42863370 entropy T*S EENTRO = 0.00434640 eigenvalues EBANDS = -2135.40067978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -610.73585577 eV energy without entropy = -610.74020217 energy(sigma->0) = -610.73730457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) : 0.8754634E+02 (-0.1160142E+02) number of electron 674.0000016 magnetization 62.5214315 augmentation part 198.2895116 magnetization 48.3416453 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.730886 electrons x Angstroem Tr[quadrupol] -14415.921160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.407223 eV added-field ion interaction 134.389304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91125E+01 rms(broyden)= 0.91117E+01 rms(prec ) = 0.11092E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7365 1.6120 0.4214 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1487.63426010 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400134.35523153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.91099845 PAW double counting = 60369.97597647 -58737.21658907 entropy T*S EENTRO = 0.01520171 eigenvalues EBANDS = -2644.64813788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -523.18951489 eV energy without entropy = -523.20471660 energy(sigma->0) = -523.19458213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) : 0.1325698E+03 (-0.5224865E+01) number of electron 674.0000015 magnetization 60.1438504 augmentation part 201.7805144 magnetization 46.4661337 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.410038 electrons x Angstroem Tr[quadrupol] -14400.972197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004919 eV added-field ion interaction -13.546477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40997E+01 rms(broyden)= 0.40985E+01 rms(prec ) = 0.52986E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7726 1.8909 0.6367 0.4239 0.1390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.10078403 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399798.38105879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.55940423 PAW double counting = 62073.83103931 -60458.93351849 entropy T*S EENTRO = -0.01936484 eigenvalues EBANDS = -2685.27103374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.61974144 eV energy without entropy = -390.60037659 energy(sigma->0) = -390.61328649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10149 total energy-change (2. order) :-0.5756564E+01 (-0.3003483E+01) number of electron 674.0000016 magnetization 58.8454515 augmentation part 200.4724841 magnetization 42.2406974 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.610079 electrons x Angstroem Tr[quadrupol] -14415.205804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010889 eV added-field ion interaction 12.874233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44313E+01 rms(broyden)= 0.44310E+01 rms(prec ) = 0.56150E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7330 2.0444 0.7489 0.3686 0.3686 0.1343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.51552401 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400169.26902005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.53031595 PAW double counting = 62433.39311139 -60812.44246263 entropy T*S EENTRO = -0.01032583 eigenvalues EBANDS = -2351.58745528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.37630557 eV energy without entropy = -396.36597974 energy(sigma->0) = -396.37286363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9868 total energy-change (2. order) : 0.2037944E+02 (-0.9824713E+00) number of electron 674.0000015 magnetization 57.4064327 augmentation part 200.8672689 magnetization 40.4781384 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.451705 electrons x Angstroem Tr[quadrupol] -14410.408522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005969 eV added-field ion interaction -5.488961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15563E+01 rms(broyden)= 0.15561E+01 rms(prec ) = 0.16951E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6981 2.0123 0.7255 0.7255 0.1333 0.2961 0.2961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.15724946 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400090.96958999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.62028893 PAW double counting = 62842.32003804 -61224.86604856 entropy T*S EENTRO = -0.00029329 eigenvalues EBANDS = -2387.75252113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.99686968 eV energy without entropy = -375.99657639 energy(sigma->0) = -375.99677191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10343 total energy-change (2. order) :-0.2259735E+01 (-0.2328780E+00) number of electron 674.0000015 magnetization 56.2976786 augmentation part 200.8582717 magnetization 39.5224580 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.178345 electrons x Angstroem Tr[quadrupol] -14410.089995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000931 eV added-field ion interaction 3.763544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15436E+01 rms(broyden)= 0.15435E+01 rms(prec ) = 0.18347E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6819 2.0295 0.7496 0.7496 0.5258 0.2931 0.2931 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.41479293 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400082.23567521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.68903367 PAW double counting = 62843.14435067 -61224.13803455 entropy T*S EENTRO = 0.00064707 eigenvalues EBANDS = -2408.62572615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.25660469 eV energy without entropy = -378.25725177 energy(sigma->0) = -378.25682038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) :-0.8593768E+00 (-0.1355451E+00) number of electron 674.0000015 magnetization 54.5145655 augmentation part 200.8695426 magnetization 38.5342776 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.185669 electrons x Angstroem Tr[quadrupol] -14408.125778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001009 eV added-field ion interaction 3.364121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12565E+01 rms(broyden)= 0.12565E+01 rms(prec ) = 0.13387E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6840 2.0695 0.8483 0.8483 0.7012 0.3163 0.3163 0.1328 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.01529231 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400041.12659040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.99214462 PAW double counting = 62888.08923407 -61269.18358476 entropy T*S EENTRO = -0.00847760 eigenvalues EBANDS = -2449.38800655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.11598145 eV energy without entropy = -379.10750385 energy(sigma->0) = -379.11315558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) :-0.2674991E+01 (-0.8407089E-01) number of electron 674.0000015 magnetization 51.5793805 augmentation part 200.8470780 magnetization 35.6255035 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.269142 electrons x Angstroem Tr[quadrupol] -14406.678649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002119 eV added-field ion interaction 6.482603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10019E+01 rms(broyden)= 0.10018E+01 rms(prec ) = 0.10455E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7141 2.1649 0.9594 0.9594 0.9240 0.4253 0.3728 0.1328 0.2543 0.2341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.13266377 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400017.79464867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.82944434 PAW double counting = 62967.78620184 -61349.17705638 entropy T*S EENTRO = -0.00164533 eigenvalues EBANDS = -2476.05993907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.79097263 eV energy without entropy = -381.78932730 energy(sigma->0) = -381.79042418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10353 total energy-change (2. order) :-0.4049924E+01 (-0.5619007E-01) number of electron 674.0000015 magnetization 49.2876035 augmentation part 200.7410551 magnetization 33.6841573 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.382293 electrons x Angstroem Tr[quadrupol] -14406.147431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004276 eV added-field ion interaction 10.348604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99450E+00 rms(broyden)= 0.99448E+00 rms(prec ) = 0.11270E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7088 2.1024 1.2297 0.8354 0.8354 0.5756 0.5756 0.2965 0.2965 0.1328 0.2084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.99650825 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400024.76874383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21667248 PAW double counting = 63068.46884063 -61450.15995710 entropy T*S EENTRO = -0.01198763 eigenvalues EBANDS = -2474.07623648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.84089681 eV energy without entropy = -385.82890918 energy(sigma->0) = -385.83690093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.2641900E+01 (-0.7608980E-01) number of electron 674.0000015 magnetization 46.0132451 augmentation part 200.4809611 magnetization 30.8835017 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.418150 electrons x Angstroem Tr[quadrupol] -14406.589360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005115 eV added-field ion interaction 12.566866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93006E+00 rms(broyden)= 0.93004E+00 rms(prec ) = 0.10577E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7464 1.9920 1.9920 0.7943 0.7943 0.8700 0.5569 0.1328 0.3069 0.3069 0.2501 0.2141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.21393051 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400052.02775722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.94746035 PAW double counting = 63003.62830797 -61384.01908303 entropy T*S EENTRO = -0.00523012 eigenvalues EBANDS = -2451.71443243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.48279711 eV energy without entropy = -388.47756699 energy(sigma->0) = -388.48105374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11684 total energy-change (2. order) :-0.4069814E+01 (-0.1410102E+00) number of electron 674.0000015 magnetization 43.1716248 augmentation part 200.1963234 magnetization 29.0431730 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.443091 electrons x Angstroem Tr[quadrupol] -14407.800464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005744 eV added-field ion interaction 23.892626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69020E+00 rms(broyden)= 0.69018E+00 rms(prec ) = 0.74110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7594 2.1848 2.1848 0.8423 0.8423 0.8893 0.5809 0.1328 0.3616 0.3314 0.3077 0.2464 0.2081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.53906227 