vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.14 07:09:59 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 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 8 2.77 11 2.77 15 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 1 2.77 2 2.77 14 2.77 7 2.77 4 2.77 12 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 26 2.78 32 2.78 5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 3 2.77 6 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 21 2.78 30 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.78 30 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 12 2.77 14 2.77 8 2.77 15 2.77 5 2.77 10 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 1 2.78 10 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77 29 2.77 1 2.78 5 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.77 35 2.78 16 2.78 5 2.78 10 2.78 21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.78 15 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.78 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.78 14 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 26 2.77 25 2.77 33 2.77 16 2.78 12 2.78 14 2.78 28 0.000 0.750 0.078- 40 2.75 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 12 2.78 10 2.78 9 2.78 34 2.78 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 33 2.78 15 2.78 14 2.78 13 2.78 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.78 6 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 49 2.78 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 36 2.77 43 2.77 20 2.77 40 2.78 47 2.78 28 2.78 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 20 2.78 46 2.78 24 2.79 58 2.79 57 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 42 2.78 49 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.084 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.63 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 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 46 2.79 50 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 44 2.79 51 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.19 66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.63 67 0.251 0.431 0.323- 70 1.00 68 1.59 66 2.18 65 2.19 51 2.71 68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63 69 0.390 0.440 0.337- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.00 71 0.532 0.466 0.404- 72 0.283 0.596 0.431- 73 0.399 0.472 0.411- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666697540 0.666712350 0.999816750 0.416711220 0.916697460 0.999816470 0.416714870 0.666708860 0.999821840 0.166710350 0.916702900 0.999800970 0.916684990 0.416686710 0.999805880 0.916667190 0.166664810 0.999789720 0.666704660 0.416702380 0.999798990 0.166694460 0.166682990 0.999806590 0.916678520 0.916766220 0.999800230 0.916679550 0.666754680 0.999810680 0.666708840 0.916709450 0.999797630 0.166698560 0.666740820 0.999819440 0.666772340 0.166674070 0.999794070 0.416749070 0.416694900 0.999817510 0.416756520 0.166678640 0.999810120 0.166711880 0.416707070 0.999790630 0.750053770 0.749963150 0.078071420 0.750052260 0.500065100 0.078066160 0.500056250 0.750006470 0.078110320 0.000223150 0.499902340 0.078166780 0.500006670 0.000014240 0.078065790 0.249917270 0.250175070 0.078148270 0.250086130 0.000026700 0.078058450 0.000177820 0.250138140 0.078113570 0.500030280 0.500083120 0.078063670 0.250089990 0.750014150 0.078065950 0.249948090 0.499931800 0.078142510 0.000144150 0.749814160 0.078097040 0.750131460 0.249932540 0.078063540 0.750072790 0.000065000 0.078067820 0.499864580 0.250092940 0.078089360 0.999998190 0.000066950 0.078060850 0.332632550 0.333113670 0.156082440 0.084237180 0.582030140 0.156290630 0.084488230 0.333497270 0.156551770 0.833663920 0.582919550 0.155668970 0.584130810 0.082963800 0.155451750 0.584049680 0.832817290 0.155594440 0.333975530 0.082420930 0.155582160 0.834077710 0.832909740 0.155426170 0.583928450 0.582549560 0.155714790 0.584559130 0.332175850 0.155249680 0.333834110 0.583247100 0.155475580 0.834217020 0.332577020 0.155441080 0.333707070 0.832794630 0.155645850 0.083514500 0.083062350 0.155422500 0.083319120 0.833202630 0.155354960 0.833902970 0.082772080 0.155815730 0.420004980 0.415187860 0.233476010 0.419734720 0.163023350 0.234493450 0.167958790 0.414654860 0.236861370 0.668233970 0.165071760 0.235195570 0.167756990 0.667439040 0.234451710 0.917610070 0.915602970 0.234962320 0.915873730 0.667051040 0.234724260 0.667979100 0.915240910 0.234861660 0.167992320 0.163147020 0.234573620 0.915619400 0.415649450 0.234716580 0.917601700 0.165329140 0.234942950 0.668049600 0.415357630 0.235023700 0.418092870 0.914691930 0.234902440 0.417984310 0.665620910 0.235328060 0.167732490 0.915294710 0.234841980 0.667261290 0.665610320 0.234990810 0.474864740 0.351993730 0.330989270 0.395911240 0.509985160 0.318123050 0.251464030 0.430994120 0.323276330 0.086064520 0.510250620 0.320874450 0.389570170 0.440368890 0.337306620 0.169449870 0.421524710 0.313832640 0.531677190 0.466182430 0.403778960 0.282681680 0.596299840 0.430869540 0.398563050 0.472117240 0.411266520 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 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) 0.66669754 0.66671235 0.99981675 0.41671122 0.91669746 0.99981647 0.41671487 0.66670886 0.99982184 0.16671035 0.91670290 0.99980097 0.91668499 0.41668671 0.99980588 0.91666719 0.16666481 0.99978972 0.66670466 0.41670238 0.99979899 0.16669446 0.16668299 0.99980659 0.91667852 0.91676622 0.99980023 0.91667955 0.66675468 0.99981068 0.66670884 0.91670945 0.99979763 0.16669856 0.66674082 0.99981944 0.66677234 0.16667407 0.99979407 0.41674907 0.41669490 0.99981751 0.41675652 0.16667864 0.99981012 0.16671188 0.41670707 0.99979063 0.75005377 0.74996315 0.07807142 0.75005226 0.50006510 0.07806616 0.50005625 0.75000647 0.07811032 0.00022315 0.49990234 0.07816678 0.50000667 0.00001424 0.07806579 0.24991727 0.25017507 0.07814827 0.25008613 0.00002670 0.07805845 0.00017782 0.25013814 0.07811357 0.50003028 0.50008312 0.07806367 0.25008999 0.75001415 0.07806595 0.24994809 0.49993180 0.07814251 0.00014415 0.74981416 0.07809704 0.75013146 0.24993254 0.07806354 0.75007279 0.00006500 0.07806782 0.49986458 0.25009294 0.07808936 0.99999819 0.00006695 0.07806085 0.33263255 0.33311367 0.15608244 0.08423718 0.58203014 0.15629063 0.08448823 0.33349727 0.15655177 0.83366392 0.58291955 0.15566897 0.58413081 0.08296380 0.15545175 0.58404968 0.83281729 0.15559444 0.33397553 0.08242093 0.15558216 0.83407771 0.83290974 0.15542617 0.58392845 0.58254956 0.15571479 0.58455913 0.33217585 0.15524968 0.33383411 0.58324710 0.15547558 0.83421702 0.33257702 0.15544108 0.33370707 0.83279463 0.15564585 0.08351450 0.08306235 0.15542250 0.08331912 0.83320263 0.15535496 0.83390297 0.08277208 0.15581573 0.42000498 0.41518786 0.23347601 0.41973472 0.16302335 0.23449345 0.16795879 0.41465486 0.23686137 0.66823397 0.16507176 0.23519557 0.16775699 0.66743904 0.23445171 0.91761007 0.91560297 0.23496232 0.91587373 0.66705104 0.23472426 0.66797910 0.91524091 0.23486166 0.16799232 0.16314702 0.23457362 0.91561940 0.41564945 0.23471658 0.91760170 0.16532914 0.23494295 0.66804960 0.41535763 0.23502370 0.41809287 0.91469193 0.23490244 0.41798431 0.66562091 0.23532806 0.16773249 0.91529471 0.23484198 0.66726129 0.66561032 0.23499081 0.47486474 0.35199373 0.33098927 0.39591124 0.50998516 0.31812305 0.25146403 0.43099412 0.32327633 0.08606452 0.51025062 0.32087445 0.38957017 0.44036889 0.33730662 0.16944987 0.42152471 0.31383264 0.53167719 0.46618243 0.40377896 0.28268168 0.59629984 0.43086954 0.39856305 0.47211724 0.41126652 position of ions in cartesian coordinates (Angst): 11.08749552 6.40146332 29.04708617 9.70170215 8.80170462 29.04707803 8.31594331 6.40142981 29.04723404 6.92999766 8.80175685 29.04662772 12.47307674 4.00083288 29.04677037 11.08689550 1.60023835 29.04630088 9.70165669 4.00098334 29.04657020 2.77212363 1.60041290 29.04679099 15.24517077 8.80236482 29.04660622 13.85925572 6.40186976 29.04690982 12.47346722 8.80181974 29.04653068 5.54421466 6.40173668 29.04716432 8.31638762 1.60032726 29.04642726 6.93038260 4.00091152 29.04710825 5.54451256 1.60037114 29.04689355 4.15831274 4.00102837 29.04632732 12.47315435 7.20079896 2.26816290 11.08784027 4.80139358 2.26801009 9.70169699 7.20121490 2.26929304 2.77365766 4.79983083 2.27093334 5.54360288 0.00013673 2.26799934 4.15764077 2.40206520 2.27039558 2.77282792 0.00025636 2.26778609 1.38859974 2.40171062 2.26938746 8.31597147 4.80156660 2.26793775 6.93038864 7.20128864 2.26800399 5.54249641 4.80011370 2.27022824 4.15815547 7.19936843 2.26890723 9.70212101 2.39973654 2.26793397 8.31634233 0.00062410 2.26805832 6.92832631 2.40127663 2.26868410 11.08725106 0.00064282 2.26785582 5.53446279 3.19840324 4.53457104 4.16038416 5.58838395 4.54061947 2.78543799 3.20208639 4.54820621 12.47413388 5.59692365 4.52255874 6.93610555 0.79658000 4.51624798 11.09198139 7.99632606 4.52039347 4.15964960 0.79136761 4.52003670 13.86452964 7.99721372 4.51550482 9.70329068 5.59337118 4.52388993 8.32234882 3.18939873 4.51037736 6.93438652 5.60006863 4.51694030 11.09250475 3.19325058 4.51593799 8.31633229 7.99610849 4.52188705 1.38636889 0.79752623 4.51539820 5.54256786 8.00002591 4.51343600 9.70424172 0.79473919 4.52682248 6.95812635 3.98644162 6.78304077 5.55726865 1.56527473 6.81259986 4.16076079 3.98132400 6.88139364 8.32371024 1.58494262 6.83299813 5.55981991 6.40844066 6.81138721 15.24905035 8.79119583 6.82622166 13.85196453 6.40471527 6.81930544 12.47940969 8.78771950 6.82329724 2.76691140 1.56646216 6.81492899 12.45551266 3.99087359 6.81908232 11.08985210 1.58741386 6.82565891 9.70911335 3.98807167 6.82800490 9.70590281 8.78244845 6.82448200 8.32398647 6.39098382 6.83684729 6.93352379 8.78823606 6.82272549 11.08763671 6.39088214 6.82704936 7.21603752 3.37968084 9.61603598 7.21650555 4.89664140 9.24224129 5.17715090 4.13820601 9.39195649 3.78273752 4.89919023 9.32217609 6.76028843 4.22821821 9.79957023 4.21537491 4.04728512 9.11759453 8.47891082 4.47606787 11.73075190 6.43962186 5.72539500 12.51779854 7.03598698 4.53305117 11.94828357 -------------------------------------------------------------------------------------------------------- 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 4767 (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) : 0.4220888E+04 (-0.2538565E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.694962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866317 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -400391.04236021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24296097 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00103504 eigenvalues EBANDS = 2458.43362799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.88829692 eV energy without entropy = 4220.88726187 energy(sigma->0) = 4220.88795190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4325688E+04 (-0.3929161E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.694962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866317 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -400391.04236021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24296097 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00275978 eigenvalues EBANDS = -1867.25057293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.79969883 eV energy without entropy = -104.79693905 energy(sigma->0) = -104.79877891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3215787E+03 (-0.3010927E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.694962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866317 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -400391.04236021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24296097 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00933486 eigenvalues EBANDS = -2188.84136178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.37839304 eV energy without entropy = -426.38772791 energy(sigma->0) = -426.38150466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8532831E+01 (-0.8387390E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.694962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866317 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -400391.04236021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24296097 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01653151 eigenvalues EBANDS = -2197.38138961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.91122421 eV energy without entropy = -434.92775573 energy(sigma->0) = -434.91673472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.2898385E+00 (-0.2891652E+00) number of electron 674.0000014 magnetization 69.8852909 augmentation part 188.3657614 magnetization 53.5906772 