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 2024.09.16 07:22:32 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 0.000- 17 2.77 19 2.77 18 2.77 10 2.77 3 2.77 11 2.77 5 2.77 7 2.77 2 2.77 2 0.417 0.917 0.000- 21 2.77 23 2.77 19 2.77 11 2.77 4 2.77 15 2.77 1 2.77 8 2.77 3 2.77 3 0.417 0.667 0.000- 19 2.77 26 2.77 25 2.77 12 2.77 1 2.77 14 2.77 4 2.77 7 2.77 2 2.77 4 0.167 0.917 0.000- 23 2.77 32 2.77 26 2.77 9 2.77 2 2.77 12 2.77 6 2.77 8 2.77 3 2.77 5 0.917 0.417 0.000- 20 2.77 18 2.77 24 2.77 16 2.77 7 2.77 6 2.77 1 2.77 8 2.77 10 2.77 6 0.917 0.167 0.000- 24 2.77 29 2.77 32 2.77 13 2.77 8 2.77 5 2.77 7 2.77 4 2.77 9 2.77 7 0.667 0.417 0.000- 18 2.77 25 2.77 29 2.77 14 2.77 5 2.77 3 2.77 1 2.77 6 2.77 13 2.77 8 0.167 0.167 0.000- 22 2.77 24 2.77 23 2.77 15 2.77 6 2.77 16 2.77 5 2.77 2 2.77 4 2.77 9 0.917 0.917 0.000- 32 2.77 30 2.77 28 2.77 11 2.77 4 2.77 13 2.77 10 2.77 6 2.77 12 2.77 10 0.917 0.667 0.000- 28 2.77 17 2.77 20 2.77 12 2.77 1 2.77 16 2.77 9 2.77 11 2.77 5 2.77 11 0.667 0.917 0.000- 30 2.77 21 2.77 17 2.77 9 2.77 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 12 0.167 0.667 0.000- 26 2.77 28 2.77 27 2.77 10 2.77 3 2.77 16 2.77 9 2.77 4 2.77 14 2.77 13 0.667 0.167 0.000- 29 2.77 31 2.77 30 2.77 15 2.77 6 2.77 7 2.77 9 2.77 11 2.77 14 2.77 14 0.417 0.417 0.000- 25 2.77 27 2.77 31 2.77 16 2.77 7 2.77 3 2.77 12 2.77 13 2.77 15 2.77 15 0.417 0.167 0.000- 31 2.77 22 2.77 21 2.77 13 2.77 8 2.77 16 2.77 11 2.77 2 2.77 14 2.77 16 0.167 0.417 0.000- 27 2.77 20 2.77 22 2.77 14 2.77 5 2.77 15 2.77 10 2.77 12 2.77 8 2.77 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 1 2.77 10 2.77 11 2.77 28 2.77 19 2.77 30 2.77 20 2.77 21 2.77 18 2.77 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 7 2.77 5 2.77 1 2.77 25 2.77 20 2.77 29 2.77 17 2.77 24 2.77 19 2.77 19 0.500 0.750 0.078- 45 2.77 38 2.77 3 2.77 1 2.77 2 2.77 17 2.77 26 2.77 25 2.77 18 2.77 21 2.77 23 2.77 41 2.77 20 0.000 0.500 0.078- 36 2.77 5 2.77 16 2.77 10 2.77 27 2.77 18 2.77 24 2.77 17 2.77 28 2.77 22 2.77 34 2.78 35 2.79 21 0.500 0.000 0.078- 39 2.76 37 2.77 38 2.77 2 2.77 11 2.77 15 2.77 30 2.77 23 2.77 31 2.77 22 2.77 17 2.77 19 2.77 22 0.250 0.250 0.078- 8 2.77 15 2.77 16 2.77 24 2.77 31 2.77 23 2.77 20 2.77 27 2.77 21 2.77 39 2.77 33 2.77 35 2.79 23 0.250 0.000 0.078- 46 2.76 39 2.77 4 2.77 45 2.77 2 2.77 8 2.77 32 2.77 21 2.77 19 2.77 22 2.77 24 2.77 26 2.77 24 0.000 0.250 0.078- 44 2.76 46 2.76 6 2.77 8 2.77 5 2.77 22 2.77 29 2.77 20 2.77 32 2.77 18 2.77 23 2.77 35 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.77 41 2.77 14 2.77 7 2.77 3 2.77 27 2.77 18 2.77 31 2.77 26 2.77 19 2.77 29 2.77 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 12 2.77 3 2.77 4 2.77 28 2.77 19 2.77 32 2.77 25 2.77 27 2.77 23 2.77 27 0.250 0.500 0.078- 43 2.77 16 2.77 14 2.77 12 2.77 25 2.77 20 2.77 26 2.77 28 2.77 31 2.77 22 2.77 34 2.78 33 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 10 2.77 12 2.77 9 2.77 17 2.77 26 2.77 30 2.77 32 2.77 20 2.77 27 2.77 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 13 2.77 6 2.77 7 2.77 24 2.77 31 2.77 18 2.77 32 2.77 25 2.77 30 2.77 48 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.77 11 2.77 9 2.77 13 2.77 21 2.77 32 2.77 31 2.77 17 2.77 28 2.77 29 2.77 48 2.77 31 0.500 0.250 0.078- 42 2.76 37 2.77 15 2.77 13 2.77 14 2.77 22 2.77 29 2.77 21 2.77 30 2.77 25 2.77 27 2.77 33 2.78 32 0.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 9 2.77 4 2.77 6 2.77 30 2.77 23 2.77 24 2.77 26 2.77 28 2.77 29 2.77 33 0.333 0.333 0.156- 35 2.75 34 2.76 39 2.77 49 2.77 22 2.77 43 2.78 27 2.78 37 2.78 31 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 40 2.78 27 2.78 47 2.78 20 2.78 53 2.79 28 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 46 2.78 22 2.79 20 2.79 58 2.79 57 2.80 24 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 41 2.77 17 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 42 2.77 21 2.77 31 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 39 2.77 21 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.77 45 2.77 38 2.77 33 2.77 22 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 47 2.77 30 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 43 2.77 25 2.77 36 2.77 42 2.77 44 2.77 45 2.77 19 2.77 38 2.78 64 2.80 62 2.81 60 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 48 2.76 25 2.77 