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400085.90665872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.55312174 PAW double counting = 62840.86514485 -61219.05447989 entropy T*S EENTRO = -0.00954151 eigenvalues EBANDS = -2433.03326658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.55261097 eV energy without entropy = -392.54306946 energy(sigma->0) = -392.54943047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11362 total energy-change (2. order) :-0.3516026E+01 (-0.8634255E-01) number of electron 674.0000015 magnetization 39.5221436 augmentation part 200.1213616 magnetization 26.4832588 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.427561 electrons x Angstroem Tr[quadrupol] -14408.276524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005348 eV added-field ion interaction 19.228141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64444E+00 rms(broyden)= 0.64442E+00 rms(prec ) = 0.66461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7626 2.3462 2.3462 0.8823 0.8823 0.8385 0.6643 0.4523 0.1328 0.3530 0.2915 0.2915 0.2120 0.2204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.87497231 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400104.87395238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.09721581 PAW double counting = 62752.32079739 -61129.73912569 entropy T*S EENTRO = -0.01760559 eigenvalues EBANDS = -2411.22494596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.06863724 eV energy without entropy = -396.05103165 energy(sigma->0) = -396.06276871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11672 total energy-change (2. order) :-0.3414900E+01 (-0.1002184E+00) number of electron 674.0000015 magnetization 36.2401519 augmentation part 200.1134025 magnetization 24.3661874 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.398795 electrons x Angstroem Tr[quadrupol] -14409.356166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004653 eV added-field ion interaction 20.314167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66154E+00 rms(broyden)= 0.66153E+00 rms(prec ) = 0.74009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8101 2.5588 2.5588 1.0369 1.0369 0.7622 0.7622 0.6635 0.5395 0.1328 0.2992 0.2992 0.2730 0.2115 0.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.96169439 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400125.34357385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.76417959 PAW double counting = 62699.28500943 -61076.58675055 entropy T*S EENTRO = -0.01785661 eigenvalues EBANDS = -2393.04024695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.48353769 eV energy without entropy = -399.46568108 energy(sigma->0) = -399.47758548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11425 total energy-change (2. order) :-0.2262304E+01 (-0.7424329E-01) number of electron 674.0000015 magnetization 30.6489460 augmentation part 200.0744543 magnetization 20.0331027 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.335955 electrons x Angstroem Tr[quadrupol] -14409.724086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003302 eV added-field ion interaction 16.110827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58506E+00 rms(broyden)= 0.58505E+00 rms(prec ) = 0.63627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 4.3625 2.2881 1.2146 1.2146 0.7942 0.7942 0.7926 0.4896 0.1328 0.3737 0.3000 0.3000 0.2491 0.2106 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.75970508 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400136.41400955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.14838388 PAW double counting = 62704.54973261 -61082.27735044 entropy T*S EENTRO = -0.01017664 eigenvalues EBANDS = -2377.99613324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.74584144 eV energy without entropy = -401.73566481 energy(sigma->0) = -401.74244923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12571 total energy-change (2. order) :-0.4138695E+01 (-0.1768848E+00) number of electron 674.0000015 magnetization 25.1308603 augmentation part 199.9317218 magnetization 16.8157702 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.242964 electrons x Angstroem Tr[quadrupol] -14410.340425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001727 eV added-field ion interaction 10.201556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53920E+00 rms(broyden)= 0.53918E+00 rms(prec ) = 0.55915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9529 5.3047 2.3393 1.2969 1.2969 0.8094 0.8094 0.8073 0.4643 0.4643 0.1328 0.3068 0.3068 0.2498 0.2498 0.2088 0.1992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.85200907 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400152.57961955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.12622200 PAW double counting = 62658.01894022 -61035.80776983 entropy T*S EENTRO = -0.02355458 eigenvalues EBANDS = -2356.96477053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.88453634 eV energy without entropy = -405.86098176 energy(sigma->0) = -405.87668481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12434 total energy-change (2. order) :-0.3499371E+01 (-0.1297244E+00) number of electron 674.0000015 magnetization 22.5269290 augmentation part 199.8559524 magnetization 16.6083692 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.144614 electrons x Angstroem Tr[quadrupol] -14410.909596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000612 eV added-field ion interaction 5.640580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57510E+00 rms(broyden)= 0.57509E+00 rms(prec ) = 0.59569E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9093 5.3918 2.3522 1.3111 1.3111 0.8124 0.8124 0.8021 0.4599 0.4599 0.3059 0.3059 0.1328 0.2368 0.2368 0.2059 0.1984 0.1230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.29214834 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400157.75619364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.39655831 PAW double counting = 62541.70944009 -60919.06129675 entropy T*S EENTRO = -0.02916146 eigenvalues EBANDS = -2348.42940862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.38390687 eV energy without entropy = -409.35474541 energy(sigma->0) = -409.37418638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11147 total energy-change (2. order) :-0.1253140E+01 (-0.2873016E-01) number of electron 674.0000015 magnetization 23.3144260 augmentation part 199.8184771 magnetization 18.6906539 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.113338 electrons x Angstroem Tr[quadrupol] -14411.296368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000376 eV added-field ion interaction 4.082504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58168E+00 rms(broyden)= 0.58168E+00 rms(prec ) = 0.60723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9058 5.4973 2.3091 1.2900 1.2900 0.8117 0.8117 0.5862 0.8259 0.4821 0.4821 0.1328 0.3129 0.3129 0.2626 0.2626 0.2254 0.2109 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.73430775 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400161.01736788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.39957809 PAW double counting = 62485.71686334 -60862.86510589 entropy T*S EENTRO = -0.02327049 eigenvalues EBANDS = -2344.07605822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.63704645 eV energy without entropy = -410.61377595 energy(sigma->0) = -410.62928962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10335 total energy-change (2. order) : 0.7997045E-01 (-0.3320860E-02) number of electron 674.0000015 magnetization 25.6811796 augmentation part 199.8330129 magnetization 20.6113426 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.128143 electrons x Angstroem Tr[quadrupol] -14411.165368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000480 eV added-field ion interaction 4.233476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58741E+00 rms(broyden)= 0.58741E+00 rms(prec ) = 0.61489E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9396 5.6606 2.2637 1.6208 1.2960 1.2960 0.8197 0.8197 0.8461 0.4895 0.4895 0.1328 0.3517 0.3517 0.2929 0.2929 0.2457 0.2101 0.1994 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.88517543 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400160.92722850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.43884391 PAW double counting = 62500.36434037 -60877.55755969 entropy T*S EENTRO = -0.02608842 eigenvalues EBANDS = -2344.22856597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.55707600 eV energy without entropy = -410.53098758 energy(sigma->0) = -410.54837986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11253 total energy-change (2. order) : 0.8059802E+00 (-0.1511118E-01) number of electron 674.0000015 magnetization 30.0952707 augmentation part 199.8847606 magnetization 23.5275100 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.159026 electrons x Angstroem Tr[quadrupol] -14410.906066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000740 eV added-field ion interaction 5.253760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53365E+00 rms(broyden)= 0.53364E+00 rms(prec ) = 0.55812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0339 5.7459 3.7342 2.1779 1.3295 1.3295 0.8297 0.8297 0.7925 0.5819 0.5719 0.5719 0.1328 0.3514 0.3015 0.3015 0.2557 0.2557 0.2096 0.1993 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.90519953 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400160.40386565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.15113352 PAW double counting = 62533.39162739 -60910.67875345 entropy T*S EENTRO = -0.03158361 eigenvalues EBANDS = -2345.57886044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75109585 eV energy without entropy = -409.71951224 energy(sigma->0) = -409.74056798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12221 total energy-change (2. order) : 0.6143857E+00 (-0.2181083E-01) number of electron 674.0000015 magnetization 34.6773611 augmentation part 199.8974988 magnetization 25.9084732 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.196083 electrons x Angstroem Tr[quadrupol] -14410.536854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001125 eV added-field ion interaction 5.892989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52751E+00 rms(broyden)= 0.52750E+00 rms(prec ) = 0.54658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0755 5.5206 5.4833 2.1818 1.3530 1.3530 0.8323 0.8323 0.7246 0.7246 0.5701 0.5701 0.3767 0.3043 0.3043 0.1328 0.2595 0.2595 0.2217 0.2104 0.1988 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.54404363 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400160.53934843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.84112900 PAW double