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.694962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10074E+02 rms(broyden)= 0.10074E+02 rms(prec ) = 0.10148E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866317 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -400391.04236021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24296097 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01631812 eigenvalues EBANDS = -2197.67101468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.20106267 eV energy without entropy = -435.21738080 energy(sigma->0) = -435.20650205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9690 total energy-change (2. order) : 0.4582033E+02 (-0.1071175E+02) number of electron 674.0000015 magnetization 67.2496105 augmentation part 199.7011004 magnetization 50.9621608 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.914500 electrons x Angstroem Tr[quadrupol] -14388.351328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024466 eV added-field ion interaction 16.573451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74188E+01 rms(broyden)= 0.74180E+01 rms(prec ) = 0.79993E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8574 0.8574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.20116645 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399536.71371342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.45763056 PAW double counting = 52163.15497935 -50455.38018063 entropy T*S EENTRO = 0.00983148 eigenvalues EBANDS = -2937.86289430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.38073427 eV energy without entropy = -389.39056575 energy(sigma->0) = -389.38401143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11482 total energy-change (2. order) :-0.4497594E+03 (-0.4799205E+02) number of electron 674.0000014 magnetization 65.7646722 augmentation part 181.1371773 magnetization 44.8404937 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -7.052216 electrons x Angstroem Tr[quadrupol] -14411.819191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.454954 eV added-field ion interaction -106.766031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15196E+02 rms(broyden)= 0.15196E+02 rms(prec ) = 0.20548E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5828 1.0191 0.1465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1245.43119693 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -400452.00014165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.58012101 PAW double counting = 55904.13055129 -54227.20605302 entropy T*S EENTRO = 0.00112058 eigenvalues EBANDS = -2307.82941480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.14017341 eV energy without entropy = -839.14129399 energy(sigma->0) = -839.14054694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9949 total energy-change (2. order) : 0.3436156E+03 (-0.1140256E+02) number of electron 674.0000015 magnetization 62.7461458 augmentation part 195.0424674 magnetization 51.2007520 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.487494 electrons x Angstroem Tr[quadrupol] -14408.636008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.064730 eV added-field ion interaction 35.834027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91112E+01 rms(broyden)= 0.91109E+01 rms(prec ) = 0.10274E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6242 1.3841 0.3342 0.1544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.42147858 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -400233.72738652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.07379367 PAW double counting = 57840.65474514 -56188.04458042 entropy T*S EENTRO = 0.00131886 eigenvalues EBANDS = -2301.65643821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.52462264 eV energy without entropy = -495.52594151 energy(sigma->0) = -495.52506226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) : 0.8170108E+02 (-0.7214751E+01) number of electron 674.0000015 magnetization 59.8767067 augmentation part 200.5236870 magnetization 50.0109221 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.618494 electrons x Angstroem Tr[quadrupol] -14385.728411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011191 eV added-field ion interaction -18.590328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57361E+01 rms(broyden)= 0.57359E+01 rms(prec ) = 0.76458E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7207 1.7509 0.6566 0.3541 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.05066329 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399534.07863656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.93234977 PAW double counting = 60814.46862050 -59194.14584990 entropy T*S EENTRO = -0.03109879 eigenvalues EBANDS = -2838.77203788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.82354332 eV energy without entropy = -413.79244453 energy(sigma->0) = -413.81317705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10276 total energy-change (2. order) : 0.3249750E+02 (-0.3836603E+01) number of electron 674.0000015 magnetization 57.9653862 augmentation part 200.1258939 magnetization 43.2690300 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -2.186366 electrons x Angstroem Tr[quadrupol] -14410.991537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.139844 eV added-field ion interaction -65.716499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37739E+01 rms(broyden)= 0.37736E+01 rms(prec ) = 0.51845E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7093 1.9089 0.5869 0.5869 0.3396 0.1243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.79583884 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -400153.71641968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.01289790 PAW double counting = 61550.91504639 -59925.32011631 entropy T*S EENTRO = -0.01426972 eigenvalues EBANDS = -2148.75146992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.32604625 eV energy without entropy = -381.31177653 energy(sigma->0) = -381.32128968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10308 total energy-change (2. order) :-0.1465882E+01 (-0.2006913E+01) number of electron 674.0000016 magnetization 56.4788682 augmentation part 200.4658351 magnetization 40.2570454 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.410574 electrons x Angstroem Tr[quadrupol] -14417.742911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004932 eV added-field ion interaction -14.790774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41526E+01 rms(broyden)= 0.41520E+01 rms(prec ) = 0.53072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6700 2.1467 0.5922 0.4553 0.4553 0.1251 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.85647686 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -400271.80284626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.92504839 PAW double counting = 62153.13153730 -60530.70314221 entropy T*S EENTRO = -0.01307344 eigenvalues EBANDS = -2079.93837467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79192778 eV energy without entropy = -382.77885434 energy(sigma->0) = -382.78756997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9963 total energy-change (2. order) : 0.9416833E+01 (-0.6038404E+00) number of electron 674.0000015 magnetization 55.4984742 augmentation part 200.5929759 magnetization 39.9882582 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.014906 electrons x Angstroem Tr[quadrupol] -14411.818369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.625917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26369E+01 rms(broyden)= 0.26368E+01 rms(prec ) = 0.32570E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6525 2.0451 0.5971 0.5971 0.4710 0.4710 0.1249 0.2613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.02625881 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -400150.53644038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97355912 PAW double counting = 62785.16044755 -61170.01654884 entropy T*S EENTRO = -0.00979341 eigenvalues EBANDS = -2196.72502414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.37509504 eV energy without entropy = -373.36530163 energy(sigma->0) = -373.37183057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) : 0.7778486E+00 (-0.3089145E+00) number of electron 674.0000015 magnetization 54.6393948 augmentation part 200.9635635 magnetization 38.4323351 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.298451 electrons x Angstroem Tr[quadrupol] -14405.940548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002606 eV added-field ion interaction 15.203878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19786E+01 rms(broyden)= 0.19786E+01 rms(prec ) = 0.24840E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6260 2.0630 0.6626 0.6626 0.1249 0.4321 0.4321 0.3807 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.85345380 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -400005.32896983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03904632 PAW double counting = 62457.06762855 -60839.37971920 entropy T*S EENTRO = -0.00101134 eigenvalues EBANDS = -2358.60012098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.59724642 eV energy without entropy = -372.59623508 energy(sigma->0) = -372.59690930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) :-0.1379067E+01 (-0.1535366E+00) number of electron 674.0000015 magnetization 52.6807260 augmentation part 200.9842534 magnetization 37.2395952 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.380414 electrons x Angstroem Tr[quadrupol] -14401.831276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004234 eV added-field ion interaction 18.244291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12995E+01 rms(broyden)= 0.12994E+01 rms(prec ) = 0.13972E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6584 2.1284 0.8902 0.8902 0.5533 0.4277 0.4277 0.1249 0.2719 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.89223923 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399920.25536144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.17419308 PAW double counting = 62465.54647835 -60848.07333048 entropy T*S EENTRO = -0.01348479 eigenvalues EBANDS = -2444.99949333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.97631313 eV energy without entropy = -373.96282834 energy(sigma->0) = -373.97181820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10524 total energy-change (2. order) :-0.7039113E+01 (-0.1682830E+00) number of electron 674.0000015 magnetization 50.3648225 augmentation part 201.0500418 magnetization 35.3229671 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.492463 electrons x Angstroem Tr[quadrupol] -14396.226658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007095 eV added-field ion interaction 20.679422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17543E+01 rms(broyden)= 0.17542E+01 rms(prec ) = 0.21522E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6534 2.0157 0.9670 0.9670 0.6055 0.6055 0.3944 0.3944 0.1249 0.2489 0.2106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.32450858 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399821.34005161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.79022081 PAW double counting = 62628.44128132 -61012.47357964 entropy T*S EENTRO = -0.01462726 eigenvalues EBANDS = -2547.49562472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.01542628 eV energy without entropy = -381.00079901 energy(sigma->0) = -381.01055052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10619 total energy-change (2. order) :-0.3155450E+01 (-0.1681129E+00) number of electron 674.0000015 magnetization 48.0525331 augmentation part 200.5927211 magnetization 32.6886165 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.506163 electrons x Angstroem Tr[quadrupol] -14397.075704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007495 eV added-field ion interaction 13.703750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13249E+01 rms(broyden)= 0.13248E+01 rms(prec ) = 0.16234E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6806 1.6863 1.6863 0.9357 0.7134 0.7134 0.3834 0.3834 0.3911 0.1249 0.2728 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.34843679 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399874.49429766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.00266330 PAW double counting = 62554.85813773 -60936.00790164 entropy T*S EENTRO = -0.01863422 eigenvalues EBANDS = -2491.61172687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.17087632 eV energy without entropy = -384.15224210 energy(sigma->0) = -384.16466491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10930 total energy-change (2. order) :-0.4583129E+01 (-0.1763148E+00) number of electron 674.0000015 