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 45 2.77 27 2.77 41 2.77 47 2.77 34 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 43 2.77 19 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 40 2.77 46 2.77 32 2.77 44 2.77 30 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.65 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 50 2.77 59 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.668 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.80 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.76 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.76 58 2.79 34 2.79 53 2.80 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 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 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.54 67 2.18 66 0.396 0.509 0.319- 69 0.98 65 1.54 67 2.17 49 2.65 67 0.252 0.431 0.323- 70 1.02 68 1.60 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63 69 0.391 0.441 0.339- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.02 71 0.531 0.464 0.404- 72 0.286 0.591 0.430- 73 0.397 0.478 0.409- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666670000 0.666670000 0.000000000 0.416670000 0.916670000 0.000000000 0.416670000 0.666670000 0.000000000 0.166670000 0.916670000 0.000000000 0.916670000 0.416670000 0.000000000 0.916670000 0.166670000 0.000000000 0.666670000 0.416670000 0.000000000 0.166670000 0.166670000 0.000000000 0.916670000 0.916670000 0.000000000 0.916670000 0.666670000 0.000000000 0.666670000 0.916670000 0.000000000 0.166670000 0.666670000 0.000000000 0.666670000 0.166670000 0.000000000 0.416670000 0.416670000 0.000000000 0.416670000 0.166670000 0.000000000 0.166670000 0.416670000 0.000000000 0.750000000 0.750000000 0.077895610 0.750000000 0.500000000 0.077895610 0.500000000 0.750000000 0.077895610 0.000000000 0.500000000 0.077895610 0.500000000 0.000000000 0.077895610 0.250000000 0.250000000 0.077895610 0.250000000 0.000000000 0.077895610 0.000000000 0.250000000 0.077895610 0.500000000 0.500000000 0.077895610 0.250000000 0.750000000 0.077895610 0.250000000 0.500000000 0.077895610 0.000000000 0.750000000 0.077895610 0.750000000 0.250000000 0.077895610 0.750000000 0.000000000 0.077895610 0.500000000 0.250000000 0.077895610 0.000000000 0.000000000 0.077895610 0.332590000 0.333070000 0.156116540 0.084170000 0.582050000 0.156314910 0.084440000 0.333470000 0.156608490 0.833590000 0.582910000 0.155688060 0.584090000 0.082930000 0.155457950 0.584000000 0.832780000 0.155608710 0.333940000 0.082360000 0.155600780 0.834020000 0.832900000 0.155426210 0.583870000 0.582540000 0.155727730 0.584530000 0.332150000 0.155243710 0.333790000 0.583270000 0.155473820 0.834170000 0.332560000 0.155450020 0.333680000 0.832760000 0.155656320 0.083480000 0.083030000 0.155434150 0.083270000 0.833200000 0.155346870 0.833860000 0.082740000 0.155822950 0.419980000 0.415120000 0.233393230 0.419700000 0.162980000 0.234519970 0.167820000 0.414680000 0.237035290 0.668170000 0.165050000 0.235226160 0.167660000 0.667510000 0.234448560 0.917550000 0.915580000 0.234996060 0.915770000 0.667090000 0.234750080 0.667920000 0.915240000 0.234900840 0.167930000 0.163100000 0.234615190 0.915510000 0.415640000 0.234758010 0.917550000 0.165330000 0.234980190 0.668010000 0.415340000 0.235059530 0.418040000 0.914680000 0.234940510 0.417930000 0.665630000 0.235345180 0.167670000 0.915290000 0.234877030 0.667200000 0.665600000 0.235027790 0.474670000 0.353030000 0.330705210 0.396280000 0.509050000 0.318612630 0.252280000 0.431280000 0.323286210 0.086030000 0.511190000 0.320810560 0.391480000 0.440750000 0.339076390 0.169110000 0.422100000 0.313764490 0.531074730 0.464316470 0.403860820 0.285804730 0.591386470 0.430291530 0.396814730 0.477916470 0.409192980 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66667000 0.66667000 0.00000000 0.41667000 0.91667000 0.00000000 0.41667000 0.66667000 0.00000000 0.16667000 0.91667000 0.00000000 0.91667000 0.41667000 0.00000000 0.91667000 0.16667000 0.00000000 0.66667000 0.41667000 0.00000000 0.16667000 0.16667000 0.00000000 0.91667000 0.91667000 0.00000000 0.91667000 0.66667000 0.00000000 0.66667000 0.91667000 0.00000000 0.16667000 0.66667000 0.00000000 0.66667000 0.16667000 0.00000000 0.41667000 0.41667000 0.00000000 0.41667000 0.16667000 0.00000000 0.16667000 0.41667000 0.00000000 0.75000000 0.75000000 0.07789561 0.75000000 0.50000000 0.07789561 