counting = 62593.42856754 -60971.00168803 entropy T*S EENTRO = -0.01692655 eigenvalues EBANDS = -2345.88649413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.13671011 eV energy without entropy = -409.11978356 energy(sigma->0) = -409.13106793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11758 total energy-change (2. order) : 0.5725854E+00 (-0.1459932E-01) number of electron 674.0000015 magnetization 26.2573553 augmentation part 199.8984552 magnetization 16.0794150 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.217709 electrons x Angstroem Tr[quadrupol] -14410.198468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001387 eV added-field ion interaction 6.542912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61772E+00 rms(broyden)= 0.61771E+00 rms(prec ) = 0.63014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9883 6.9077 2.1022 1.5563 1.5563 1.3616 1.3616 0.8229 0.8229 0.8271 0.8271 0.5337 0.5337 0.4123 0.1328 0.3058 0.3058 0.2889 0.2578 0.2434 0.2098 0.1991 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.19370544 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400159.23467056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.61873938 PAW double counting = 62631.85133790 -61009.51327804 entropy T*S EENTRO = -0.00676702 eigenvalues EBANDS = -2347.96719867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.56412470 eV energy without entropy = -408.55735768 energy(sigma->0) = -408.56186902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13236 total energy-change (2. order) :-0.1862787E+01 (-0.6398046E-01) number of electron 674.0000015 magnetization 21.8065754 augmentation part 199.8651208 magnetization 14.8796189 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.170914 electrons x Angstroem Tr[quadrupol] -14410.814016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000855 eV added-field ion interaction 5.136548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61059E+00 rms(broyden)= 0.61058E+00 rms(prec ) = 0.63062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0638 7.9037 2.1926 2.1926 2.0929 1.3699 1.3699 0.8186 0.8186 0.9007 0.9007 0.5742 0.4755 0.4755 0.1328 0.3089 0.3089 0.2819 0.2819 0.2426 0.2426 0.2096 0.1991 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.78787342 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400158.04525676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.63544145 PAW double counting = 62581.22524835 -60959.10277619 entropy T*S EENTRO = -0.03137294 eigenvalues EBANDS = -2347.39007613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.42691195 eV energy without entropy = -410.39553900 energy(sigma->0) = -410.41645430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12632 total energy-change (2. order) :-0.1173226E+01 (-0.2754848E-01) number of electron 674.0000015 magnetization 10.5882469 augmentation part 199.8435210 magnetization 5.8662441 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.145837 electrons x Angstroem Tr[quadrupol] -14410.858298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000622 eV added-field ion interaction 4.382895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68681E+00 rms(broyden)= 0.68680E+00 rms(prec ) = 0.70712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1613 9.8805 2.7183 2.7183 2.1145 1.3239 1.3239 0.9839 0.9839 0.8161 0.8161 0.5877 0.4885 0.4885 0.1328 0.3194 0.3194 0.2954 0.2954 0.2498 0.2498 0.2096 0.1992 0.1729 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.03445236 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400147.72223286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46357651 PAW double counting = 62545.83879280 -60923.86143337 entropy T*S EENTRO = -0.02075890 eigenvalues EBANDS = -2356.82654168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.60013827 eV energy without entropy = -411.57937937 energy(sigma->0) = -411.59321864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14289 total energy-change (2. order) :-0.1116321E+01 (-0.7472106E-01) number of electron 674.0000015 magnetization 0.9444251 augmentation part 199.8984501 magnetization -0.8359868 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.120093 electrons x Angstroem Tr[quadrupol] -14410.962347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000422 eV added-field ion interaction 3.967510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46938E+00 rms(broyden)= 0.46936E+00 rms(prec ) = 0.48656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 14.7932 2.6634 2.6634 2.1097 1.2407 1.2407 1.0188 1.0188 0.8181 0.8181 0.5567 0.5373 0.5373 0.1328 0.3552 0.3552 0.3027 0.3027 0.2769 0.2569 0.2404 0.2098 0.1991 0.1728 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.61926823 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400119.75641465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.21296393 PAW double counting = 62441.35758459 -60819.47166358 entropy T*S EENTRO = 0.01568315 eigenvalues EBANDS = -2384.18788824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.71645970 eV energy without entropy = -412.73214286 energy(sigma->0) = -412.72168742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13777 total energy-change (2. order) :-0.1214885E+01 (-0.4739584E-01) number of electron 674.0000015 magnetization 1.6594720 augmentation part 200.0107128 magnetization 1.6505571 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.092965 electrons x Angstroem Tr[quadrupol] -14411.226271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000253 eV added-field ion interaction 3.071304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49360E+00 rms(broyden)= 0.49360E+00 rms(prec ) = 0.53200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2816 14.8997 2.5179 2.5179 2.0716 1.3588 1.3588 0.9316 0.9316 0.8261 0.8261 0.5593 0.4550 0.4550 0.4957 0.4957 0.1328 0.3144 0.3144 0.3015 0.3015 0.2487 0.2487 0.2097 0.1991 0.1727 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.72323126 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400099.31610173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94424672 PAW double counting = 62359.68680550 -60737.96152687 entropy T*S EENTRO = 0.00913375 eigenvalues EBANDS = -2403.51114066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.93134518 eV energy without entropy = -413.94047893 energy(sigma->0) = -413.93438976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10637 total energy-change (2. order) : 0.7234072E-01 (-0.3762377E-02) number of electron 674.0000015 magnetization 3.9397071 augmentation part 200.0070786 magnetization 3.9127193 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.055800 electrons x Angstroem Tr[quadrupol] -14411.402809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction 3.674798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40518E+00 rms(broyden)= 0.40518E+00 rms(prec ) = 0.43733E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2965 15.1009 2.5870 2.5870 1.9452 1.5823 1.5823 0.8954 0.8954 0.8517 0.8517 0.7809 0.7809 0.5811 0.5139 0.5139 0.1328 0.3407 0.3407 0.3022 0.3022 0.2821 0.2532 0.2441 0.2097 0.1991 0.1727 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.32688655 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400098.36097379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04043921 PAW double counting = 62376.99634819 -60755.35131747 entropy T*S EENTRO = 0.00875975 eigenvalues EBANDS = -2405.01315377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.85900445 eV energy without entropy = -413.86776420 energy(sigma->0) = -413.86192437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11169 total energy-change (2. order) :-0.7149283E+00 (-0.7579646E-02) number of electron 674.0000015 magnetization 2.5185323 augmentation part 200.0062030 magnetization 2.0976435 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.054295 electrons x Angstroem Tr[quadrupol] -14410.982433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction 2.765749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30401E+00 rms(broyden)= 0.30401E+00 rms(prec ) = 0.34657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 17.2658 2.5216 2.5216 1.7601 1.7601 1.7261 1.1231 1.1231 0.7690 0.7690 0.7549 0.7549 0.5922 0.5922 0.5283 0.4207 0.1328 0.3595 0.3041 0.3041 0.2959 0.2681 0.2496 0.2450 0.2097 0.1991 0.1727 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.41784212 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400085.86695122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21644782 PAW double counting = 62438.73084292 -60817.52510915 entropy T*S EENTRO = 0.00572288 eigenvalues EBANDS = -2416.04673497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.57393274 eV energy without entropy = -414.57965561 energy(sigma->0) = -414.57584036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10917 total energy-change (2. order) :-0.4470432E+00 (-0.4130791E-02) number of electron 674.0000015 magnetization 1.1090826 augmentation part 200.0556631 magnetization 1.0041915 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.086426 electrons x Angstroem Tr[quadrupol] -14410.504398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000219 eV added-field ion interaction 3.628860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29068E+00 rms(broyden)= 0.29068E+00 rms(prec ) = 0.35158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 19.0658 2.3829 2.3829 1.8818 1.8818 1.5772 1.2580 1.2580 0.7932 0.7932 0.7387 0.7387 0.6540 0.6540 0.4983 0.4071 0.4071 0.1328 0.3043 0.3043 0.3031 0.3031 0.2528 0.2447 0.2327 0.2097 0.1991 0.1726 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.28082159 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400060.58654264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53091287 PAW double counting = 62455.66402446 -60834.89682842 entropy T*S EENTRO = 0.00621590 eigenvalues EBANDS = -2441.51358655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02097593 eV energy without entropy = -415.02719183 energy(sigma->0) = -415.02304790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10553 total energy-change (2. order) :-0.1804765E+00 (-0.2332267E-02) number of electron 674.0000015 magnetization 0.6476240 augmentation part 200.0959238 magnetization 0.8029318 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.097946 electrons x Angstroem Tr[quadrupol] -14410.246010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction 6.450458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24517E+00 rms(broyden)= 0.24517E+00 rms(prec ) = 0.29029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 21.3020 2.2346 2.2346 2.1068 2.1068 1.4214 1.4214 1.4417 0.8308 0.8308 0.7330 0.7330 0.7314 0.7314 0.5274 0.4634 0.4634 0.1328 0.3398 0.3031 0.3031 0.3030 0.2704 