magnetization 45.7620754 augmentation part 200.2072841 magnetization 30.7785402 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.440448 electrons x Angstroem Tr[quadrupol] -14398.703407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005675 eV added-field ion interaction 10.610472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93933E+00 rms(broyden)= 0.93929E+00 rms(prec ) = 0.10499E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6999 1.9243 1.9243 0.9711 0.6805 0.6805 0.6622 0.3734 0.3734 0.1249 0.2665 0.2292 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.25697817 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399928.31023177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.66587298 PAW double counting = 62445.08944852 -60823.82176558 entropy T*S EENTRO = -0.00195087 eigenvalues EBANDS = -2438.38480299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.75400530 eV energy without entropy = -388.75205443 energy(sigma->0) = -388.75335501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10357 total energy-change (2. order) :-0.2632675E+01 (-0.7435121E-01) number of electron 674.0000015 magnetization 43.9945454 augmentation part 200.2015911 magnetization 29.5808315 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.556712 electrons x Angstroem Tr[quadrupol] -14398.081021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009067 eV added-field ion interaction 15.072324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67718E+00 rms(broyden)= 0.67717E+00 rms(prec ) = 0.75055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6970 2.0211 2.0211 0.9715 0.6750 0.6750 0.6935 0.4040 0.4040 0.1249 0.3685 0.2555 0.2555 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.71543891 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399915.57595439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.75232730 PAW double counting = 62461.47059334 -60840.73198713 entropy T*S EENTRO = -0.00429926 eigenvalues EBANDS = -2455.76524581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.38668079 eV energy without entropy = -391.38238153 energy(sigma->0) = -391.38524770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10663 total energy-change (2. order) :-0.2781953E+01 (-0.5473989E-01) number of electron 674.0000015 magnetization 41.9434743 augmentation part 200.3121293 magnetization 28.2498954 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.680857 electrons x Angstroem Tr[quadrupol] -14397.339202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013562 eV added-field ion interaction 32.653296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66971E+00 rms(broyden)= 0.66970E+00 rms(prec ) = 0.74953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7043 2.1445 2.1445 0.7184 0.7184 0.8242 0.8242 0.5928 0.3982 0.3982 0.1249 0.2859 0.2694 0.2238 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.29191660 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399877.20383622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.62308036 PAW double counting = 62434.27908036 -60814.05805860 entropy T*S EENTRO = -0.00861768 eigenvalues EBANDS = -2511.84464465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.16863358 eV energy without entropy = -394.16001589 energy(sigma->0) = -394.16576101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11147 total energy-change (2. order) :-0.2491478E+01 (-0.5696067E-01) number of electron 674.0000015 magnetization 39.0961840 augmentation part 200.4287058 magnetization 26.3256672 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.789322 electrons x Angstroem Tr[quadrupol] -14396.215629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018227 eV added-field ion interaction 40.210177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63441E+00 rms(broyden)= 0.63440E+00 rms(prec ) = 0.69599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7153 2.2240 2.2240 1.0076 1.0076 0.7282 0.7282 0.5049 0.5049 0.3820 0.3820 0.1249 0.2642 0.2444 0.2127 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.84413200 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399839.79856899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.84857422 PAW double counting = 62352.23070645 -60731.89113518 entropy T*S EENTRO = -0.01691922 eigenvalues EBANDS = -2557.62934723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.66011171 eV energy without entropy = -396.64319249 energy(sigma->0) = -396.65447197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11681 total energy-change (2. order) :-0.2853164E+01 (-0.8485615E-01) number of electron 674.0000015 magnetization 35.7479739 augmentation part 200.4871638 magnetization 24.1925455 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.908499 electrons x Angstroem Tr[quadrupol] -14395.241866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024146 eV added-field ion interaction 48.992012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63477E+00 rms(broyden)= 0.63476E+00 rms(prec ) = 0.68953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7509 2.3120 2.3120 1.3006 1.3006 0.6876 0.6876 0.6367 0.6367 0.3842 0.3842 0.1249 0.3448 0.2543 0.2543 0.1916 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.62004766 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399806.84208595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.96003684 PAW double counting = 62264.31841860 -60643.71148483 entropy T*S EENTRO = -0.01717109 eigenvalues EBANDS = -2600.59348323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.51327575 eV energy without entropy = -399.49610466 energy(sigma->0) = -399.50755205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11818 total energy-change (2. order) :-0.2983610E+01 (-0.8809624E-01) number of electron 674.0000015 magnetization 30.4888326 augmentation part 200.4061506 magnetization 20.0728221 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.964283 electrons x Angstroem Tr[quadrupol] -14394.333658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027202 eV added-field ion interaction 46.246112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65916E+00 rms(broyden)= 0.65915E+00 rms(prec ) = 0.74318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8468 3.7698 2.2861 1.4835 1.4835 0.6972 0.6972 0.6708 0.6708 0.5344 0.3860 0.3860 0.1249 0.3054 0.2601 0.2448 0.1913 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.87109116 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399792.48296879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.85579046 PAW double counting = 62215.61678468 -60594.83728856 entropy T*S EENTRO = -0.01571223 eigenvalues EBANDS = -2613.25702873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.49688577 eV energy without entropy = -402.48117353 energy(sigma->0) = -402.49164836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12841 total energy-change (2. order) :-0.4152949E+01 (-0.1710422E+00) number of electron 674.0000015 magnetization 25.1835824 augmentation part 200.2236195 magnetization 17.0641756 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.925380 electrons x Angstroem Tr[quadrupol] -14394.309438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025052 eV added-field ion interaction 41.619414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76340E+00 rms(broyden)= 0.76339E+00 rms(prec ) = 0.87688E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8968 4.9602 2.4165 1.5323 1.5323 0.7082 0.7082 0.6779 0.6779 0.5977 0.3832 0.3832 0.1249 0.3267 0.2587 0.2419 0.2246 0.1910 0.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.24654414 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399792.38135296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.86095970 PAW double counting = 62121.54907271 -60500.29471199 entropy T*S EENTRO = -0.02974670 eigenvalues EBANDS = -2610.35304640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.64983525 eV energy without entropy = -406.62008855 energy(sigma->0) = -406.63991969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12615 total energy-change (2. order) :-0.2829018E+01 (-0.1331986E+00) number of electron 674.0000015 magnetization 23.9380278 augmentation part 200.0966452 magnetization 18.2380810 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.861773 electrons x Angstroem Tr[quadrupol] -14396.913406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021726 eV added-field ion interaction 72.184229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67414E+00 rms(broyden)= 0.67413E+00 rms(prec ) = 0.73565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8555 5.0153 2.4282 1.5382 1.5382 0.7088 0.7088 0.6803 0.6803 0.5920 0.3832 0.3832 0.1249 0.3268 0.2590 0.2413 0.2210 0.1907 0.1961 0.0388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.81468460 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399802.67450389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.64044670 PAW double counting = 61994.84931621 -60372.89213010 entropy T*S EENTRO = -0.02625706 eigenvalues EBANDS = -2631.94285615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.47885345 eV energy without entropy = -409.45259639 energy(sigma->0) = -409.47010110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10596 total energy-change (2. order) :-0.7643337E+00 (-0.9276784E-02) number of electron 674.0000015 magnetization 24.7099122 augmentation part 200.0616810 magnetization 19.5970778 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.804401 electrons x Angstroem Tr[quadrupol] -14396.077178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018930 eV added-field ion interaction 45.778376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64220E+00 rms(broyden)= 0.64220E+00 rms(prec ) = 0.69857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8371 4.9962 2.4048 1.5209 1.5209 0.7086 0.7086 0.6771 0.6771 0.6114 0.3716 0.3827 0.3827 0.3370 0.1249 0.2590 0.2468 0.2468 0.1986 0.1906 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.41162791 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399807.88754459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.99271565 PAW double counting = 61966.42354626 -60344.29654946 entropy T*S EENTRO = -0.02238095 eigenvalues EBANDS = -2600.61704819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.24318711 eV energy without entropy = -410.22080616 energy(sigma->0) = -410.23572680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10252 total energy-change (2. order) : 0.4275169E+00 (-0.2380169E-02) number of electron 674.0000015 magnetization 25.4390223 augmentation part 200.0803112 magnetization 19.9216265 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.857193 electrons x Angstroem Tr[quadrupol] -14397.057350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021496 eV added-field ion interaction 74.358119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63794E+00 rms(broyden)= 0.63794E+00 rms(prec ) = 0.69089E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8405 4.9191 2.3943 1.5072 1.5072 1.0651 0.7101 0.7101 0.6807 0.6807 0.5924 0.3806 0.3806 0.1249 0.3329 0.2962 0.2962 0.2601 0.2414 0.2041 0.1913 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.98880471 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399802.93586836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.35350982 PAW double counting = 61978.80824247 -60356.74853414 entropy T*S EENTRO = -0.02623582 eigenvalues EBANDS = -2634.00803510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.81567018 eV energy without entropy = -409.78943436 energy(sigma->0) = -409.80692491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10334 total energy-change (2. order) : 0.2847600E+00 (-0.1484757E-02) number of electron 674.0000015 magnetization 27.9392945 augmentation part 200.0948191 magnetization 22.0113136 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.902432 electrons x Angstroem Tr[quadrupol] -14397.583270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023825 eV added-field ion interaction 91.744949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62515E+00 rms(broyden)= 0.62515E+00 rms(prec ) = 0.67571E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8943 4.8147 2.6162 2.3425 1.4906 1.4906 0.7148 0.7148 0.7002 0.7002 0.5137 0.5137 0.5167 0.3862 0.3862 0.1249 0.3232 0.2566 0.2566 0.2454 0.2022 0.1912 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1445.37330631 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399797.96281358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.60344539 PAW double counting = 61984.93116565 -60362.87355767 entropy T*S EENTRO = -0.02920454 eigenvalues EBANDS = -2656.32569802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.53091022 eV