0.50000000 0.75000000 0.07789561 0.00000000 0.50000000 0.07789561 0.50000000 0.00000000 0.07789561 0.25000000 0.25000000 0.07789561 0.25000000 0.00000000 0.07789561 0.00000000 0.25000000 0.07789561 0.50000000 0.50000000 0.07789561 0.25000000 0.75000000 0.07789561 0.25000000 0.50000000 0.07789561 0.00000000 0.75000000 0.07789561 0.75000000 0.25000000 0.07789561 0.75000000 0.00000000 0.07789561 0.50000000 0.25000000 0.07789561 0.00000000 0.00000000 0.07789561 0.33259000 0.33307000 0.15611654 0.08417000 0.58205000 0.15631491 0.08444000 0.33347000 0.15660849 0.83359000 0.58291000 0.15568806 0.58409000 0.08293000 0.15545795 0.58400000 0.83278000 0.15560871 0.33394000 0.08236000 0.15560078 0.83402000 0.83290000 0.15542621 0.58387000 0.58254000 0.15572773 0.58453000 0.33215000 0.15524371 0.33379000 0.58327000 0.15547382 0.83417000 0.33256000 0.15545002 0.33368000 0.83276000 0.15565632 0.08348000 0.08303000 0.15543415 0.08327000 0.83320000 0.15534687 0.83386000 0.08274000 0.15582295 0.41998000 0.41512000 0.23339323 0.41970000 0.16298000 0.23451997 0.16782000 0.41468000 0.23703529 0.66817000 0.16505000 0.23522616 0.16766000 0.66751000 0.23444856 0.91755000 0.91558000 0.23499606 0.91577000 0.66709000 0.23475008 0.66792000 0.91524000 0.23490084 0.16793000 0.16310000 0.23461519 0.91551000 0.41564000 0.23475801 0.91755000 0.16533000 0.23498019 0.66801000 0.41534000 0.23505953 0.41804000 0.91468000 0.23494051 0.41793000 0.66563000 0.23534518 0.16767000 0.91529000 0.23487703 0.66720000 0.66560000 0.23502779 0.47467000 0.35303000 0.33070521 0.39628000 0.50905000 0.31861263 0.25228000 0.43128000 0.32328621 0.08603000 0.51119000 0.32081056 0.39148000 0.44075000 0.33907639 0.16911000 0.42210000 0.31376449 0.53107473 0.46431647 0.40386082 0.28580473 0.59138647 0.43029153 0.39681473 0.47791647 0.40919298 position of ions in cartesian coordinates (Angst): 11.08695543 6.40105671 0.00000000 9.70109293 8.80144097 0.00000000 8.31523043 6.40105671 0.00000000 6.92936793 8.80144097 0.00000000 12.47281793 4.00067244 0.00000000 11.08695543 1.60028818 0.00000000 9.70109293 4.00067244 0.00000000 2.77178043 1.60028818 0.00000000 15.24454293 8.80144097 0.00000000 13.85868043 6.40105671 0.00000000 12.47281793 8.80144097 0.00000000 5.54350543 6.40105671 0.00000000 8.31523043 1.60028818 0.00000000 6.92936793 4.00067244 0.00000000 5.54350543 1.60028818 0.00000000 4.15764293 4.00067244 0.00000000 12.47276250 7.20115279 2.26305520 11.08690000 4.80076852 2.26305520 9.70103750 7.20115279 2.26305520 2.77172500 4.80076852 2.26305520 5.54345000 0.00000000 2.26305520 4.15758750 2.40038426 2.26305520 2.77172500 0.00000000 2.26305520 1.38586250 2.40038426 2.26305520 8.31517500 4.80076852 2.26305520 6.92931250 7.20115279 2.26305520 5.54345000 4.80076852 2.26305520 4.15758750 7.20115279 2.26305520 9.70103750 2.40038426 2.26305520 8.31517500 0.00000000 2.26305520 6.92931250 2.40038426 2.26305520 0.00000000 0.00000000 2.26305520 5.53374896 3.19798395 4.53556173 4.15974945 5.58857464 4.54132485 2.78475211 3.20182456 4.54985406 12.47326141 5.59683196 4.52311335 6.93546573 0.79625547 4.51642810 11.09122389 7.99596802 4.52080804 4.15891793 0.79078259 4.52057766 13.86383584 7.99712021 4.51550598 9.70258967 5.59327939 4.52426586 8.32188257 3.18915053 4.51020391 6.93402443 5.60028852 4.51688916 11.09188911 3.19308716 4.51619772 8.31584021 7.99577599 4.52219123 1.38580707 0.79721562 4.51573665 5.54200870 8.00000067 4.51320096 9.70358749 0.79443118 4.52703223 6.95747323 3.98579006 6.78063581 5.55664341 1.56485851 6.81337032 4.15936140 3.98156538 6.88644643 8.32288040 1.58473369 6.83388684 5.55913796 6.40912200 6.81129569 15.24825705 8.79097529 6.82720188 13.85103047 6.40508935 6.82005557 12.47874943 8.78771077 6.82443551 2.76595981 1.56601069 6.81613669 12.45424738 3.99078286 6.82028596 11.08928368 1.58742212 6.82674082 9.70857659 3.98790240 6.82904584 9.70525052 8.78233391 6.82558802 8.32343474 6.39107111 6.83734466 6.93280487 8.78819085 6.82374378 11.08690000 6.39078306 6.82812372 7.21962298 3.38963062 9.60778335 7.21540995 4.88766244 9.25646476 5.18778225 4.14095090 9.39224352 3.78756221 4.90820972 9.32031992 6.78357520 4.23187745 9.85098630 4.21479590 4.05280879 9.11561461 8.46188756 4.45815179 11.73313013 6.44700979 5.67821910 12.50100595 7.04875129 4.58873269 11.88804222 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4763 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4227902E+04 (-0.2539074E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14411.123105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793189 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400557.76415956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.85252149 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00096655 eigenvalues EBANDS = 2455.78665884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.90175658 eV energy without entropy = 4227.90079003 energy(sigma->0) = 4227.90143440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4331623E+04 (-0.3932907E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14411.123105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793189 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400557.76415956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.85252149 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00037460 eigenvalues EBANDS = -1875.83535533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.72159873 eV energy without entropy = -103.72122414 energy(sigma->0) = -103.72147387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10336 total energy-change (2. order) :-0.3220218E+03 (-0.3014746E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14411.123105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793189 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400557.76415956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.85252149 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01417215 eigenvalues EBANDS = -2197.87171899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.74341565 eV energy without entropy = -425.75758780 energy(sigma->0) = -425.74813970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8454201E+01 (-0.8352085E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14411.123105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793189 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400557.76415956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.85252149 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01775775 eigenvalues EBANDS = -2206.32950561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.19761666 eV energy without entropy = -434.21537441 energy(sigma->0) = -434.20353591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.2883181E+00 (-0.2875687E+00) number of electron 674.0000014 magnetization 69.7986288 augmentation part 188.7544045 magnetization 54.5638881 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14411.123105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10347E+02 rms(broyden)= 0.10347E+02 rms(prec ) = 0.10411E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793189 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400557.76415956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.85252149 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01798582 eigenvalues EBANDS = -2206.61805181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.48593479 eV energy without entropy = -434.50392061 energy(sigma->0) = -434.49193006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9698 total energy-change (2. order) : 0.5588642E+02 (-0.1092757E+02) number of electron 674.0000015 magnetization 66.3642760 augmentation part 198.5561727 magnetization 48.5430685 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.256779 electrons x Angstroem Tr[quadrupol] -14401.380360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001929 eV added-field ion interaction 4.652695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69706E+01 rms(broyden)= 0.69704E+01 rms(prec ) = 0.72203E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0725 1.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.30294583 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399830.87369164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.47149330 PAW double counting = 52392.36959536 -50683.96192267 entropy T*S EENTRO = 0.00792479 eigenvalues EBANDS = -2800.44177421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.59951557 eV energy without entropy = -378.60744036 energy(sigma->0) = -378.60215716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10502 total energy-change (2. order) :-0.2405281E+03 (-0.2624718E+02) number of electron 674.0000014 magnetization 64.3270137 augmentation part 188.8980224 magnetization 46.6986585 