0.2515 0.2443 0.2097 0.1991 0.1729 0.1741 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.10235757 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400040.09959076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16574661 PAW double counting = 62455.65187338 -60835.11153659 entropy T*S EENTRO = 0.00600823 eigenvalues EBANDS = -2464.41031772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20145241 eV energy without entropy = -415.20746064 energy(sigma->0) = -415.20345515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10725 total energy-change (2. order) :-0.3474726E+00 (-0.1973464E-02) number of electron 674.0000015 magnetization 1.2208542 augmentation part 200.1298412 magnetization 1.4398208 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.112898 electrons x Angstroem Tr[quadrupol] -14409.481217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction 5.750909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18776E+00 rms(broyden)= 0.18775E+00 rms(prec ) = 0.21044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4374 21.7539 2.2515 2.2515 2.2170 2.2170 1.4949 1.4949 1.3783 0.8388 0.8388 0.7227 0.7227 0.7505 0.7505 0.5438 0.4870 0.4870 0.1328 0.3483 0.3032 0.3032 0.2994 0.2994 0.2562 0.2474 0.2449 0.2097 0.1991 0.1752 0.1727 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.40271610 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400018.17922200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.67199190 PAW double counting = 62463.75727536 -60843.38992122 entropy T*S EENTRO = 0.00540066 eigenvalues EBANDS = -2485.31117266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54892499 eV energy without entropy = -415.55432565 energy(sigma->0) = -415.55072521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10641 total energy-change (2. order) :-0.3515696E+00 (-0.1266218E-02) number of electron 674.0000015 magnetization 1.8893015 augmentation part 200.1417485 magnetization 1.9906601 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.143712 electrons x Angstroem Tr[quadrupol] -14408.922229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000604 eV added-field ion interaction 5.605396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14568E+00 rms(broyden)= 0.14568E+00 rms(prec ) = 0.17341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 21.5130 2.2511 2.2511 2.3405 2.3405 1.5974 1.5974 1.3545 0.8485 0.8485 0.7917 0.7917 0.7241 0.7241 0.5933 0.5933 0.5185 0.4494 0.1328 0.3456 0.3036 0.3036 0.3088 0.2860 0.2497 0.2497 0.2426 0.2097 0.1991 0.1752 0.1727 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.25697139 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -400003.06060394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.26040710 PAW double counting = 62482.25073454 -60861.98375384 entropy T*S EENTRO = 0.00454806 eigenvalues EBANDS = -2500.12280482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90049464 eV energy without entropy = -415.90504270 energy(sigma->0) = -415.90201066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10981 total energy-change (2. order) :-0.2384213E+00 (-0.1289314E-02) number of electron 674.0000015 magnetization 2.4320915 augmentation part 200.1423381 magnetization 2.3650653 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.192689 electrons x Angstroem Tr[quadrupol] -14408.066446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001086 eV added-field ion interaction 5.790977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12194E+00 rms(broyden)= 0.12194E+00 rms(prec ) = 0.14943E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4053 21.3683 2.5394 2.5394 2.2278 2.2278 1.5067 1.4876 1.4876 1.0087 1.0087 0.8265 0.8265 0.7260 0.7260 0.6031 0.6031 0.4933 0.4319 0.4319 0.1328 0.3030 0.3030 0.3273 0.3059 0.2770 0.2514 0.2459 0.2382 0.2097 0.1991 0.1752 0.1727 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.44207044 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399981.69312463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.96010623 PAW double counting = 62510.37747218 -60890.24018589 entropy T*S EENTRO = 0.00339879 eigenvalues EBANDS = -2521.48265997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13891598 eV energy without entropy = -416.14231478 energy(sigma->0) = -416.14004892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11577 total energy-change (2. order) :-0.1221328E+00 (-0.1714138E-02) number of electron 674.0000015 magnetization 2.5415932 augmentation part 200.1511076 magnetization 2.3169975 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.248173 electrons x Angstroem Tr[quadrupol] -14407.303305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001802 eV added-field ion interaction 11.901214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10897E+00 rms(broyden)= 0.10897E+00 rms(prec ) = 0.12209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3984 21.4790 2.8180 2.4067 2.4067 2.2125 2.2125 1.2468 1.2468 1.0831 1.0831 0.8217 0.8217 0.7209 0.7209 0.6226 0.5818 0.5818 0.4762 0.4762 0.1328 0.3382 0.3032 0.3032 0.3088 0.2846 0.2525 0.2479 0.2415 0.2097 0.1991 0.1727 0.1751 0.1905 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.55159184 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399953.30760790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.75904961 PAW double counting = 62533.25832391 -60913.22270635 entropy T*S EENTRO = 0.00217149 eigenvalues EBANDS = -2555.79587827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26104880 eV energy without entropy = -416.26322029 energy(sigma->0) = -416.26177263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11070 total energy-change (2. order) : 0.1507031E-01 (-0.9761359E-03) number of electron 674.0000015 magnetization 2.0368570 augmentation part 200.1650064 magnetization 1.7537714 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.292985 electrons x Angstroem Tr[quadrupol] -14406.590042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002511 eV added-field ion interaction 15.798506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95700E-01 rms(broyden)= 0.95697E-01 rms(prec ) = 0.99117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4079 21.8687 3.3868 2.4956 2.4956 2.2033 2.2033 1.2993 1.2993 1.0648 1.0648 0.8208 0.8208 0.7005 0.7005 0.6725 0.6725 0.6653 0.4939 0.4939 0.1328 0.3668 0.3319 0.3034 0.3034 0.3059 0.2789 0.2489 0.2489 0.2410 0.2097 0.1991 0.1751 0.1727 0.1647 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.44817410 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399929.45840264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70960524 PAW double counting = 62538.90442611 -60918.87740576 entropy T*S EENTRO = 0.00218375 eigenvalues EBANDS = -2583.46856617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24597849 eV energy without entropy = -416.24816224 energy(sigma->0) = -416.24670641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11316 total energy-change (2. order) :-0.1099585E+00 (-0.1000833E-02) number of electron 674.0000015 magnetization 1.3418862 augmentation part 200.1867358 magnetization 1.1160373 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.325927 electrons x Angstroem Tr[quadrupol] -14405.741420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003108 eV added-field ion interaction 16.602359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78279E-01 rms(broyden)= 0.78277E-01 rms(prec ) = 0.80020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 22.1813 3.7957 2.6534 2.6534 2.2078 2.2078 1.3275 1.3275 1.1672 1.1672 0.8216 0.8216 0.7027 0.7027 0.7696 0.6515 0.6515 0.5275 0.4848 0.4848 0.1328 0.3032 0.3032 0.3458 0.3268 0.3046 0.2770 0.2503 0.2472 0.2403 0.2097 0.1991 0.1752 0.1726 0.1684 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.25143112 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399904.25452482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53619178 PAW double counting = 62525.47962618 -60905.34159307 entropy T*S EENTRO = 0.00197633 eigenvalues EBANDS = -2609.52305140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35593701 eV energy without entropy = -416.35791334 energy(sigma->0) = -416.35659579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11467 total energy-change (2. order) :-0.1729126E+00 (-0.1028785E-02) number of electron 674.0000015 magnetization 0.9987958 augmentation part 200.1964999 magnetization 0.8648723 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.342452 electrons x Angstroem Tr[quadrupol] -14404.955106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003431 eV added-field ion interaction 15.400633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64068E-01 rms(broyden)= 0.64066E-01 rms(prec ) = 0.71935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 22.3072 4.7900 2.6213 2.6213 2.2189 2.2189 1.3984 1.3984 1.2379 1.2379 0.8212 0.8212 0.8800 0.7107 0.7107 0.6603 0.6603 0.6011 0.4960 0.4960 0.4117 0.1328 0.3394 0.3032 0.3032 0.3094 0.2842 0.2779 0.2496 0.2476 0.2402 0.2097 0.1991 0.1752 0.1727 0.1682 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.04938221 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399883.54575086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32215737 PAW double counting = 62514.43516409 -60894.17729945 entropy T*S EENTRO = 0.00248474 eigenvalues EBANDS = -2629.10899456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52884959 eV energy without entropy = -416.53133433 energy(sigma->0) = -416.52967784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11313 total energy-change (2. order) :-0.7486946E-01 (-0.7941334E-03) number of electron 674.0000015 magnetization 0.6744342 augmentation part 200.1929703 magnetization 0.5575689 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.354227 electrons x Angstroem Tr[quadrupol] -14404.340547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003671 eV added-field ion interaction 14.873293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55931E-01 rms(broyden)= 0.55931E-01 rms(prec ) = 0.63992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4591 22.5272 5.9233 2.5342 2.5342 2.2299 2.2299 1.9999 1.2580 1.2580 1.1001 1.1001 0.8230 0.8230 0.7093 0.7093 0.7338 0.7338 0.5946 0.5268 0.4975 0.4975 0.1328 0.3489 0.3385 0.3033 0.3033 0.3029 0.2841 0.2615 0.2505 0.2468 0.2401 0.2097 0.1991 0.1752 0.1727 0.1682 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.52180178 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399867.76408007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21467446 PAW double counting = 62520.88923362 -60900.61382453 entropy T*S EENTRO = 0.00215841 eigenvalues EBANDS = -2644.34768958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60371905 eV energy without entropy = -416.60587746 energy(sigma->0) = -416.60443852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11217 total energy-change (2. order) :-0.8359919E-01 (-0.5688386E-03) number of electron 674.0000015 magnetization 0.3187104 augmentation part 200.1866556 magnetization 0.2290264 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.346012 electrons x Angstroem Tr[quadrupol] -14404.016204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003503 eV added-field ion interaction 13.495983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46398E-01 rms(broyden)= 0.46397E-01 rms(prec ) = 0.54214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 22.7652 6.5734 2.6733 2.6733 2.2293 2.2293 2.2843 1.2649 1.2649 1.1530 1.1530 0.8241 0.8241 0.7082 0.7082 0.7378 0.7378 0.6054 0.6054 0.4839 0.4839 0.4434 0.1328 0.3425 0.3033 0.3033 0.3171 0.3060 0.2777 0.2097 0.1991 0.2525 0.2525 0.2396 0.2454 0.1752 0.1727 0.1682 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.14465977 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399860.42133498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11436480 PAW double counting = 62527.69352324 -60907.44484911 entropy T*S EENTRO = 0.00214907 eigenvalues EBANDS = -2650.26983789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68731824 eV energy without entropy = -416.68946731 energy(sigma->0) = -416.68803460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11213 total energy-change (2. order) :-0.7828728E-01 (-0.4141360E-03) number of electron 674.0000015 magnetization 0.2813610 augmentation part 200.1847097 magnetization 0.2468895 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.321703 electrons x Angstroem Tr[quadrupol] -14404.026724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003028 eV added-field ion interaction 12.547832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31587E-01 rms(broyden)= 0.31587E-01 rms(prec ) = 0.38298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4985 22.7932 7.5425 2.7816 2.7816 2.6095 2.2234 2.2234 1.2910 1.2910 1.2250 1.2250 0.8239 0.8239 0.7112 0.7112 0.7474 0.7474 0.7365 0.6692 0.5914 0.4878 0.4878 0.1328 0.3722 0.3397 0.3033 0.3033 0.3112 0.3019 0.2775 0.2097 0.1991 0.2500 0.2500 0.2398 0.2441 0.1752 0.1727 0.1682 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.19698440 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399860.95283997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03688110 PAW double counting = 62525.05643230 -60904.81178674 entropy T*S EENTRO = 0.00243323 eigenvalues EBANDS = -2648.78771671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76560552 eV energy without entropy = -416.76803876 energy(sigma->0) = -416.76641660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11544 total energy-change (2. order) :-0.6912893E-01 (-0.4602216E-03) number of electron 674.0000015 magnetization 0.3698984 augmentation part 200.1832787 magnetization 0.3360475 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.298393 electrons x Angstroem Tr[quadrupol] -14404.083692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002605 eV added-field ion interaction 11.638650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22224E-01 rms(broyden)= 0.22223E-01 rms(prec ) = 0.25939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5094 22.6687 8.7265 2.8148 2.7363 2.7363 2.2230 2.2230 1.3105 1.3105 1.2897 1.2897 0.8249 0.8249 0.7107 0.7107 0.8410 0.8410 0.7128 0.7128 0.5761 0.4904 0.4904 0.4333 0.1328 0.3525 0.3432 0.3033 0.3033 0.3054 0.2989 0.2760 0.2097 0.1991 0.2499 0.2499 0.2397 0.2438 0.1752 0.1727 0.1643 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.28822488 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399863.09884792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97838176 PAW double counting = 62525.27803181 -60905.05719307 entropy T*S EENTRO = 0.00254083 eigenvalues EBANDS = -2645.71987962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83473445 eV energy without entropy = -416.83727529 energy(sigma->0) = -416.83558140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11415 total energy-change (2. order) :-0.5326548E-01 (-0.2971336E-03) number of electron 674.0000015 magnetization 0.3397526 augmentation part 200.1799562 magnetization 0.2797567 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.284574 electrons x Angstroem Tr[quadrupol] -14404.047767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002369 eV added-field ion interaction 11.099615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23656E-01 rms(broyden)= 0.23655E-01 rms(prec ) = 0.28451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5327 22.5133 10.1238 2.8266 2.8266 2.7949 2.2239 2.2239 1.6597 1.3136 1.3136 1.1326 1.1326 0.9454 0.8243 0.8243 0.7105 0.7105 0.6998 0.6998 0.5836 0.5836 0.4913 0.4913 0.3824 0.1328 0.3418 0.3033 0.3033 0.3236 0.3018 0.2874 0.2748 0.2097 0.1991 0.2497 0.2497 0.2396 0.2437 0.1752 0.1727 0.1643 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.74942601 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399862.84420978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93551428 PAW double counting = 62528.03376666 -60907.83262775 entropy T*S EENTRO = 0.00234327 eigenvalues EBANDS = -2645.42621950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88799993 eV energy without entropy = -416.89034321 energy(sigma->0) = -416.88878102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11381 total energy-change (2. order) :-0.6152555E-01 (-0.1953338E-03) number of electron 674.0000015 magnetization 0.2189527 augmentation part 200.1768993 magnetization 0.1586499 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.268511 electrons x Angstroem Tr[quadrupol] -14404.058266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002109 eV added-field ion interaction 10.473123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26271E-01 rms(broyden)= 0.26270E-01 rms(prec ) = 0.33331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5375 22.5578 10.8513 2.9533 2.9533 2.7112 2.2237 2.2237 1.8863 1.2923 1.2923 1.1699 1.1699 0.8239 0.8239 0.9211 0.7107 0.7107 0.7237 0.7237 0.6231 0.6231 0.4859 0.4859 0.4673 0.1328 0.3732 0.3442 0.3033 0.3033 0.3097 0.3097 0.1991 0.2097 0.2814 0.2735 0.2495 0.2495 0.2397 0.2432 0.1752 0.1727 0.1643 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.12319323 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399863.77843755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88740767 PAW double counting = 62527.04915271 -60906.84549365 entropy T*S EENTRO = 0.00234461 eigenvalues EBANDS = -2643.88169937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94952548 eV energy without entropy = -416.95187010 energy(sigma->0) = -416.95030702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11001 total energy-change (2. order) :-0.4526486E-01 (-0.8409688E-04) number of electron 674.0000015 magnetization 0.0687055 augmentation part 200.1760387 magnetization 0.0301818 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.255143 electrons x Angstroem Tr[quadrupol] -14404.135021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001904 eV added-field ion interaction 9.951697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16576E-01 rms(broyden)= 0.16576E-01 rms(prec ) = 0.20318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5412 22.6629 11.2623 3.0951 3.0951 2.2232 2.2232 2.3992 2.3992 1.2972 1.2972 1.2471 1.0811 1.0811 0.8240 0.8240 0.7108 0.7108 0.8144 0.6867 0.6867 0.5889 0.5889 0.4877 0.4877 0.1328 0.3903 0.3417 0.3417 0.3033 0.3033 0.3040 0.3040 0.2097 0.1991 0.2775 0.2686 0.2496 0.2496 0.2397 0.2434 0.1752 0.1727 0.1682 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.60197205 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399866.01557955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84840140 PAW double counting = 62524.77859427 -60904.57540213 entropy T*S EENTRO = 0.00231030 eigenvalues EBANDS = -2641.12909355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99479035 eV energy without entropy = -416.99710065 energy(sigma->0) = -416.99556045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11033 total energy-change (2. order) :-0.3417223E-01 (-0.5115135E-04) number of electron 674.0000015 magnetization -0.0472867 augmentation part 200.1758573 magnetization -0.0562631 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.243064 electrons x Angstroem Tr[quadrupol] -14404.220206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001728 eV added-field ion interaction 9.480552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82077E-02 rms(broyden)= 0.82071E-02 rms(prec ) = 0.91773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5676 23.0048 10.8272 3.1828 2.2413 2.2413 2.4299 2.4299 1.3979 1.3979 1.1551 1.1551 0.8096 0.8096 0.6638 0.6638 0.6598 0.6598 0.5589 0.5589 0.6098 0.4230 0.4230 0.1310 0.3820 0.3500 0.3233 0.1643 0.1682 0.1755 0.1729 0.3081 0.2936 0.1991 0.2131 0.2749 0.2631 0.2392 0.2499 0.2499 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.13100340 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399868.39942476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82057517 PAW double counting = 62521.81270301 -60901.60256613 entropy T*S EENTRO = 0.00244283 eigenvalues EBANDS = -2638.28770296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02896257 eV energy without entropy = -417.03140541 energy(sigma->0) = -417.02977685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10625 total energy-change (2. order) :-0.1583349E-01 (-0.2083663E-04) number of electron 674.0000015 magnetization -0.0463604 augmentation part 200.1754455 magnetization -0.0311874 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.233796 electrons x Angstroem Tr[quadrupol] -14404.290895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001599 eV added-field ion interaction 9.119078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62452E-02 rms(broyden)= 0.62447E-02 rms(prec ) = 0.69749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5721 22.9843 11.2426 3.7573 2.2452 2.2452 2.4541 2.4541 1.4378 1.4378 1.1889 1.1889 0.7969 0.7969 0.6664 0.6664 0.7912 0.6447 0.6447 0.5510 0.5510 0.5422 0.4200 0.1293 0.3884 0.3718 0.3475 0.1643 0.1682 0.1755 0.1730 0.3148 0.3079 0.1991 0.2132 0.2819 0.2762 0.2391 0.2434 0.2507 0.2507 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.76965877 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399870.54080271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81428401 PAW double counting = 62517.35993546 -60897.12054018 entropy T*S EENTRO = 0.00257399 eigenvalues EBANDS = -2635.82391227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04479606 eV energy without entropy = -417.04737005 