energy without entropy = -409.50170568 energy(sigma->0) = -409.52117538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12404 total energy-change (2. order) : 0.6596192E+00 (-0.8542748E-02) number of electron 674.0000015 magnetization 32.2697240 augmentation part 200.1260956 magnetization 24.9677664 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.920788 electrons x Angstroem Tr[quadrupol] -14395.263921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024804 eV added-field ion interaction 66.138314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70641E+00 rms(broyden)= 0.70640E+00 rms(prec ) = 0.80503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9702 4.9306 4.5660 2.3552 1.4719 1.4719 0.7193 0.7193 0.6934 0.6934 0.6787 0.6787 0.5535 0.3841 0.3841 0.1249 0.3260 0.2654 0.2654 0.2442 0.2215 0.2030 0.1912 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.76569221 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399784.00780878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.33817474 PAW double counting = 62018.45079770 -60396.53126858 entropy T*S EENTRO = -0.03003154 eigenvalues EBANDS = -2644.60929307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.87129106 eV energy without entropy = -408.84125952 energy(sigma->0) = -408.86128054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14115 total energy-change (2. order) : 0.1091163E+01 (-0.1648793E-01) number of electron 674.0000015 magnetization 36.7233319 augmentation part 200.1463574 magnetization 27.2264773 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 1.001077 electrons x Angstroem Tr[quadrupol] -14393.268692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029318 eV added-field ion interaction 56.971193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71892E+00 rms(broyden)= 0.71891E+00 rms(prec ) = 0.81618E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0271 6.3797 4.9894 2.4331 1.4488 1.4488 0.7976 0.7976 0.7122 0.7122 0.6538 0.6538 0.5937 0.3831 0.3831 0.1249 0.3349 0.3078 0.2638 0.2459 0.2459 0.2030 0.1912 0.1732 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.59405721 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399770.15968155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.71791022 PAW double counting = 62064.22052333 -60442.38626477 entropy T*S EENTRO = -0.01182291 eigenvalues EBANDS = -2649.50729624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.78012846 eV energy without entropy = -407.76830555 energy(sigma->0) = -407.77618749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14189 total energy-change (2. order) : 0.5510487E+00 (-0.1634356E-01) number of electron 674.0000015 magnetization 26.9307974 augmentation part 200.1209824 magnetization 16.5189373 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.096194 electrons x Angstroem Tr[quadrupol] -14392.243046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035154 eV added-field ion interaction 55.843068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73937E+00 rms(broyden)= 0.73936E+00 rms(prec ) = 0.76248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9296 6.2157 2.3140 1.8776 1.8776 1.4368 1.4368 0.7118 0.7118 0.8409 0.8409 0.7093 0.5975 0.5975 0.3832 0.3832 0.1249 0.3575 0.3145 0.2597 0.2527 0.2463 0.2026 0.1911 0.1828 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.46009624 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399760.87356199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.64730392 PAW double counting = 62074.21111250 -60452.15758199 entropy T*S EENTRO = 0.00055240 eigenvalues EBANDS = -2658.26944705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.22907972 eV energy without entropy = -407.22963212 energy(sigma->0) = -407.22926385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15448 total energy-change (2. order) :-0.3828499E+01 (-0.6611596E-01) number of electron 674.0000015 magnetization 17.7898761 augmentation part 200.0361203 magnetization 10.4978592 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.818920 electrons x Angstroem Tr[quadrupol] -14395.456195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019619 eV added-field ion interaction 34.387991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52217E+00 rms(broyden)= 0.52215E+00 rms(prec ) = 0.53111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0787 9.1144 2.4591 2.4591 2.2621 1.4242 1.4242 1.0390 1.0390 0.7091 0.7091 0.6436 0.6436 0.5363 0.5363 0.3836 0.3836 0.1249 0.3349 0.3091 0.2586 0.2586 0.2441 0.2025 0.1912 0.1830 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.02055349 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399815.55017323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.53413511 PAW double counting = 62000.64455022 -60378.42813591 entropy T*S EENTRO = -0.02926522 eigenvalues EBANDS = -2582.00168938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.05757866 eV energy without entropy = -411.02831345 energy(sigma->0) = -411.04782359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15977 total energy-change (2. order) :-0.2522448E+01 (-0.7162850E-01) number of electron 674.0000015 magnetization 10.0818233 augmentation part 199.9552497 magnetization 6.7626983 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.554611 electrons x Angstroem Tr[quadrupol] -14400.379025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008999 eV added-field ion interaction 41.491335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64417E+00 rms(broyden)= 0.64414E+00 rms(prec ) = 0.68589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 11.0978 2.6335 2.6335 2.2121 1.4552 1.4552 1.0742 1.0742 0.7091 0.7091 0.6572 0.6572 0.5118 0.5118 0.3837 0.3837 0.1249 0.3262 0.3262 0.2635 0.2635 0.2434 0.2434 0.2025 0.1912 0.1724 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.13451819 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399869.04654281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22374775 PAW double counting = 61921.86770655 -60299.45358748 entropy T*S EENTRO = -0.00789571 eigenvalues EBANDS = -2536.05041940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.58002665 eV energy without entropy = -413.57213094 energy(sigma->0) = -413.57739474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14998 total energy-change (2. order) :-0.8439082E+00 (-0.3083037E-01) number of electron 674.0000015 magnetization 4.1940824 augmentation part 199.9450215 magnetization 2.5919032 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.306985 electrons x Angstroem Tr[quadrupol] -14402.947319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002757 eV added-field ion interaction 26.629736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44850E+00 rms(broyden)= 0.44849E+00 rms(prec ) = 0.47980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 12.8530 2.6152 2.6152 2.1697 1.4835 1.4835 1.0824 1.0824 0.7090 0.7090 0.6473 0.6473 0.5086 0.5086 0.3839 0.3839 0.1249 0.3390 0.3390 0.2885 0.2672 0.2429 0.2429 0.2302 0.2024 0.1912 0.1725 0.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.27916127 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399903.87786879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33347825 PAW double counting = 61881.23074608 -60258.93543417 entropy T*S EENTRO = 0.01366292 eigenvalues EBANDS = -2486.22012667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42393486 eV energy without entropy = -414.43759778 energy(sigma->0) = -414.42848916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13976 total energy-change (2. order) :-0.6653628E+00 (-0.1785583E-01) number of electron 674.0000015 magnetization 2.2236459 augmentation part 199.9630829 magnetization 1.5410109 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.060346 electrons x Angstroem Tr[quadrupol] -14404.398592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction 2.894140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33548E+00 rms(broyden)= 0.33547E+00 rms(prec ) = 0.34707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1583 13.4422 2.5766 2.5766 2.1379 1.5002 1.5002 1.0780 1.0780 0.7089 0.7089 0.6349 0.6349 0.5446 0.5446 0.3843 0.3843 0.3447 0.3447 0.1249 0.3465 0.3095 0.2593 0.2593 0.2432 0.2025 0.1911 0.1847 0.1720 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.54621522 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399928.10939343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62388229 PAW double counting = 61857.61482878 -60235.51621712 entropy T*S EENTRO = 0.00917522 eigenvalues EBANDS = -2438.01023492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08929771 eV energy without entropy = -415.09847292 energy(sigma->0) = -415.09235611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11451 total energy-change (2. order) :-0.4860410E-01 (-0.3213480E-02) number of electron 674.0000015 magnetization 3.3445459 augmentation part 199.9735490 magnetization 3.1433916 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.037909 electrons x Angstroem Tr[quadrupol] -14405.302947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction -1.026330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32664E+00 rms(broyden)= 0.32664E+00 rms(prec ) = 0.34038E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1762 13.7177 2.7230 2.7230 1.9461 1.5977 1.5977 0.9758 0.9758 0.8800 0.8800 0.7114 0.7114 0.6061 0.6061 0.5504 0.5504 0.3835 0.3835 0.1249 0.3334 0.3334 0.2950 0.2580 0.2580 0.2445 0.2025 0.1912 0.1827 0.1722 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62581005 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399937.27960350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55960871 PAW double counting = 61866.44365711 -60244.54992847 entropy T*S EENTRO = 0.00714007 eigenvalues EBANDS = -2424.69703202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13790181 eV energy without entropy = -415.14504187 energy(sigma->0) = -415.14028183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11167 total energy-change (2. order) :-0.3785770E+00 (-0.3341683E-02) number of electron 674.0000015 magnetization 3.4853232 augmentation part 199.9896587 magnetization 3.1474774 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.025690 electrons x Angstroem Tr[quadrupol] -14405.174828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -0.465573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27155E+00 rms(broyden)= 0.27155E+00 rms(prec ) = 0.30788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 16.7483 2.6979 2.6979 2.0539 2.0539 1.4160 1.2375 1.2375 0.8849 0.8849 0.7097 0.7097 0.6210 0.6210 0.5312 0.4773 0.4773 0.3833 0.3833 0.3650 0.1249 0.3094 0.2754 0.2579 0.2579 0.2440 0.2025 0.1912 0.1826 0.1724 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.18658962 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399930.54889464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09033074 PAW double counting = 61931.35364577 -60309.98536223 entropy T*S EENTRO = 0.00703144 eigenvalues EBANDS = -2431.37226572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51647876 eV energy without entropy = -415.52351020 energy(sigma->0) = -415.51882258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12214 total energy-change (2. order) :-0.4842821E+00 (-0.5876312E-02) number of electron 674.0000015 magnetization 1.6094236 augmentation part 200.0321007 magnetization 1.2671433 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.016837 electrons x Angstroem Tr[quadrupol] -14405.387535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.907983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24914E+00 rms(broyden)= 0.24914E+00 rms(prec ) = 0.30328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3285 19.2156 2.4823 2.4823 2.2252 2.2252 1.4102 1.2984 1.2984 0.8553 0.8553 0.7087 0.7087 0.6685 0.6685 0.6146 0.4743 0.4743 0.3832 0.3832 0.3881 0.1249 0.3279 0.3083 0.2590 0.2590 0.2443 0.2529 0.2025 0.1912 0.1826 0.1723 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.74419062 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399922.17982557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.42136331 PAW double counting = 61979.75656293 -60358.96226091 entropy T*S EENTRO = 0.00359437 eigenvalues EBANDS = -2438.53683188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00076088 eV energy without entropy = -416.00435525 energy(sigma->0) = -416.00195900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11250 total energy-change (2. order) :-0.6196713E-01 (-0.2807496E-02) number of electron 674.0000015 magnetization 0.9054172 augmentation part 200.0565228 magnetization 0.9256315 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.107140 electrons x Angstroem