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -4.147437 electrons x Angstroem Tr[quadrupol] -14417.950037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.503226 eV added-field ion interaction -87.523700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11609E+02 rms(broyden)= 0.11609E+02 rms(prec ) = 0.14540E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7992 1.3311 0.2672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1265.62525420 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400593.96909473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.03164904 PAW double counting = 57939.26017097 -56277.36995414 entropy T*S EENTRO = -0.01285378 eigenvalues EBANDS = -2125.21874564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -619.12766041 eV energy without entropy = -619.11480664 energy(sigma->0) = -619.12337582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10295 total energy-change (2. order) : 0.9697616E+02 (-0.1164541E+02) number of electron 674.0000016 magnetization 62.4776469 augmentation part 198.2738669 magnetization 48.4019947 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.687532 electrons x Angstroem Tr[quadrupol] -14418.556323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.397809 eV added-field ion interaction 132.829335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91273E+01 rms(broyden)= 0.91265E+01 rms(prec ) = 0.11080E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7375 1.6170 0.4194 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1486.08370612 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400180.10929505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.00889842 PAW double counting = 60559.78883045 -58927.03394622 entropy T*S EENTRO = 0.01047779 eigenvalues EBANDS = -2635.42608128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -522.15149611 eV energy without entropy = -522.16197390 energy(sigma->0) = -522.15498871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) : 0.1318872E+03 (-0.5389782E+01) number of electron 674.0000015 magnetization 60.1027767 augmentation part 201.8207835 magnetization 46.6777397 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.343883 electrons x Angstroem Tr[quadrupol] -14402.802372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003460 eV added-field ion interaction -11.361071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41588E+01 rms(broyden)= 0.41578E+01 rms(prec ) = 0.53622E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7709 1.8894 0.6330 0.4227 0.1387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.28764940 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399819.03663550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.08784840 PAW double counting = 62313.43384976 -60698.75887775 entropy T*S EENTRO = -0.02671152 eigenvalues EBANDS = -2705.77729688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.26426042 eV energy without entropy = -390.23754890 energy(sigma->0) = -390.25535658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10115 total energy-change (2. order) :-0.2795199E+01 (-0.2908150E+01) number of electron 674.0000016 magnetization 58.7993722 augmentation part 200.5955664 magnetization 41.8396856 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.548441 electrons x Angstroem Tr[quadrupol] -14417.358394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008800 eV added-field ion interaction 21.391841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42455E+01 rms(broyden)= 0.42453E+01 rms(prec ) = 0.53458E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7335 2.0456 0.7444 0.3716 0.3716 0.1344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.03522138 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400197.21714497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.92849470 PAW double counting = 62661.62849704 -61040.57607777 entropy T*S EENTRO = -0.00600405 eigenvalues EBANDS = -2368.37835936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.05945936 eV energy without entropy = -393.05345531 energy(sigma->0) = -393.05745801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9891 total energy-change (2. order) : 0.1712125E+02 (-0.1003267E+01) number of electron 674.0000015 magnetization 57.2983776 augmentation part 200.9003411 magnetization 40.2544480 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.466067 electrons x