energy(sigma->0) = -417.04565406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9146 total energy-change (2. order) :-0.1084887E-01 (-0.1058299E-04) number of electron 674.0000015 magnetization -0.0393003 augmentation part 200.1751788 magnetization -0.0243230 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.229159 electrons x Angstroem Tr[quadrupol] -14404.312027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001536 eV added-field ion interaction 8.938207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57294E-02 rms(broyden)= 0.57292E-02 rms(prec ) = 0.72012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5763 22.9963 11.7257 4.0463 2.2352 2.2352 2.4824 2.4824 1.4908 1.4908 1.2905 1.2905 0.8704 0.8046 0.8046 0.6685 0.6685 0.6693 0.6693 0.5591 0.5591 0.6026 0.4783 0.1228 0.3986 0.3878 0.3535 0.3325 0.1643 0.1682 0.1755 0.1730 0.3097 0.3041 0.1991 0.2132 0.2778 0.2734 0.2391 0.2502 0.2502 0.2466 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.58885083 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399871.38645457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80798571 PAW double counting = 62517.44793122 -60897.20637527 entropy T*S EENTRO = 0.00256841 eigenvalues EBANDS = -2634.80415812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05564493 eV energy without entropy = -417.05821334 energy(sigma->0) = -417.05650107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8892 total energy-change (2. order) :-0.7083869E-02 (-0.8497700E-05) number of electron 674.0000015 magnetization -0.0300713 augmentation part 200.1752484 magnetization -0.0173164 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.226421 electrons x Angstroem Tr[quadrupol] -14404.324262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001500 eV added-field ion interaction 8.831409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27684E-02 rms(broyden)= 0.27682E-02 rms(prec ) = 0.30177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5712 22.9845 11.9622 4.2329 2.2390 2.2390 2.6523 2.3207 1.4654 1.4654 1.3240 1.3240 1.0968 0.8636 0.8069 0.8069 0.6676 0.6676 0.6442 0.6442 0.5671 0.5671 0.5688 0.4249 0.1264 0.3827 0.3726 0.3449 0.3226 0.1643 0.1682 0.1754 0.1728 0.3096 0.3019 0.1991 0.2130 0.2750 0.2728 0.2500 0.2500 0.2391 0.2440 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.48208915 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399871.87900391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80239986 PAW double counting = 62517.71292582 -60897.46937286 entropy T*S EENTRO = 0.00258458 eigenvalues EBANDS = -2634.20835832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06272880 eV energy without entropy = -417.06531338 energy(sigma->0) = -417.06359032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7781 total energy-change (2. order) :-0.2344937E-02 (-0.3309031E-05) number of electron 674.0000015 magnetization -0.0198045 augmentation part 200.1751749 magnetization -0.0098105 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.225161 electrons x Angstroem Tr[quadrupol] -14404.330822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001483 eV added-field ion interaction 8.782256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19154E-02 rms(broyden)= 0.19151E-02 rms(prec ) = 0.20669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5608 22.9563 12.0219 4.3591 2.2565 2.2565 2.6288 2.3661 1.7630 1.3270 1.3270 1.3481 1.3481 0.8298 0.8298 0.6626 0.6626 0.8539 0.5820 0.5820 0.6531 0.6531 0.5750 0.1270 0.4213 0.4066 0.3667 0.3667 0.1643 0.1682 0.1754 0.1727 0.3457 0.3250 0.1993 0.3094 0.2987 0.2121 0.2767 0.2717 0.2499 0.2499 0.2391 0.2444 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.43295280 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399872.22491597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80076073 PAW double counting = 62518.07533635 -60897.83067326 entropy T*S EENTRO = 0.00259335 eigenvalues EBANDS = -2633.81513460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06507374 eV energy without entropy = -417.06766708 energy(sigma->0) = -417.06593818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6779 total energy-change (2. order) :-0.6129008E-03 (-0.1351577E-05) number of electron 674.0000015 magnetization -0.0124189 augmentation part 200.1749308 magnetization -0.0053592 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.224453 electrons x Angstroem Tr[quadrupol] -14404.367628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001474 eV added-field ion interaction 9.424349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11673E-02 rms(broyden)= 0.11670E-02 rms(prec ) = 0.12213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5434 20.8305 11.7535 3.8910 1.8976 1.8976 2.2805 2.2805 1.9643 1.1350 1.1350 1.1198 0.7854 0.7854 0.8924 0.7877 0.7877 0.6328 0.6171 0.5276 0.5276 0.4149 0.1151 0.3867 0.3526 0.3526 0.1643 0.1750 0.1719 0.1682 0.1991 0.3192 0.3087 0.3026 0.2776 0.2715 0.2548 0.2357 0.2479 0.2447 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.07505503 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399872.49698634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80145421 PAW double counting = 62518.26219878 -60898.01613564 entropy T*S EENTRO = 0.00258862 eigenvalues EBANDS = -2634.18786815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06568664 eV energy without entropy = -417.06827525 energy(sigma->0) = -417.06654951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6472 total energy-change (2. order) :-0.2239411E-03 (-0.6951799E-06) number of electron 674.0000015 magnetization -0.0104020 augmentation part 200.1747927 magnetization -0.0056203 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.224020 electrons x Angstroem Tr[quadrupol] -14404.402653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001468 eV added-field ion interaction 10.074542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10358E-02 rms(broyden)= 0.10356E-02 rms(prec ) = 0.11468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5346 20.9121 11.8261 3.9567 1.9254 1.9254 2.3366 2.3366 2.0599 1.2547 1.2547 0.7860 0.7860 1.0164 0.8880 0.8725 0.8725 0.6395 0.6230 0.5714 0.5714 0.1140 0.4092 0.3893 0.3585 0.3585 0.1643 0.1750 0.1719 0.1682 0.1991 0.3267 0.3086 0.3034 0.2862 0.2773 0.2704 0.2320 0.2547 0.2487 0.2431 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.72525343 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399872.71094840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80243589 PAW double counting = 62518.39516489 -60898.14874768 entropy T*S EENTRO = 0.00259560 eigenvalues EBANDS = -2634.62567118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06591058 eV energy without entropy = -417.06850618 energy(sigma->0) = -417.06677578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5117 total energy-change (2. order) :-0.2049644E-03 (-0.4214836E-06) number of electron 674.0000015 magnetization -0.0094880 augmentation part 200.1749233 magnetization -0.0054481 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.224014 electrons x Angstroem Tr[quadrupol] -14404.467374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001468 eV added-field ion interaction 11.411047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73228E-03 rms(broyden)= 0.73192E-03 rms(prec ) = 0.75958E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5290 20.9072 11.8668 4.0757 2.4559 2.4559 1.9106 1.9106 2.0962 1.3049 1.3049 1.0142 0.9892 0.9892 0.7784 0.7784 0.8924 0.6602 0.5888 0.5888 0.6161 0.5920 0.1130 0.4159 0.3848 0.3525 0.3525 0.1643 0.1750 0.1718 0.1682 0.1989 0.3192 0.3090 0.3034 0.2189 0.2785 0.2716 0.2582 0.2525 0.2426 0.2445 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.06175825 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399872.73252819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80231980 PAW double counting = 62518.42678430 -60898.18066600 entropy T*S EENTRO = 0.00259441 eigenvalues EBANDS = -2635.94038499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06611554 eV energy without entropy = -417.06870995 energy(sigma->0) = -417.06698035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4874 total energy-change (2. order) :-0.1160559E-03 (-0.2781803E-06) number of electron 674.0000015 magnetization -0.0085636 augmentation part 200.1749406 magnetization -0.0051225 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.223982 electrons x Angstroem Tr[quadrupol] -14404.532918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001468 eV added-field ion interaction 12.745980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68751E-03 rms(broyden)= 0.68713E-03 rms(prec ) = 0.72948E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5184 20.9318 11.8912 4.0961 2.5681 2.5681 1.9113 1.9113 2.1228 1.5071 1.2743 1.0970 1.0970 0.7779 0.7779 0.9053 0.8138 0.8138 0.6313 0.6227 0.5751 0.5751 0.1099 0.4070 0.4070 0.3766 0.3569 0.3445 0.1643 0.1750 0.1718 0.1682 0.1987 0.3184 0.3089 0.3028 0.2191 0.2778 0.2717 0.2563 0.2527 0.2428 0.2464 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.39669199 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399872.78705176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80250528 PAW double counting = 62518.50158650 -60898.25631375 entropy T*S EENTRO = 0.00259635 eigenvalues EBANDS = -2637.22025308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06623160 eV energy without entropy = -417.06882795 energy(sigma->0) = -417.06709705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4226 total energy-change (2. order) :-0.8228152E-04 (-0.1839496E-06) number of electron 674.0000015 magnetization -0.0068011 augmentation part 200.1749369 magnetization -0.0038848 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.224115 electrons x Angstroem Tr[quadrupol] -14404.562921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001469 eV added-field ion interaction 13.422238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60748E-03 rms(broyden)= 0.60707E-03 rms(prec ) = 0.64938E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 20.9260 11.8989 4.0999 1.9438 1.9438 2.7100 2.5377 2.3060 1.7271 1.3455 1.1370 1.1370 0.7659 0.7659 0.8979 0.8395 0.8395 0.6448 0.6448 0.6238 0.5661 0.5661 0.1110 0.4149 0.3822 0.3563 0.3563 0.1643 0.1750 0.1718 0.1682 0.1986 0.2180 0.3225 0.3119 0.3077 0.3005 0.2779 0.2716 0.2552 0.2507 0.2424 0.2462 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.07294878 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399872.80704112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80261845 PAW double counting = 62518.56664640 -60898.32229783 entropy T*S EENTRO = 0.00259602 eigenvalues EBANDS = -2637.87579143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06631388 eV energy without