Tr[quadrupol] -14405.965119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000336 eV added-field ion interaction -3.540008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18364E+00 rms(broyden)= 0.18363E+00 rms(prec ) = 0.20895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 20.7896 2.3921 2.3921 2.3139 2.3139 1.5300 1.3156 1.3156 0.9225 0.9225 0.7093 0.7093 0.7211 0.7211 0.6109 0.5143 0.4766 0.4766 0.3833 0.3833 0.1249 0.3469 0.3170 0.2889 0.2580 0.2580 0.2445 0.2324 0.2025 0.1912 0.1826 0.1723 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.11183835 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399921.94521854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21369525 PAW double counting = 61963.66208696 -60342.97347569 entropy T*S EENTRO = 0.00483375 eigenvalues EBANDS = -2435.88893434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06272801 eV energy without entropy = -416.06756176 energy(sigma->0) = -416.06433926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10560 total energy-change (2. order) :-0.1656640E+00 (-0.1077859E-02) number of electron 674.0000015 magnetization 0.8401596 augmentation part 200.0663949 magnetization 0.9605417 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.127345 electrons x Angstroem Tr[quadrupol] -14406.035485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000474 eV added-field ion interaction -2.687809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16907E+00 rms(broyden)= 0.16907E+00 rms(prec ) = 0.18614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 21.4950 2.3811 2.3811 2.3431 2.3431 1.6578 1.3234 1.3234 1.0028 1.0028 0.7098 0.7098 0.7156 0.7156 0.5751 0.5751 0.4905 0.4905 0.3833 0.3833 0.1249 0.3435 0.3435 0.3017 0.2580 0.2580 0.2509 0.2434 0.2025 0.1912 0.1723 0.1669 0.1829 0.1796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.96389826 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399918.17382494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.98098500 PAW double counting = 61953.25850047 -60332.55501995 entropy T*S EENTRO = 0.00449958 eigenvalues EBANDS = -2440.45987668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22839201 eV energy without entropy = -416.23289159 energy(sigma->0) = -416.22989187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10410 total energy-change (2. order) :-0.1522099E+00 (-0.5850172E-03) number of electron 674.0000015 magnetization 1.0400712 augmentation part 200.0690857 magnetization 1.1345433 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.106106 electrons x Angstroem Tr[quadrupol] -14405.750339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000329 eV added-field ion interaction -5.088725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13365E+00 rms(broyden)= 0.13365E+00 rms(prec ) = 0.14776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3503 21.7071 2.3917 2.3917 2.3320 2.3320 1.7354 1.3417 1.3417 1.0571 1.0571 0.7101 0.7101 0.7371 0.7371 0.5842 0.5842 0.5753 0.4936 0.4936 0.3833 0.3833 0.3553 0.1249 0.3134 0.2972 0.2581 0.2581 0.2438 0.2461 0.2025 0.1912 0.1826 0.1723 0.1683 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.56312727 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399911.39516437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.77735160 PAW double counting = 61951.71622260 -60331.00244789 entropy T*S EENTRO = 0.00412062 eigenvalues EBANDS = -2444.79625796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38060187 eV energy without entropy = -416.38472249 energy(sigma->0) = -416.38197541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10554 total energy-change (2. order) :-0.1552834E+00 (-0.4652145E-03) number of electron 674.0000015 magnetization 1.0718053 augmentation part 200.0781898 magnetization 1.1084275 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.073170 electrons x Angstroem Tr[quadrupol] -14405.359246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction -4.600707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12193E+00 rms(broyden)= 0.12193E+00 rms(prec ) = 0.13926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3481 21.9052 2.3954 2.3954 2.3689 2.3689 1.9643 1.3304 1.3304 1.0972 1.0972 0.8513 0.8513 0.7096 0.7096 0.6545 0.6545 0.6068 0.4887 0.4887 0.3833 0.3833 0.1249 0.3616 0.3214 0.3121 0.2922 0.2580 0.2580 0.2452 0.2417 0.2025 0.1912 0.1826 0.1723 0.1674 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.05131878 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399900.82745756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56735761 PAW double counting = 61955.54207073 -60334.86210318 entropy T*S EENTRO = 0.00347760 eigenvalues EBANDS = -2455.76299549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53588527 eV energy without entropy = -416.53936286 energy(sigma->0) = -416.53704447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11622 total energy-change (2. order) :-0.1388978E+00 (-0.9388370E-03) number of electron 674.0000015 magnetization 1.1655324 augmentation part 200.1012778 magnetization 1.1656777 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.035727 electrons x Angstroem Tr[quadrupol] -14404.653619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -2.352984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97780E-01 rms(broyden)= 0.97779E-01 rms(prec ) = 0.11250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3462 21.9635 2.4020 2.4020 2.5229 2.5229 2.0987 1.3932 1.3932 1.0847 1.0847 0.9370 0.9370 0.7092 0.7092 0.6672 0.6672 0.5874 0.4933 0.4933 0.4979 0.3833 0.3833 0.1249 0.3511 0.3340 0.3047 0.2786 0.2582 0.2582 0.2447 0.2416 0.2025 0.1912 0.1826 0.1723 0.1674 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.29916065 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399878.59790772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31450748 PAW double counting = 61958.43905735 -60337.82297205 entropy T*S EENTRO = 0.00300483 eigenvalues EBANDS = -2480.06207983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67478303 eV energy without entropy = -416.67778787 energy(sigma->0) = -416.67578465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11287 total energy-change (2. order) :-0.1159470E+00 (-0.6459673E-03) number of electron 674.0000015 magnetization 1.5500217 augmentation part 200.1211080 magnetization 1.4995098 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.004739 electrons x Angstroem Tr[quadrupol] -14403.915567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.312097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74741E-01 rms(broyden)= 0.74740E-01 rms(prec ) = 0.85184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3500 21.8720 2.7771 2.7771 2.4033 2.4033 2.2436 1.4773 1.4773 1.0773 1.0773 1.0290 1.0290 0.7094 0.7094 0.6819 0.6819 0.6282 0.6282 0.5046 0.5046 0.3833 0.3833 0.3977 0.1249 0.3541 0.3111 0.2989 0.2714 0.2583 0.2583 0.2446 0.2403 0.2025 0.1912 0.1826 0.1723 0.1674 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96427818 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399857.37548682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10898807 PAW double counting = 61963.19165088 -60342.63085428 entropy T*S EENTRO = 0.00279658 eigenvalues EBANDS = -2503.80454889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79073004 eV energy without entropy = -416.79352662 energy(sigma->0) = -416.79166223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12692 total energy-change (2. order) :-0.1853247E+00 (-0.1606617E-02) number of electron 674.0000015 magnetization 1.4582639 augmentation part 200.1506024 magnetization 1.2614752 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.097449 electrons x Angstroem Tr[quadrupol] -14402.286891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000278 eV added-field ion interaction 5.255052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50442E-01 rms(broyden)= 0.50439E-01 rms(prec ) = 0.52429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 21.9634 3.6100 2.4099 2.4099 2.5554 1.8787 1.7105 1.7105 1.1984 1.1984 0.9766 0.9766 0.7094 0.7094 0.6822 0.6822 0.7016 0.7016 0.5352 0.4959 0.4959 0.3833 0.3833 0.1249 0.3499 0.3380 0.3229 0.2992 0.2668 0.2582 0.2582 0.2446 0.2406 0.2025 0.1912 0.1826 0.1723 0.1674 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.90695600 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399817.08854818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79669607 PAW double counting = 61974.10113399 -60353.61796985 entropy T*S EENTRO = 0.00261669 eigenvalues EBANDS = -2548.82938572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97605476 eV energy without entropy = -416.97867145 energy(sigma->0) = -416.97692699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11535 total energy-change (2. order) :-0.9272863E-01 (-0.5968134E-03) number of electron 674.0000015 magnetization 0.9971246 augmentation part 200.1671887 magnetization 0.7731996 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.158391 electrons x Angstroem Tr[quadrupol] -14401.240704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000734 eV added-field ion interaction 7.123698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44985E-01 rms(broyden)= 0.44983E-01 rms(prec ) = 0.46533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3848 22.1567 4.8754 2.4190 2.4190 2.6222 2.1679 2.1679 1.3245 1.2544 1.2544 0.9695 0.9695 0.7094 0.7094 0.7743 0.7743 0.6805 0.6805 0.5848 0.4987 0.4987 0.3833 0.3833 0.1249 0.3739 0.3627 0.3173 0.3050 0.2882 0.2584 0.2584 0.2599 0.2447 0.2403 0.2025 0.1912 0.1826 0.1723 0.1674 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.77514613 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399793.23161021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64372115 PAW double counting = 61977.62364074 -60357.17138734 entropy T*S EENTRO = 0.00265481 eigenvalues EBANDS = -2574.46339491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06878339 eV energy without entropy = -417.07143820 energy(sigma->0) = -417.06966833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11850 total energy-change (2. order) :-0.2602178E-01 (-0.7893378E-03) number of electron 674.0000015 magnetization 0.6905981 augmentation part 200.1881045 magnetization 0.5100565 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.227652 electrons x Angstroem Tr[quadrupol] -14399.924943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001516 eV added-field ion interaction 8.201093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37607E-01 rms(broyden)= 0.37605E-01 rms(prec ) = 0.39384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 22.2683 6.2455 2.4200 2.4200 2.6498 2.3568 2.3568 1.3031 1.3031 1.0505 1.0505 0.9373 0.9373 0.7094 0.7094 0.8145 0.6871 0.6871 0.6117 0.6117 0.4979 0.4979 0.3833 0.3833 0.1249 0.3695 0.3480 0.3203 0.3001 0.2747 0.2580 0.2580 0.2490 0.2445 0.2402 0.2025 0.1912 0.1826 0.1723 0.1674 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.85175895 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399765.06241128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55559288 PAW double counting = 61982.09875203 -60361.70403138 entropy T*S EENTRO = 0.00274694 eigenvalues EBANDS = -2603.58965956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09480517 eV energy without entropy = -417.09755211 energy(sigma->0) = -417.09572082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11319 total energy-change (2. order) :-0.4163597E-01 (-0.4729551E-03) number of electron 674.0000015 magnetization 0.3755890 augmentation part 200.1956804 magnetization 0.2393152 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.263554 electrons x Angstroem Tr[quadrupol] -14398.963561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002032 eV added-field ion interaction 6.349062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39233E-01 rms(broyden)= 0.39232E-01 rms(prec ) = 0.42052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4298 22.4619 7.2214 2.4206 2.4206 2.5390 2.4897 2.4897 1.3455 1.3455 1.1431 1.1431 0.9379 0.9379 0.7094 0.7094 0.7625 0.6793 0.6793 0.6879 0.6879 0.4961 0.4961 0.3833 0.3833 0.4312 0.1249 0.3568 0.3568 0.3136 0.2977 0.2737 0.2582 0.2582 0.2447 0.2447 0.2403 0.2025 0.1912 0.1826 0.1723 0.1674 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.99921197 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399747.74017428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48436052 PAW double counting = 61989.27528379 -60368.94059135 entropy T*S EENTRO = 0.00229389 eigenvalues EBANDS = -2618.96927194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13644114 eV energy without entropy = -417.13873503 energy(sigma->0) = -417.13720577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11317 