Angstroem Tr[quadrupol] -14411.944261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006355 eV added-field ion interaction -12.616596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16096E+01 rms(broyden)= 0.16093E+01 rms(prec ) = 0.17930E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6996 2.0332 0.7185 0.7185 0.1333 0.2970 0.2970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.02922962 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400116.91569993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.95297005 PAW double counting = 63085.45771259 -61467.88775711 entropy T*S EENTRO = 0.00020070 eigenvalues EBANDS = -2394.10077732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.93820773 eV energy without entropy = -375.93840844 energy(sigma->0) = -375.93827464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) :-0.2575253E+01 (-0.2221264E+00) number of electron 674.0000015 magnetization 56.2388669 augmentation part 200.8469914 magnetization 39.3772370 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.221552 electrons x Angstroem Tr[quadrupol] -14412.719468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001436 eV added-field ion interaction 7.980574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15887E+01 rms(broyden)= 0.15886E+01 rms(prec ) = 0.19112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6811 2.0384 0.7522 0.7522 0.5019 0.2952 0.2952 0.1327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.63131792 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400124.86354098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.56694519 PAW double counting = 63144.83727489 -61526.21825655 entropy T*S EENTRO = 0.00076657 eigenvalues EBANDS = -2408.99388125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.51346053 eV energy without entropy = -378.51422710 energy(sigma->0) = -378.51371606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) :-0.3026110E+00 (-0.1361289E+00) number of electron 674.0000015 magnetization 54.5601121 augmentation part 200.8520415 magnetization 38.5184184 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.207110 electrons x Angstroem Tr[quadrupol] -14410.486966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001255 eV added-field ion interaction 5.606533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12267E+01 rms(broyden)= 0.12267E+01 rms(prec ) = 0.13018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6807 2.0656 0.8452 0.8452 0.6699 0.3249 0.3249 0.1328 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.25745845 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400080.00744738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.25980107 PAW double counting = 63163.56953199 -61544.81898444 entropy T*S EENTRO = -0.00830662 eigenvalues EBANDS = -2451.59403832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.81607158 eV energy without entropy = -378.80776496 energy(sigma->0) = -378.81330270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10300 total energy-change (2. order) :-0.2708740E+01 (-0.8384986E-01) number of electron 674.0000015 magnetization 51.6646229 augmentation part 200.8588701 magnetization 35.7468804 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.272695 electrons x Angstroem Tr[quadrupol] -14409.015020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002175 eV added-field ion interaction 7.381945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10186E+01 rms(broyden)= 0.10185E+01 rms(prec ) = 0.10676E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7136 2.1530 0.9804 0.9804 0.8899 0.4046 0.4046 0.1328 0.2384 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.03194982 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400052.49447101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.12859031 PAW double counting = 63213.04800887 -61594.32749795 entropy T*S EENTRO = -0.00146897 eigenvalues EBANDS = -2481.43583681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.52481206 eV energy without entropy = -381.52334309 energy(sigma->0) = -381.52432240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10316 total energy-change (2. order) :-0.3951549E+01 (-0.5414073E-01) number of electron 674.0000015 magnetization 49.3225248 augmentation part 200.7864067 magnetization 33.8561767 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.387764 electrons x Angstroem