entropy = -417.06890990 energy(sigma->0) = -417.06717922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3721 total energy-change (2. order) :-0.7511597E-04 (-0.1076747E-06) number of electron 674.0000015 magnetization -0.0036666 augmentation part 200.1749390 magnetization -0.0012234 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.224327 electrons x Angstroem Tr[quadrupol] -14404.591970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001472 eV added-field ion interaction 14.104197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45187E-03 rms(broyden)= 0.45132E-03 rms(prec ) = 0.47358E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 11.8387 8.6591 3.0467 2.4576 2.4576 1.6753 1.6753 1.9218 1.7658 1.2903 1.2903 1.1199 0.7188 0.7188 0.7563 0.7563 0.6952 0.6259 0.5554 0.5554 0.4469 0.1277 0.3797 0.1743 0.1718 0.1681 0.1642 0.3560 0.3405 0.2155 0.3133 0.3133 0.3000 0.2848 0.2739 0.2713 0.2516 0.2416 0.2443 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.75490444 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399872.77148684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80250843 PAW double counting = 62518.59053391 -60898.34661934 entropy T*S EENTRO = 0.00259279 eigenvalues EBANDS = -2638.59282924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06638900 eV energy without entropy = -417.06898178 energy(sigma->0) = -417.06725326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3852 total energy-change (2. order) :-0.5688691E-04 (-0.8486958E-07) number of electron 674.0000015 magnetization -0.0038295 augmentation part 200.1748944 magnetization -0.0021904 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.224416 electrons x Angstroem Tr[quadrupol] -14404.622432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001473 eV added-field ion interaction 14.779400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27438E-03 rms(broyden)= 0.27346E-03 rms(prec ) = 0.29793E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2514 11.8364 8.5829 2.9973 2.9973 1.7629 1.7629 2.4236 2.1715 1.7150 1.3255 1.2380 1.1067 0.7205 0.7205 0.8414 0.8414 0.7053 0.6243 0.5901 0.5901 0.5573 0.4040 0.1285 0.3786 0.3561 0.1642 0.1681 0.1743 0.1716 0.1997 0.3373 0.3114 0.3114 0.2991 0.2778 0.2717 0.2584 0.2520 0.2418 0.2441 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.43010685 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399872.77072645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80258262 PAW double counting = 62518.61265010 -60898.36876619 entropy T*S EENTRO = 0.00259431 eigenvalues EBANDS = -2639.26889399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06644588 eV energy without entropy = -417.06904019 energy(sigma->0) = -417.06731065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3359 total energy-change (2. order) :-0.9365877E-04 (-0.5928819E-07) number of electron 674.0000015 magnetization -0.0024519 augmentation part 200.1748740 magnetization -0.0008592 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.224522 electrons x Angstroem Tr[quadrupol] -14404.652804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001475 eV added-field ion interaction 15.456286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26470E-03 rms(broyden)= 0.26376E-03 rms(prec ) = 0.27344E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 11.8446 8.3862 3.7324 3.1691 1.6938 1.6938 2.4711 2.2667 1.6400 1.6400 1.1684 1.1684 1.1020 0.6994 0.6994 0.8272 0.6867 0.6867 0.6252 0.5545 0.5545 0.4857 0.1296 0.3901 0.1643 0.1716 0.1743 0.1681 0.1984 0.3580 0.3561 0.3279 0.3116 0.3116 0.2962 0.2777 0.2716 0.2531 0.2413 0.2487 0.2459 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.10699137 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399872.76157782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80254238 PAW double counting = 62518.55920421 -60898.31510266 entropy T*S EENTRO = 0.00259076 eigenvalues EBANDS = -2639.95519465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06653954 eV energy without entropy = -417.06913030 energy(sigma->0) = -417.06740313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3537 total energy-change (2. order) :-0.8850096E-04 (-0.7053975E-07) number of electron 674.0000015 magnetization -0.0025180 augmentation part 200.1748172 magnetization -0.0014510 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.224685 electrons x Angstroem Tr[quadrupol] -14404.648619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001477 eV added-field ion interaction 15.467502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21951E-03 rms(broyden)= 0.21837E-03 rms(prec ) = 0.24690E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 11.8979 7.8903 4.8958 3.1499 2.5245 1.6645 1.6645 2.0918 2.0918 1.7293 1.2505 1.2505 1.1511 0.7110 0.7110 0.7935 0.7169 0.7169 0.6309 0.5796 0.5695 0.5695 0.1159 0.4137 0.3873 0.1876 0.1642 0.1743 0.1718 0.1681 0.3579 0.3353 0.3350 0.3102 0.3102 0.2911 0.2756 0.2716 0.2516 0.2504 0.2417 0.2449 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.11820451 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399872.77602013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80264488 PAW double counting = 62518.51849387 -60898.27424956 entropy T*S EENTRO = 0.00259278 eigenvalues EBANDS = -2639.95230126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06662804 eV energy without entropy = -417.06922082 energy(sigma->0) = -417.06749230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2814 total energy-change (2. order) :-0.7527835E-04 (-0.3029002E-07) number of electron 674.0000015 magnetization -0.0021615 augmentation part 200.1748186 magnetization -0.0012517 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.224797 electrons x Angstroem Tr[quadrupol] -14404.678966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001478 eV added-field ion interaction 16.145910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17588E-03 rms(broyden)= 0.17445E-03 rms(prec ) = 0.17867E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2959 11.9611 8.6264 5.4618 3.1536 1.6879 1.6879 2.5030 2.1654 2.1654 1.7609 1.2730 1.2730 1.1941 0.7323 0.7323 0.8080 0.8080 0.6728 0.6728 0.6227 0.5495 0.5495 0.4939 0.1157 0.3986 0.3835 0.3615 0.1881 0.1642 0.1681 0.1718 0.1744 0.3332 0.3254 0.3089 0.3089 0.2865 0.2741 0.2716 0.2521 0.2493 0.2416 0.2450 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.79661093 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399872.75397509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80257317 PAW double counting = 62518.48537468 -60898.24110049 entropy T*S EENTRO = 0.00259169 eigenvalues EBANDS = -2640.65278507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06670332 eV energy without entropy = -417.06929501 energy(sigma->0) = -417.06756722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3006 total energy-change (2. order) :-0.5325843E-04 (-0.3454589E-07) number of electron 674.0000015 magnetization -0.0013996 augmentation part 200.1748173 magnetization -0.0007059 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.224897 electrons x Angstroem Tr[quadrupol] -14404.676154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001480 eV added-field ion interaction 16.153082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13343E-03 rms(broyden)= 0.13155E-03 rms(prec ) = 0.13814E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2905 11.8928 6.4072 6.4072 2.9065 2.5415 2.2165 2.2165 0.9969 0.9969 1.2848 1.1550 1.1550 0.9889 0.8914 0.8914 0.7175 0.6611 0.6137 0.5218 0.5218 0.5525 0.1138 0.4144 0.3921 0.1742 0.1642 0.1681 0.1973 0.3533 0.3388 0.3279 0.3194 0.3019 0.2879 0.2726 0.2709 0.2495 0.2495 0.2434 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.80378185 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399872.74622406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80254344 PAW double counting = 62518.49103812 -60898.24695979 entropy T*S EENTRO = 0.00259168 eigenvalues EBANDS = -2640.66753468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06675658 eV energy without entropy = -417.06934826 energy(sigma->0) = -417.06762047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.4607857E-04 (-0.4446379E-07) number of electron 674.0000015 magnetization -0.0010559 augmentation part 200.1748054 magnetization -0.0006328 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.224945 electrons x Angstroem Tr[quadrupol] -14404.673726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001480 eV added-field ion interaction 16.156505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10088E-03 rms(broyden)= 0.98383E-04 rms(prec ) = 0.11253E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3023 11.9030 6.7951 6.7951 2.9440 2.6111 2.2528 2.2528 1.5399 1.0156 1.0156 1.1810 1.1188 1.1188 0.8729 0.8729 0.7386 0.6686 0.6324 0.5951 0.5142 0.5142 0.4739 0.1132 0.4091 0.1742 0.1642 0.1680 0.3754 0.1975 0.3384 0.3384 0.3194 0.3021 0.2334 0.2886 0.2727 0.2711 0.2617 0.2444 0.2474 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.80720441 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399872.74672583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80254423 PAW double counting = 62518.50980507 -60898.26591027 entropy T*S EENTRO = 0.00259184 eigenvalues EBANDS = -2640.67031897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06680266 eV energy without entropy = -417.06939450 energy(sigma->0) = -417.06766660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2762 total energy-change (2. order) :-0.2340756E-04 (-0.2294800E-07) number of electron 674.0000015 magnetization -0.0006096 augmentation part 200.1748083 magnetization -0.0003385 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.225133 electrons x Angstroem Tr[quadrupol] -14404.365993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001483 eV added-field ion interaction 10.124621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10601E-03 rms(broyden)= 0.10363E-03 rms(prec ) = 0.14506E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3078 11.9038 7.6538 6.6111 3.0008 2.7163 2.2964 2.2964 1.5935 1.0006 1.0006 1.2014 1.1159 1.1159 0.8805 0.8805 0.7745 0.7745 0.5944 0.5944 0.6043 0.5170 0.5170 0.0949 0.4277 0.3911 0.1742 0.1642 0.1679 0.3603 0.1950 0.2059 0.3338 0.3338 0.3103 0.3015 0.2854 0.2727 0.2713 0.2550 0.2443 0.2461 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.77531769 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399872.74587091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80254596 PAW double counting = 62518.52522851 -60898.28145075 entropy T*S EENTRO = 0.00259064 eigenvalues EBANDS = -2634.63919407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06682606 eV energy without entropy = -417.06941670 