total energy-change (2. order) :-0.6164925E-01 (-0.3904600E-03) number of electron 674.0000015 magnetization 0.0478817 augmentation part 200.1935438 magnetization -0.0193915 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.269609 electrons x Angstroem Tr[quadrupol] -14399.083399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002127 eV added-field ion interaction 18.561062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32588E-01 rms(broyden)= 0.32588E-01 rms(prec ) = 0.36394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4426 22.8139 7.9116 2.4204 2.4204 2.5452 2.5452 2.3775 1.3370 1.3370 1.2480 1.2480 0.9545 0.9545 0.7094 0.7094 0.8724 0.8724 0.6668 0.6668 0.6299 0.6299 0.4989 0.4989 0.3833 0.3833 0.1249 0.3794 0.3595 0.3182 0.3182 0.3000 0.2718 0.2582 0.2582 0.2442 0.2439 0.2401 0.2025 0.1912 0.1826 0.1723 0.1674 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.21111720 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399738.88590166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42003486 PAW double counting = 61993.16287375 -60372.83846662 entropy T*S EENTRO = 0.00218437 eigenvalues EBANDS = -2640.02237855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19809039 eV energy without entropy = -417.20027477 energy(sigma->0) = -417.19881852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11060 total energy-change (2. order) :-0.5603548E-01 (-0.2306721E-03) number of electron 674.0000015 magnetization -0.1529864 augmentation part 200.1870427 magnetization -0.1440714 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.260547 electrons x Angstroem Tr[quadrupol] -14399.222465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001986 eV added-field ion interaction 23.378809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23567E-01 rms(broyden)= 0.23566E-01 rms(prec ) = 0.25298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 22.9571 8.5595 2.4189 2.4189 2.5727 2.5727 1.9450 1.9450 1.6887 1.2849 1.2849 0.9530 0.9530 0.9526 0.9526 0.7094 0.7094 0.6726 0.6726 0.6269 0.6269 0.4996 0.4996 0.5002 0.3833 0.3833 0.1249 0.3606 0.3581 0.3210 0.3098 0.2959 0.2715 0.2582 0.2582 0.2441 0.2434 0.2401 0.2025 0.1912 0.1826 0.1723 0.1674 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.02900487 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399737.19886985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37263907 PAW double counting = 61993.08179893 -60372.73591784 entropy T*S EENTRO = 0.00216281 eigenvalues EBANDS = -2646.55739011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25412588 eV energy without entropy = -417.25628869 energy(sigma->0) = -417.25484681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11266 total energy-change (2. order) :-0.5119353E-01 (-0.1866383E-03) number of electron 674.0000015 magnetization -0.1333763 augmentation part 200.1809409 magnetization -0.0767765 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.265421 electrons x Angstroem Tr[quadrupol] -14398.726842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002061 eV added-field ion interaction 15.105085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23825E-01 rms(broyden)= 0.23824E-01 rms(prec ) = 0.28773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 23.0035 7.3727 2.3674 2.3674 2.6283 2.1622 2.1622 1.9798 1.2207 1.2207 0.8940 0.8940 0.6932 0.6932 0.7095 0.7095 0.6060 0.6060 0.5356 0.5356 0.4886 0.3802 0.3802 0.1383 0.3583 0.1651 0.1721 0.1674 0.1843 0.1959 0.2060 0.3040 0.3040 0.3027 0.2630 0.2630 0.2709 0.2402 0.2439 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.75520639 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399736.50792238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32844238 PAW double counting = 61992.96332734 -60372.60080313 entropy T*S EENTRO = 0.00208846 eigenvalues EBANDS = -2638.99810472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30531941 eV energy without entropy = -417.30740787 energy(sigma->0) = -417.30601556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11173 total energy-change (2. order) :-0.1176646E-01 (-0.1339602E-03) number of electron 674.0000015 magnetization 0.0055291 augmentation part 200.1696638 magnetization 0.0645635 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.240621 electrons x Angstroem Tr[quadrupol] -14398.695853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001694 eV added-field ion interaction 10.104122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14195E-01 rms(broyden)= 0.14193E-01 rms(prec ) = 0.15336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4800 22.8300 8.6310 2.3794 2.3794 2.7576 2.3192 2.3192 1.5552 1.3197 1.3197 0.8805 0.8805 0.7411 0.7411 0.8206 0.8206 0.5328 0.5328 0.5909 0.5909 0.5391 0.4455 0.1391 0.3753 0.3702 0.3509 0.1651 0.1674 0.1723 0.1842 0.1958 0.2060 0.3095 0.3004 0.2945 0.2630 0.2630 0.2703 0.2403 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.75461021 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399743.11104867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35061523 PAW double counting = 61985.21508200 -60364.77196554 entropy T*S EENTRO = 0.00232293 eigenvalues EBANDS = -2627.50914827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31708587 eV energy without entropy = -417.31940880 energy(sigma->0) = -417.31786018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.3493932E-01 (-0.9180991E-04) number of electron 674.0000015 magnetization 0.0012115 augmentation part 200.1651674 magnetization 0.0245118 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.233325 electrons x Angstroem Tr[quadrupol] -14398.521713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001593 eV added-field ion interaction 8.405461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12553E-01 rms(broyden)= 0.12552E-01 rms(prec ) = 0.16590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4842 22.9075 9.4834 2.8252 2.3717 2.3717 2.3462 2.3462 1.4386 1.4386 1.3297 1.1494 0.8727 0.8727 0.7429 0.7429 0.6771 0.6771 0.5207 0.5207 0.5503 0.5503 0.4959 0.3862 0.3862 0.3601 0.1397 0.3140 0.3140 0.1651 0.1674 0.1722 0.1844 0.1956 0.2059 0.3006 0.2893 0.2713 0.2625 0.2625 0.2405 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.05604983 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399742.30811188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32153600 PAW double counting = 61985.66405862 -60365.21017632 entropy T*S EENTRO = 0.00219687 eigenvalues EBANDS = -2626.63002455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35202518 eV energy without entropy = -417.35422205 energy(sigma->0) = -417.35275747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10639 total energy-change (2. order) :-0.3348812E-01 (-0.3652933E-04) number of electron 674.0000015 magnetization -0.0410124 augmentation part 200.1643977 magnetization -0.0271598 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.226714 electrons x Angstroem Tr[quadrupol] -14398.436071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001504 eV added-field ion interaction 7.490860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17646E-01 rms(broyden)= 0.17646E-01 rms(prec ) = 0.25435E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4891 23.0432 10.1020 2.8705 2.3744 2.3744 2.3740 2.3740 1.5933 1.4516 1.4516 1.0853 0.8760 0.8760 0.7401 0.7401 0.6001 0.6001 0.6495 0.6495 0.5661 0.5661 0.5614 0.4463 0.3984 0.1351 0.3677 0.3520 0.1651 0.1674 0.1722 0.1843 0.1945 0.2052 0.3248 0.3047 0.2973 0.2608 0.2608 0.2746 0.2708 0.2402 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.14153831 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399741.71476927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28855099 PAW double counting = 61984.63173780 -60364.17356078 entropy T*S EENTRO = 0.00224624 eigenvalues EBANDS = -2626.31370286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38551331 eV energy without entropy = -417.38775954 energy(sigma->0) = -417.38626205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10349 total energy-change (2. order) :-0.2954071E-01 (-0.2193364E-04) number of electron 674.0000015 magnetization -0.0525895 augmentation part 200.1657708 magnetization -0.0363682 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.223832 electrons x Angstroem Tr[quadrupol] -14398.805307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001466 eV added-field ion interaction 15.409587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15456E-01 rms(broyden)= 0.15456E-01 rms(prec ) = 0.21773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4946 23.0635 10.6911 2.9374 2.3725 2.3725 2.4510 2.4510 1.5030 1.5030 1.5197 1.2318 0.8782 0.8782 0.7778 0.7778 0.7001 0.7001 0.6373 0.6373 0.6212 0.5497 0.5497 0.5048 0.4357 0.1337 0.3792 0.3729 0.3502 0.1651 0.1675 0.1722 0.1843 0.1945 0.2052 0.3136 0.3036 0.2962 0.2717 0.2625 0.2625 0.2570 0.2403 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.06030276 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399741.50113898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25713466 PAW double counting = 61983.32766860 -60362.87128609 entropy T*S EENTRO = 0.00228211 eigenvalues EBANDS = -2634.44246332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41505402 eV energy without entropy = -417.41733613 energy(sigma->0) = -417.41581472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10561 total energy-change (2. order) :-0.2196248E-01 (-0.2210269E-04) number of electron 674.0000015 magnetization -0.0494494 augmentation part 200.1663871 magnetization -0.0348865 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.214345 electrons x Angstroem Tr[quadrupol] -14398.981241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001344 eV added-field ion interaction 17.954042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12552E-01 rms(broyden)= 0.12551E-01 rms(prec ) = 0.17288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 17.1866 8.1637 2.5146 2.5146 2.6949 2.1930 2.1930 1.7939 1.3154 1.0030 1.0030 0.7394 0.7394 0.7383 0.7383 0.7412 0.6951 0.5671 0.5129 0.5129 0.4815 0.1016 0.3929 0.3929 0.3621 0.3204 0.3204 0.1723 0.1652 0.1672 0.1853 0.2020 0.2153 0.2985 0.2932 0.2720 0.2529 0.2502 0.2410 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.60487971 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399742.44054003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23584716 PAW double counting = 61982.50761770 -60362.05637544 entropy T*S EENTRO = 0.00233983 eigenvalues EBANDS = -2636.04323168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43701649 eV energy without entropy = -417.43935632 energy(sigma->0) = -417.43779644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9259 total energy-change (2. order) :-0.5553965E-03 (-0.6692517E-05) number of electron 674.0000015 magnetization -0.0667834 augmentation part 200.1652767 magnetization -0.0507786 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.207067 electrons x Angstroem Tr[quadrupol] -14399.154884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001254 eV added-field ion interaction 19.197859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76583E-02 rms(broyden)= 0.76580E-02 rms(prec ) = 0.10579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 17.3870 8.2644 2.5139 2.5139 2.7425 2.2727 2.2727 2.1212 1.3649 1.0233 1.0233 0.7346 0.7346 0.7249 0.7249 0.7282 0.7027 0.6190 0.5085 0.5085 0.4917 0.4917 0.0993 0.3885 0.3885 0.3595 0.1722 0.1651 0.1674 0.1846 0.2017 0.2159 0.3117 0.3117 0.2984 0.2882 0.2715 0.2530 0.2495 0.2408 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.84878679 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399744.54445394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24136124 PAW double counting = 61983.25426104 -60362.80934430 entropy T*S EENTRO = 0.00234704 eigenvalues EBANDS = -2635.18297600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43757189 eV energy without entropy = -417.43991893 energy(sigma->0) = -417.43835424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9155 total energy-change (2. order) :-0.4225790E-02 (-0.6968529E-05) number of electron 674.0000015 magnetization -0.0467253 augmentation part 200.1652748 magnetization -0.0288015 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.201775 electrons x Angstroem Tr[quadrupol] -14398.912306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001191 eV added-field ion interaction 12.687033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42333E-02 rms(broyden)= 0.42328E-02 rms(prec ) = 0.46368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 17.3618 8.5006 2.5530 2.5530 2.6545 2.4205 2.4205 2.3395 1.3844 1.0704 1.0704 0.7426 0.7426 0.7759 0.7759 0.7652 