Tr[quadrupol] -14408.442799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004399 eV added-field ion interaction 11.653830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10059E+01 rms(broyden)= 0.10059E+01 rms(prec ) = 0.11379E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7093 2.0923 1.2396 0.8431 0.8431 0.5687 0.5687 0.1328 0.2978 0.2978 0.2092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.30161120 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400055.67027628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55379696 PAW double counting = 63322.00357570 -61703.62167553 entropy T*S EENTRO = -0.01147316 eigenvalues EBANDS = -2483.55783395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.47636137 eV energy without entropy = -385.46488821 energy(sigma->0) = -385.47253699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10838 total energy-change (2. order) :-0.2633037E+01 (-0.7281734E-01) number of electron 674.0000015 magnetization 46.0609273 augmentation part 200.5155984 magnetization 30.8830050 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.412886 electrons x Angstroem Tr[quadrupol] -14408.950379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004987 eV added-field ion interaction 12.408864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93080E+00 rms(broyden)= 0.93078E+00 rms(prec ) = 0.10642E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7453 1.9846 1.9846 0.8021 0.8021 0.8591 0.5354 0.1328 0.3164 0.3164 0.2497 0.2146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.05605732 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400086.43399795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.23043950 PAW double counting = 63274.58876548 -61655.04411805 entropy T*S EENTRO = -0.00559616 eigenvalues EBANDS = -2456.02686259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.10939878 eV energy without entropy = -388.10380262 energy(sigma->0) = -388.10753339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11727 total energy-change (2. order) :-0.4269245E+01 (-0.1467410E+00) number of electron 674.0000015 magnetization 43.0796002 augmentation part 200.1900267 magnetization 28.9203473 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.425260 electrons x Angstroem Tr[quadrupol] -14410.434487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005291 eV added-field ion interaction 22.931263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69286E+00 rms(broyden)= 0.69283E+00 rms(prec ) = 0.75067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7684 2.2096 2.2096 0.8597 0.8597 0.8981 0.5500 0.1328 0.3833 0.3833 0.2672 0.2577 0.2095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.57815301 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400128.76093672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.67725616 PAW double counting = 63120.73485078 -61499.05867181 entropy T*S EENTRO = -0.00899109 eigenvalues EBANDS = -2428.06621773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.37864374 eV energy without entropy = -392.36965265 energy(sigma->0) = -392.37564671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11505 total energy-change (2. order) :-0.3756510E+01 (-0.9965692E-01) number of electron 674.0000015 magnetization 39.1801901 augmentation part 200.0938316 magnetization 26.1360636 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.401242 electrons x Angstroem Tr[quadrupol] -14411.138858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004710 eV added-field ion interaction 18.044665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64615E+00 rms(broyden)= 0.64613E+00 rms(prec ) = 0.66781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7785 2.4196 2.4196 0.9000 0.9000 0.8844 0.6254 0.4800 0.1328 0.3538 0.3045 0.2601 0.2114 0.2288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.69213536 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400153.94649597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.06094996 PAW double counting = 63024.90624603 -61402.40571849 entropy T*S EENTRO = -0.01726581 eigenvalues EBANDS = -2399.95091899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.13515424 eV energy without entropy = -396.11788843 energy(sigma->0) = -396.12939897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11763 total energy-change (2. order) :-0.3685386E+01 (-0.1143740E+00) number of