energy(sigma->0) = -417.06768961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2620 total energy-change (2. order) :-0.1047791E-04 (-0.1632252E-07) number of electron 674.0000015 magnetization -0.0003460 augmentation part 200.1747931 magnetization -0.0001955 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.225097 electrons x Angstroem Tr[quadrupol] -14404.229105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001482 eV added-field ion interaction 7.436539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50656E-04 rms(broyden)= 0.45476E-04 rms(prec ) = 0.56025E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3101 11.9101 8.1696 6.3035 3.1007 2.8168 2.4837 2.1968 1.6875 1.0021 1.0021 1.2484 1.2484 1.0230 0.9423 0.9423 0.8516 0.7570 0.7126 0.5255 0.5255 0.5943 0.5943 0.0626 0.4576 0.4229 0.3912 0.1741 0.1642 0.1679 0.1910 0.3604 0.3340 0.3340 0.2074 0.3087 0.3016 0.2550 0.2443 0.2461 0.2493 0.2693 0.2728 0.2820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.08723609 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399872.74306611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80254626 PAW double counting = 62518.52816234 -60898.28433789 entropy T*S EENTRO = 0.00259102 eigenvalues EBANDS = -2631.95397513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06683654 eV energy without entropy = -417.06942756 energy(sigma->0) = -417.06770022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2485 total energy-change (2. order) :-0.8754541E-05 (-0.1167034E-07) number of electron 674.0000015 magnetization -0.0003460 augmentation part 200.1747931 magnetization -0.0001955 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.224956 electrons x Angstroem Tr[quadrupol] -14404.194653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001480 eV added-field ion interaction 6.760700 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.41139948 Ewald energy TEWEN = 350048.54337355 -Hartree energ DENC = -399872.74576860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80255018 PAW double counting = 62518.53786070 -60898.29401045 entropy T*S EENTRO = 0.00259015 eigenvalues EBANDS = -2631.27547363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06684530 eV energy without entropy = -417.06943545 energy(sigma->0) = -417.06770868 -------------------------------------------------------------------------------------------------------- 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 -74.0139 2 -74.0126 3 -74.0146 4 -74.0108 5 -74.0095 6 -73.9933 7 -74.0114 8 -74.0092 9 -73.9946 10 -74.0099 11 -74.0117 12 -74.0107 13 -73.9941 14 -74.0087 15 -74.0091 16 -73.9942 17 -74.5155 18 -74.5080 19 -74.5153 20 -74.4984 21 -74.5138 22 -74.4993 23 -74.5095 24 -74.4791 25 -74.5147 26 -74.5171 27 -74.5008 28 -74.4863 29 -74.5297 30 -74.5246 31 -74.4821 32 -74.5256 33 -74.4785 34 -74.4698 35 -74.4912 36 -74.4824 37 -74.4802 38 -74.4854 39 -74.4861 40 -74.4801 41 -74.4804 42 -74.4896 43 -74.4867 44 -74.4856 45 -74.4841 46 -74.4895 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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) -37.67637 E6 (eV) : -19.9065 E8 (eV) : -17.7698 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385627.39077384844.68752************ -216.21265 361.20343 160.18736 Hartree395763.34807395160.02987************ -80.13528 232.85980 189.97896 E(xc) -2991.98084 -2992.74824 -3011.28833 -0.52925 0.46856 -0.17538 Local ************************799299.02892 266.94670 -585.25596 -361.76448 n-local 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of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.360E+00 -.156E+00 0.287E+04 0.364E+00 0.159E+00 -.287E+04 -.116E-01 0.386E-02 -.117E+01 -.135E-03 -.370E-03 -.326E-02 -.976E-01 -.877E-01 0.287E+04 0.950E-01 0.970E-01 -.287E+04 0.955E-03 -.123E-01 -.117E+01 -.116E-03 -.215E-03 -.329E-02 -.501E+00 -.559E+00 0.287E+04 0.495E+00 0.559E+00 -.287E+04 0.107E-01 0.692E-02 -.117E+01 -.677E-04 -.323E-03 -.313E-02 -.180E+00 -.501E+00 0.287E+04 0.179E+00 0.507E+00 -.287E+04 -.126E-03 -.185E-02 -.123E+01 -.400E-03 -.267E-04 -.310E-02 -.247E+00 0.199E-01 0.287E+04 0.245E+00 -.392E-01 -.287E+04 -.101E-01 0.154E-01 -.119E+01 -.465E-03 -.116E-03 -.321E-02 -.603E+00 -.533E-01 0.287E+04 0.544E+00 0.297E-01 -.287E+04 0.317E-01 0.146E-01 -.122E+01 -.335E-03 0.432E-04 -.302E-02 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-.260E+01 0.604E-04 0.148E-03 0.193E-02 ----------------------------------------------------------------------------------------------- -.146E+02 0.407E+00 0.401E+02 0.256E-12 0.142E-12 -.841E-11 0.146E+02 -.408E+00 -.396E+02 0.509E-03 0.440E-03 -.447E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08694 6.40109 29.05145 -0.007401 0.007103 -0.225629 9.70110 8.80143 29.05144 -0.001778 -0.003272 -0.227809 8.31526 6.40109 29.05146 0.004631 0.006888 -0.223093 6.92937 8.80146 29.05131 -0.002009 0.003865 -0.258479 12.47277 4.00066 29.05145 -0.013383 -0.004131 -0.221884 11.08685 1.60025 29.05129 -0.027023 -0.009087 -0.261532 9.70109 4.00067 29.05132 -0.002828 -0.001386 -0.256846 2.77174 1.60028 29.05144 -0.011375 -0.002385 -0.223900 15.24454 8.80156 29.05133 -0.002887 0.027045 -0.253085 13.85867 6.40115 29.05145 -0.005609 0.019172 -0.222826 12.47283 8.80147 29.05132 -0.000106 0.004977 -0.254995 5.54352 6.40113 29.05147 0.001637 0.016039 -0.220288 8.31533 1.60025 29.05131 0.020670 -0.009056 -0.259061 6.92943 4.00067 29.05146 0.012612 -0.001239 -0.221455 5.54356 1.60026 29.05145 0.010648 -0.007978 -0.222196 4.15765 4.00069 29.05136 -0.002551 0.002452 -0.243281 12.47273 7.20104 2.26397 -0.008504 -0.028869 0.208984 11.08698 4.80082 2.26394 0.015677 0.011062 0.201827 9.70106 7.20111 2.26418 0.002591 -0.010735 0.259445 2.77197 4.80056 2.26453 0.054930 -0.051008 0.343268 11.08682 9.60151 2.26394 -0.020537 -0.008273 0.203355 4.15750 2.40063 2.26444 -0.023773 0.055617 0.322046 2.77183 0.00000 2.26389 0.022296 -0.000616 0.190647 1.38628 2.40058 2.26424 0.095826 0.045939 0.273505 8.31522 4.80085 2.26389 0.008606 0.018089 0.189772 6.92940 7.20114 2.26391 0.018533 -0.004131 0.195686 5.54319 4.80061 2.26434 -0.062869 -0.038483 0.295927 4.15759 7.20080 2.26408 -0.002428 -0.085553 0.233609 9.70114 2.40023 2.26392 0.023458 -0.035333 0.197192 8.31528 0.00007 2.26393 0.020338 0.014071 0.198524 6.92903 2.40049 2.26405 -0.070038 0.024264 0.227548 11.08689 0.00008 2.26387 -0.004516 0.017760 0.184693 5.53374 3.19802 4.53552 -0.003168 0.006137 -0.000662 4.15977 5.58854 4.54132 0.001432 -0.006158 0.008483 2.78478 3.20184 4.54981 0.003801 0.003407 0.002626 12.47330 5.59681 4.52316 0.005142 -0.005277 0.020706 6.93547 0.79629 4.51650 -0.001034 0.006365 0.025221 11.09126 7.99600 4.52084 0.006219 0.006875 0.015025 4.15893 0.79084 4.52063 0.001138 0.011705 0.023646 13.86386 7.99712 4.51558 0.001887 -0.000050 0.025912 9.70261 5.59325 4.52429 0.001686 -0.008966 0.013466 8.32188 3.18914 4.51027 -0.004036 -0.002205 0.024224 6.93400 5.60025 4.51694 -0.007296 -0.009312 0.020829 11.09190 3.19308 4.51628 -0.000593 -0.003047 0.027395 8.31582 7.99581 4.52223 -0.007616 0.006603 0.015936 1.38581 0.79724 4.51579 -0.001572 0.005609 0.021842 5.54200 8.00000 4.51329 -0.003797 -0.000647 0.028063 9.70361 0.79446 4.52707 0.002113 0.005965 0.016705 6.95745 3.98587 6.78093 -0.009891 0.017192 0.055953 5.55662 1.56493 6.81338 -0.008817 0.018049 0.003791 4.15941 3.98155 6.88579 0.008234 -0.004495 -0.149705 8.32290 1.58475 6.83384 0.001862 0.004752 -0.009949 5.55913 6.40900 6.81136 -0.004822 -0.028000 0.013763 15.24828 8.79101 6.82711 0.003710 0.008776 -0.020845 13.85107 6.40503 6.82002 0.007489 -0.013879 -0.008290 12.47875 8.78771 6.82434 -0.003919 -0.000966 -0.022145 2.76601 1.56608 6.81612 0.009950 0.017550 -0.000687 12.45434 3.99078 6.82024 0.018663 -0.002001 -0.009141 11.08926 1.58740 6.82667 -0.008208 -0.004957 -0.014876 9.70855 3.98792 6.82897 -0.009284 0.003571 -0.016107 9.70524 8.78234 6.82550 -0.004593 0.001061 -0.019832 8.32341 6.39103 6.83737 -0.008328 -0.010138 0.005581 6.93282 8.78818 6.82365 0.001703 -0.002205 -0.022560 11.08691 6.39078 6.82804 -0.001626 -0.000646 -0.020086 7.22023 3.38833 9.60792 0.173616 -0.267726 -0.012504 7.21607 4.88895 9.25440 0.217658 0.352663 -0.526170 5.18570 4.14083 9.39160 -0.433000 -0.008180 -0.153045 3.78736 4.90813 9.32050 -0.023295 0.007902 0.040634 6.78080 4.23212 9.84150 -0.655161 -0.005471 -2.148993 4.21565 4.05268 9.11628 0.134432 -0.003690 0.145617 8.46831 4.46128 11.73331 1.405628 0.687174 0.067145 6.44305 5.69277 12.50506 -0.535344 2.565703 0.468227 7.04836 4.57095 11.89542 -0.313801 -3.321851 2.135137 ----------------------------------------------------------------------------------- total drift: 0.000144 0.000308 -0.003996 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7432112541 eV energy without entropy= -454.7458014086 energy(sigma->0) = -454.74407464 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.218 7.204 7.798 2 0.377 0.218 7.204 7.798 3 0.377 0.218 7.204 7.798 4 0.376 0.217 7.204 7.798 5 0.376 0.218 7.204 7.798 6 0.377 0.217 7.206 7.800 7 0.376 0.218 7.204 7.798 8 0.376 0.218 7.204 7.798 9 0.376 0.217 7.206 7.800 10 0.376 0.218 7.204 7.798 11 0.376 0.217 7.204 7.798 12 0.376 0.218 7.204 7.798 13 0.376 0.217 7.206 7.799 14 0.376 0.218 7.204 7.798 15 0.376 0.218 7.204 7.798 16 0.377 0.217 7.204 7.799 17 0.367 0.277 7.198 7.842 18 0.367 0.277 7.199 7.843 19 0.367 0.277 7.198 7.842 20 0.366 0.275 7.199 7.839 21 0.367 0.277 7.199 7.843 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.844 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.840 28 0.366 0.276 7.202 7.844 29 0.368 0.278 7.197 7.842 30 0.367 0.277 7.197 7.842 31 0.366 0.276 7.203 7.845 32 0.367 0.278 7.197 7.842 33 0.366 0.273 7.197 7.835 34 0.365 0.272 7.197 7.833 35 0.365 0.272 7.193 7.831 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.837 41 0.365 0.271 7.198 7.834 42 0.366 0.273 7.199 7.838 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.836 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.794 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.791 60 0.376 0.216 7.202 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.216 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.149 0.618 0.353 2.121 66 1.149 0.635 0.351 2.135 67 1.127 0.699 0.327 2.153 68 1.167 0.622 0.349 2.138 69 0.149 0.644 0.000 0.793 70 0.147 0.639 0.000 0.786 71 0.154 0.629 0.000 0.783 72 0.155 0.629 0.000 0.784 73 0.523 0.701 0.130 1.354 -------------------------------------------------- tot 29.45 21.55 462.38 513.37 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): 5690.774 User time (sec): 4765.971 System time (sec): 924.803 Elapsed time (sec): 5698.537 Maximum memory used (kb): 225412. Average memory used (kb): N/A Minor page faults: 190592 Major page faults: 0 Voluntary context switches: 3314