0.7652 0.6923 0.5249 0.5249 0.5512 0.4715 0.0918 0.4212 0.4008 0.3647 0.3396 0.1722 0.1651 0.1674 0.1846 0.2016 0.2144 0.3146 0.3012 0.2961 0.2769 0.2716 0.2530 0.2472 0.2408 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.33802381 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399746.07755515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23948110 PAW double counting = 61982.93659957 -60362.49567326 entropy T*S EENTRO = 0.00232102 eigenvalues EBANDS = -2627.13744102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44179768 eV energy without entropy = -417.44411870 energy(sigma->0) = -417.44257135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8912 total energy-change (2. order) :-0.2410282E-02 (-0.7359102E-05) number of electron 674.0000015 magnetization -0.0099456 augmentation part 200.1651077 magnetization 0.0051785 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.193065 electrons x Angstroem Tr[quadrupol] -14398.849444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001090 eV added-field ion interaction 9.259199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30171E-02 rms(broyden)= 0.30168E-02 rms(prec ) = 0.31717E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 17.3750 9.3191 2.4589 2.4589 2.8559 2.8559 2.3193 2.3193 1.4033 1.1804 1.0571 1.0571 0.7740 0.7740 0.7750 0.7750 0.7865 0.6909 0.5530 0.5530 0.5515 0.4967 0.0921 0.4487 0.4068 0.3767 0.3647 0.1722 0.1674 0.1651 0.1848 0.2013 0.3274 0.3176 0.2144 0.3001 0.2946 0.2704 0.2734 0.2528 0.2471 0.2409 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.91029083 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399747.97965507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23927728 PAW double counting = 61982.68121163 -60362.24238950 entropy T*S EENTRO = 0.00235675 eigenvalues EBANDS = -2621.80774613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44420796 eV energy without entropy = -417.44656471 energy(sigma->0) = -417.44499354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8146 total energy-change (2. order) :-0.1272370E-02 (-0.4354106E-05) number of electron 674.0000015 magnetization 0.0040803 augmentation part 200.1649007 magnetization 0.0107981 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.188762 electrons x Angstroem Tr[quadrupol] -14398.804711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001042 eV added-field ion interaction 7.363261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20862E-02 rms(broyden)= 0.20859E-02 rms(prec ) = 0.22204E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 17.5724 10.0347 3.2465 2.4226 2.4226 2.7060 2.3398 2.3398 1.4164 1.4164 1.0740 1.0740 0.8032 0.8032 0.8005 0.8005 0.7915 0.6872 0.5537 0.5537 0.5668 0.5184 0.0889 0.4385 0.4046 0.3881 0.3688 0.3559 0.1720 0.1651 0.1674 0.1846 0.2012 0.2139 0.3190 0.3161 0.2998 0.2945 0.2700 0.2722 0.2527 0.2463 0.2411 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.01440013 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399748.96049304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23978451 PAW double counting = 61982.30852168 -60361.86705838 entropy T*S EENTRO = 0.00234108 eigenvalues EBANDS = -2618.93542256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44548033 eV energy without entropy = -417.44782141 energy(sigma->0) = -417.44626069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7230 total energy-change (2. order) :-0.7019017E-03 (-0.1942811E-05) number of electron 674.0000015 magnetization -0.0024683 augmentation part 200.1648748 magnetization -0.0010126 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.187139 electrons x Angstroem Tr[quadrupol] -14398.760552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001025 eV added-field ion interaction 6.183257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11949E-02 rms(broyden)= 0.11945E-02 rms(prec ) = 0.14768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 13.9792 7.9329 3.1525 2.2868 2.2868 2.6280 2.2191 2.0525 1.1341 1.1341 1.0077 1.0077 0.7958 0.7958 0.7408 0.5999 0.5999 0.5920 0.5920 0.5892 0.5118 0.0774 0.4060 0.3658 0.3658 0.1650 0.1671 0.1725 0.1841 0.3439 0.3150 0.3062 0.2935 0.2380 0.2457 0.2457 0.2423 0.2640 0.2727 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.83441415 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399749.30367064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24005763 PAW double counting = 61981.95135975 -60361.50678489 entropy T*S EENTRO = 0.00232173 eigenvalues EBANDS = -2617.41632622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44618223 eV energy without entropy = -417.44850397 energy(sigma->0) = -417.44695614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7003 total energy-change (2. order) :-0.6519485E-03 (-0.1494030E-05) number of electron 674.0000015 magnetization -0.0087456 augmentation part 200.1650508 magnetization -0.0070033 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.185407 electrons x Angstroem Tr[quadrupol] -14399.058728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001006 eV added-field ion interaction 11.657864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10902E-02 rms(broyden)= 0.10899E-02 rms(prec ) = 0.14057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3020 13.9900 8.6191 3.2560 2.3112 2.3112 2.6557 2.1845 2.1845 1.1713 1.1713 1.1065 1.1065 0.7914 0.7914 0.7892 0.6474 0.6474 0.6373 0.5733 0.5733 0.5428 0.0770 0.4325 0.3897 0.3685 0.3547 0.1650 0.1671 0.1725 0.1839 0.3272 0.3137 0.2373 0.2415 0.2455 0.2455 0.2986 0.2935 0.2630 0.2705 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.30904035 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399749.68081814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24006135 PAW double counting = 61981.89144126 -60361.44659939 entropy T*S EENTRO = 0.00233054 eigenvalues EBANDS = -2622.51473641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44683418 eV energy without entropy = -417.44916473 energy(sigma->0) = -417.44761103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6744 total energy-change (2. order) :-0.5692166E-03 (-0.9349411E-06) number of electron 674.0000015 magnetization -0.0069912 augmentation part 200.1651508 magnetization -0.0046295 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.183812 electrons x Angstroem Tr[quadrupol] -14399.182647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000988 eV added-field ion interaction 13.751289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10071E-02 rms(broyden)= 0.10068E-02 rms(prec ) = 0.12242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3115 14.2661 8.6146 3.4117 2.2826 2.2826 2.6667 2.2368 2.2368 1.9538 1.0837 1.0837 1.0416 0.7957 0.7957 0.8723 0.7177 0.6678 0.6678 0.5942 0.5362 0.5362 0.0769 0.4841 0.4109 0.1726 0.1650 0.1671 0.1842 0.3825 0.3685 0.3517 0.3113 0.3132 0.2378 0.2409 0.2449 0.2449 0.2935 0.2829 0.2632 0.2724 0.2724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.40248273 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399749.97709941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24024756 PAW double counting = 61982.02017956 -60361.57634283 entropy T*S EENTRO = 0.00233303 eigenvalues EBANDS = -2624.31165029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44740340 eV energy without entropy = -417.44973643 energy(sigma->0) = -417.44818108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5199 total energy-change (2. order) :-0.3270815E-03 (-0.6012983E-06) number of electron 674.0000015 magnetization -0.0027445 augmentation part 200.1652117 magnetization -0.0008704 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.182989 electrons x Angstroem Tr[quadrupol] -14399.217932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000980 eV added-field ion interaction 14.235699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63586E-03 rms(broyden)= 0.63536E-03 rms(prec ) = 0.76204E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3087 14.2631 8.7066 3.4814 2.3067 2.3067 2.7220 2.5009 2.1910 2.1129 1.0802 1.0802 1.0154 1.0154 0.8028 0.8028 0.7577 0.6301 0.6301 0.5592 0.5592 0.6024 0.0747 0.5389 0.4360 0.3892 0.1650 0.1669 0.1724 0.1842 0.3691 0.3593 0.3389 0.3171 0.3015 0.2937 0.2645 0.2645 0.2718 0.2690 0.2382 0.2391 0.2475 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.88690139 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399750.17173726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24031810 PAW double counting = 61982.05700503 -60361.61331884 entropy T*S EENTRO = 0.00232862 eigenvalues EBANDS = -2624.60167377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44773048 eV energy without entropy = -417.45005910 energy(sigma->0) = -417.44850669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4808 total energy-change (2. order) :-0.1555524E-03 (-0.2938976E-06) number of electron 674.0000015 magnetization -0.0009323 augmentation part 200.1651403 magnetization -0.0001638 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.182607 electrons x Angstroem Tr[quadrupol] -14399.222414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000976 eV added-field ion interaction 14.205914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33585E-03 rms(broyden)= 0.33492E-03 rms(prec ) = 0.41916E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3026 14.1996 8.7461 3.7483 2.3210 2.3210 2.6041 2.6041 2.3858 2.0200 1.0877 1.0877 1.1146 1.0819 0.8058 0.8058 0.7632 0.6157 0.6157 0.5893 0.5893 0.5998 0.5246 0.5246 0.0742 0.4350 0.3853 0.3694 0.1841 0.1725 0.1671 0.1650 0.3483 0.3192 0.3068 0.2987 0.2933 0.2653 0.2653 0.2378 0.2390 0.2480 0.2453 0.2690 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.85712087 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399750.30904849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24062153 PAW double counting = 61982.09077485 -60361.64685461 entropy T*S EENTRO = 0.00233056 eigenvalues EBANDS = -2624.43527699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44788603 eV energy without entropy = -417.45021659 energy(sigma->0) = -417.44866288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3940 total energy-change (2. order) :-0.8560212E-04 (-0.1309349E-06) number of electron 674.0000015 magnetization -0.0022953 augmentation part 200.1650468 magnetization -0.0019206 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.182331 electrons x Angstroem Tr[quadrupol] -14399.199281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000973 eV added-field ion interaction 13.640448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19562E-03 rms(broyden)= 0.19402E-03 rms(prec ) = 0.22170E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1474 10.5483 5.0927 3.8647 2.5606 2.5606 1.5799 1.5799 1.9191 1.6813 1.1189 1.0331 1.0331 0.7542 0.7542 0.8721 0.8721 0.6510 0.6383 0.6383 0.0655 0.5737 0.4606 0.1649 0.1669 0.1829 0.4042 0.4042 0.3826 0.3618 0.3180 0.3118 0.2311 0.2965 0.2393 0.2456 0.2499 0.2669 0.2703 0.2739 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.29165720 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399750.44596291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24095215 PAW double counting = 61982.12194199 -60361.67805497 entropy T*S EENTRO = 0.00232745 eigenvalues EBANDS = -2623.73327880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44797163 eV energy without entropy = -417.45029908 energy(sigma->0) = -417.44874745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3342 total energy-change (2. order) :-0.4833002E-04 (-0.7148512E-07) number of electron 674.0000015 magnetization -0.0004280 augmentation part 200.1650396 magnetization 0.0002519 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.182039 electrons x Angstroem Tr[quadrupol] -14399.203161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000969 eV added-field ion interaction 13.618591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19178E-03 rms(broyden)= 0.19017E-03 rms(prec ) = 0.21341E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1449 10.5454 5.1007 4.0403 2.6150 2.6150 1.6139 1.6139 1.9053 1.7915 1.2553 1.0163 1.0163 0.7618 0.7618 0.9136 0.8818 0.6849 0.6849 0.5897 0.5749 0.0659 0.4925 0.4077 0.4077 0.3999 0.1830 0.1649 0.1668 0.3618 0.3406 0.3189 0.3113 0.2309 0.2966 0.2392 0.2455 0.2494 0.2604 0.2749 0.2691 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.26980337 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399750.54774761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24104613 PAW double counting = 61982.10342584 -60361.65967887 entropy T*S EENTRO = 0.00232879 eigenvalues EBANDS = -2623.60964386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44801996 eV energy without entropy = -417.45034875 energy(sigma->0) = -417.44879623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) :-0.3129063E-04 (-0.6966965E-07) number of electron 674.0000015 magnetization -0.0013584 augmentation part 200.1650244 magnetization -0.0010480 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.181879 electrons x Angstroem Tr[quadrupol] -14399.178347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000968 eV added-field ion interaction 13.063973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14682E-03 rms(broyden)= 0.14471E-03 rms(prec ) = 0.17866E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1534 10.6759 4.8916 4.2238 2.6845 2.6845 1.7332 1.7332 2.0530 1.9561 1.2585 1.1322 1.0019 1.0019 0.7691 0.7691 0.8862 0.8050 0.6696 0.6023 0.5596 0.5596 0.0659 0.4376 0.4063 0.4063 0.1826 0.1649 0.1668 0.3602 0.3672 0.2198 0.3183 0.3138 0.2968 0.2912 0.2375 0.2503 0.2503 0.2458 0.2664 0.2746 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.71518755 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399750.63247599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24123010 PAW double counting = 61982.09636539 -60361.65261818 entropy T*S EENTRO = 0.00232869 eigenvalues EBANDS = -2622.97051507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44805125 eV energy without entropy = -417.45037994 energy(sigma->0) = -417.44882748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3148 total energy-change (2. order) :-0.4866316E-04 (-0.4756307E-07) number of electron 674.0000015 magnetization 0.0000797 augmentation part 200.1650338 magnetization 0.0005278 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.181765 electrons x Angstroem Tr[quadrupol] -14399.178904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000967 eV added-field ion interaction 13.055797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14539E-03 rms(broyden)= 0.14326E-03 rms(prec ) = 0.16768E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1629 10.6216 5.5339 4.1675 2.7897 2.7897 2.1824 1.6052 1.6052 1.9309 1.5843 1.1824 0.9739 0.9739 0.7769 0.7769 0.8782 0.8206 0.8206 0.6902 0.0636 0.5761 0.5365 0.5365 0.4144 0.4144 0.3882 0.3622 0.1648 0.1667 0.1813 0.1904 0.3187 0.3187 0.3059 0.2960 0.2362 0.2448 0.2448 0.2526 0.2795 0.2655 0.2719 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.70701244 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399750.65793380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24117685 PAW double counting = 61982.05480674 -60361.61104126 entropy T*S EENTRO = 0.00233075 eigenvalues EBANDS = -2622.93689787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44809992 eV energy without entropy = -417.45043066 energy(sigma->0) = -417.44887683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3053 total energy-change (2. order) :-0.2252318E-04 (-0.3938135E-07) number of electron 674.0000015 magnetization -0.0000353 augmentation part 200.1650147 magnetization 0.0000850 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.181739 electrons x Angstroem Tr[quadrupol] -14399.151397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000966 eV added-field ion interaction 12.511673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92890E-04 rms(broyden)= 0.89519E-04 rms(prec ) = 0.11536E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1634 10.6593 5.7782 4.1946 2.8106 2.8106 2.2989 1.6313 1.6313 1.9024 1.7659 1.1847 0.9919 0.9919 0.7635 0.7635 0.8629 0.8629 0.8471 0.6648 0.6255 0.0609 0.5356 0.5356 0.4620 0.4139 0.4139 0.3826 0.3618 0.1666 0.1648 0.1815 0.1919 0.3185 0.3107 0.3010 0.2957 0.2361 0.2445 0.2445 0.2517 0.2630 0.2659 0.2714 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.16288858 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399750.67862641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24125117 PAW double counting = 61982.04959473 -60361.60579972 entropy T*S EENTRO = 0.00232864 eigenvalues EBANDS = -2622.37220568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44812244 eV energy without entropy = -417.45045108 energy(sigma->0) = -417.44889865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2431 total energy-change (2. order) :-0.7649302E-05 (-0.9717091E-08) number of electron 674.0000015 magnetization -0.0000353 augmentation part 200.1650147 magnetization 0.0000850 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.181668 electrons x Angstroem Tr[quadrupol] -14399.152391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000966 eV added-field ion interaction 12.506794 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.15801080 Ewald energy TEWEN = 349911.80181294 -Hartree energ DENC = -399750.70622218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24129909 PAW double counting = 61982.03561306 -60361.59183456 entropy T*S EENTRO = 0.00233039 eigenvalues EBANDS = -2622.33977294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44813009 eV energy without entropy = -417.45046048 energy(sigma->0) = -417.44890689 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9966 2 -73.9954 3 -73.9976 4 -73.9933 5 -73.9905 6 -73.9756 7 -73.9936 8 -73.9904 9 -73.9771 10 -73.9911 11 -73.9938 12 -73.9926 13 -73.9765 14 -73.9905 15 -73.9906 16 -73.9744 17 -74.5056 18 -74.4982 19 -74.5068 20 -74.4913 21 -74.5039 22 -74.4921 23 -74.4997 24 -74.4703 25 -74.5043 26 -74.5072 27 -74.4927 28 -74.4766 29 -74.5191 30 -74.5140 31 -74.4725 32 -74.5148 33 -74.4770 34 -74.4696 35 -74.4904 36 -74.4801 37 -74.4771 38 -74.4827 39 -74.4833 40 -74.4769 41 -74.4773 42 -74.4861 43 -74.4833 44 -74.4824 45 -74.4804 46 -74.4865 47 -74.4823 48 -74.4745 49 -74.0168 50 -73.9505 51 -74.2878 52 -73.9584 53 -73.9524 54 -73.9730 55 -73.9472 56 -73.9884 57 -73.9521 58 -73.9528 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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) -37.67005 E6 (eV) : -19.9029 E8 (eV) : -17.7672 % E8 : 47.17 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385509.18701384748.80264************ -197.41674 338.73284 153.39905 Hartree395659.42321395065.67365************ -74.66135 225.70592 184.09086 E(xc) -2991.35824 -2992.09800 -3010.79918 -0.50156 0.42350 -0.19520 Local ************************799143.78833 244.59102 -557.10464 -347.81478 n-local 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-.169E+01 -.215E-04 -.223E-03 0.739E-03 ----------------------------------------------------------------------------------------------- -.141E+02 0.301E+01 0.326E+02 0.227E-12 0.199E-12 0.909E-11 0.141E+02 -.301E+01 -.325E+02 -.354E-03 -.668E-03 -.103E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08750 6.40146 29.04709 -0.007507 0.007314 -0.160150 9.70170 8.80170 29.04708 -0.001313 -0.004312 -0.162630 8.31594 6.40143 29.04723 0.005230 0.007578 -0.158779 6.93000 8.80176 29.04663 -0.002826 0.004378 -0.189835 12.47308 4.00083 29.04677 -0.007095 -0.002646 -0.147993 11.08690 1.60024 29.04630 -0.016053 -0.002626 -0.187627 9.70166 4.00098 29.04657 -0.001764 -0.002776 -0.186985 2.77212 1.60041 29.04679 -0.008145 0.002275 -0.152133 15.24517 8.80236 29.04661 -0.002964 0.017599 -0.181733 13.85926 6.40187 29.04691 -0.004742 0.011187 -0.148869 12.47347 8.80182 29.04653 0.000649 0.004795 -0.183841 5.54421 6.40174 29.04716 0.000324 0.010646 -0.149412 8.31639 1.60033 29.04643 0.012761 -0.004276 -0.187448 6.93038 4.00091 29.04711 0.006868 0.000079 -0.150616 5.54451 1.60037 29.04689 0.004993 -0.003612 -0.149860 4.15831 4.00103 29.04633 -0.004079 0.002128 -0.167469 12.47315 7.20080 2.26816 -0.001834 -0.022213 0.107659 11.08784 4.80139 2.26801 0.014328 0.002316 0.100816 9.70170 7.20121 2.26929 0.003145 -0.007932 0.149443 2.77366 4.79983 2.27093 0.035609 -0.034438 0.205797 5.54360 0.00014 2.26800 -0.013913 -0.005606 0.103292 4.15764 2.40207 2.27040 -0.016050 0.032185 0.189531 2.77283 0.00026 2.26779 0.016026 0.001488 0.092192 1.38860 2.40171 2.26939 0.072843 0.033851 0.154638 8.31597 4.80157 2.26794 0.005084 0.006840 0.093146 6.93039 7.20129 2.26800 0.009773 -0.003572 0.100615 5.54250 4.80011 2.27023 -0.039194 -0.026510 0.168666 4.15816 7.19937 2.26891 -0.001377 -0.064912 0.125864 9.70212 2.39974 2.26793 0.019439 -0.019368 0.100590 8.31634 0.00062 2.26806 0.010619 0.005826 0.099900 6.92833 2.40128 2.26868 -0.052892 0.018668 0.119493 11.08725 0.00064 2.26786 0.004687 0.009914 0.087721 5.53446 3.19840 4.53457 0.007676 0.001827 0.049823 4.16038 5.58838 4.54062 0.003398 0.004703 0.056317 2.78544 3.20209 4.54821 -0.003430 -0.002548 0.052808 12.47413 5.59692 4.52256 0.000066 -0.002405 0.062974 6.93611 0.79658 4.51625 -0.000315 0.004997 0.057259 11.09198 7.99633 4.52039 0.006059 0.006688 0.050545 4.15965 0.79137 4.52004 0.000738 0.005550 0.063084 13.86453 7.99721 4.51550 0.001881 0.001033 0.056322 9.70329 5.59337 4.52389 0.000207 -0.009174 0.049880 8.32235 3.18940 4.51038 -0.007289 0.001150 0.058970 6.93439 5.60007 4.51694 -0.001703 -0.007061 0.061367 11.09250 3.19325 4.51594 -0.002744 -0.001629 0.060516 8.31633 7.99611 4.52189 -0.008646 0.005435 0.050671 1.38637 0.79753 4.51540 -0.000999 0.001908 0.055255 5.54257 8.00003 4.51344 -0.002248 -0.001195 0.056507 9.70424 0.79474 4.52682 0.001707 0.003757 0.047695 6.95813 3.98644 6.78304 -0.009402 0.005244 -0.010015 5.55727 1.56527 6.81260 -0.006394 0.015141 -0.000971 4.16076 3.98132 6.88139 0.004757 -0.002689 -0.104326 8.32371 1.58494 6.83300 -0.000678 0.003818 -0.010287 5.55982 6.40844 6.81139 -0.007608 -0.020102 0.005820 15.24905 8.79120 6.82622 0.003004 0.005908 -0.019166 13.85196 6.40472 6.81931 0.007595 -0.011964 -0.009718 12.47941 8.78772 6.82330 -0.003267 0.000472 -0.020380 2.76691 1.56646 6.81493 0.008647 0.015588 -0.001942 12.45551 3.99087 6.81908 0.015562 -0.002005 -0.010584 11.08985 1.58741 6.82566 -0.006247 -0.003208 -0.013266 9.70911 3.98807 6.82800 -0.005657 0.003263 -0.015719 9.70590 8.78245 6.82448 -0.004819 0.001130 -0.020246 8.32399 6.39098 6.83685 -0.005713 -0.006277 0.002260 6.93352 8.78824 6.82273 0.001941 -0.002348 -0.021952 11.08764 6.39088 6.82705 -0.001344 -0.001642 -0.020699 7.21604 3.37968 9.61604 0.150385 -0.052950 -0.094030 7.21651 4.89664 9.24224 0.234370 0.204701 -0.404516 5.17715 4.13821 9.39196 -0.097109 0.014052 -0.110014 3.78274 4.89919 9.32218 -0.051839 0.037198 0.044744 6.76029 4.22822 9.79957 -0.557214 -0.102751 -1.270396 4.21537 4.04729 9.11759 -0.212444 -0.051851 0.033965 8.47891 4.47607 11.73075 -0.184389 0.418879 0.284012 6.43962 5.72540 12.51780 0.166681 0.423701 -0.391375 7.03599 4.53305 11.94828 0.526196 -0.878614 1.954825 ----------------------------------------------------------------------------------- total drift: 0.000436 0.000378 0.000404 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1181769764 eV energy without entropy= -455.1205073698 energy(sigma->0) = -455.11895377 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.217 7.203 7.796 2 0.376 0.217 7.203 7.796 3 0.376 0.217 7.203 7.796 4 0.376 0.216 7.204 7.796 5 0.376 0.216 7.204 7.796 6 0.376 0.216 7.206 7.798 7 0.376 0.216 7.204 7.796 8 0.376 0.216 7.204 7.796 9 0.376 0.216 7.206 7.798 10 0.376 0.216 7.204 7.796 11 0.376 0.216 7.204 7.796 12 0.376 0.216 7.204 7.796 13 0.376 0.216 7.205 7.798 14 0.376 0.216 7.204 7.796 15 0.376 0.216 7.204 7.796 16 0.377 0.216 7.204 7.797 17 0.367 0.276 7.198 7.841 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.276 7.198 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.276 7.199 7.842 26 0.367 0.277 7.198 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.275 7.202 7.843 29 0.367 0.277 7.197 7.841 30 0.367 0.277 7.197 7.841 31 0.366 0.275 7.202 7.844 32 0.367 0.277 7.197 7.841 33 0.366 0.274 7.197 7.837 34 0.365 0.273 7.197 7.834 35 0.366 0.273 7.194 7.833 36 0.366 0.273 7.198 7.837 37 0.366 0.273 7.199 7.838 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.367 0.274 7.199 7.839 43 0.366 0.274 7.199 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.199 7.839 48 0.366 0.273 7.199 7.838 49 0.378 0.223 7.215 7.816 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.795 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 7.792 60 0.376 0.217 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.217 7.203 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.615 0.351 2.116 66 1.147 0.632 0.349 2.129 67 1.139 0.722 0.336 2.197 68 1.169 0.624 0.350 2.143 69 0.148 0.644 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.154 0.624 0.000 0.779 72 0.155 0.623 0.000 0.778 73 0.525 0.691 0.113 1.329 -------------------------------------------------- tot 29.46 21.53 462.36 513.35 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): 5963.094 User time (sec): 4868.954 System time (sec): 1094.140 Elapsed time (sec): 5968.895 Maximum memory used (kb): 213476. Average memory used (kb): N/A Minor page faults: 366565 Major page faults: 10 Voluntary context switches: 3411