electron 674.0000015 magnetization 36.5991624 augmentation part 200.0943028 magnetization 24.7999368 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.356498 electrons x Angstroem Tr[quadrupol] -14412.158178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003718 eV added-field ion interaction 16.032461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66989E+00 rms(broyden)= 0.66988E+00 rms(prec ) = 0.75092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7963 2.5586 2.5586 0.9679 0.9679 0.7381 0.7381 0.6339 0.5404 0.1328 0.3291 0.2810 0.2810 0.2101 0.2101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.68092307 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400176.76081044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.58273038 PAW double counting = 62964.34601296 -61341.70825300 entropy T*S EENTRO = -0.01818293 eigenvalues EBANDS = -2376.46887352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.82053980 eV energy without entropy = -399.80235687 energy(sigma->0) = -399.81447882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11063 total energy-change (2. order) :-0.1604794E+01 (-0.4870589E-01) number of electron 674.0000015 magnetization 31.0409940 augmentation part 200.0738425 magnetization 20.2675641 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.303654 electrons x Angstroem Tr[quadrupol] -14412.452574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002698 eV added-field ion interaction 11.843981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60282E+00 rms(broyden)= 0.60282E+00 rms(prec ) = 0.66480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9046 4.2132 2.2716 1.2378 1.2378 0.7975 0.7975 0.7612 0.4617 0.1328 0.3982 0.3011 0.3011 0.2465 0.2114 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.49346382 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400184.57506361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.47103973 PAW double counting = 62972.83289475 -61350.60061730 entropy T*S EENTRO = -0.01184810 eigenvalues EBANDS = -2364.56111683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.42533386 eV energy without entropy = -401.41348576 energy(sigma->0) = -401.42138449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12585 total energy-change (2. order) :-0.4022786E+01 (-0.1796467E+00) number of electron 674.0000015 magnetization 25.8987605 augmentation part 199.9308762 magnetization 17.4939737 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.203523 electrons x Angstroem Tr[quadrupol] -14413.354399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001212 eV added-field ion interaction 7.331135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55345E+00 rms(broyden)= 0.55343E+00 rms(prec ) = 0.58311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9301 4.9783 2.3358 1.3024 1.3024 0.8145 0.8145 0.7782 0.4574 0.4574 0.1328 0.3099 0.3099 0.2415 0.2415 0.2090 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.98210343 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400204.67152919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.52657040 PAW double counting = 62946.42850921 -61324.50449381 entropy T*S EENTRO = -0.02468807 eigenvalues EBANDS = -2340.71050560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.44811996 eV energy without entropy = -405.42343189 energy(sigma->0) = -405.43989060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12318 total energy-change (2. order) :-0.3458561E+01 (-0.1167846E+00) number of electron 674.0000015 magnetization 23.5290420 augmentation part 199.8543377 magnetization 17.3921579 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.097401 electrons x Angstroem Tr[quadrupol] -14413.946653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000278 eV added-field ion interaction 3.508511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57036E+00 rms(broyden)= 0.57035E+00 rms(prec ) = 0.59188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8797 5.0047 2.3416 1.3066 1.3066 0.8155 0.8155 0.7766 0.4561 0.4561 0.3090 0.3090 0.1328 0.2369 0.2369 0.2084 0.1937 0.0493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.16041374 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400211.16338185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.80969066 PAW double counting = 62831.06510563 -61208.68877702 entropy T*S EENTRO = -0.02967810 eigenvalues EBANDS = -2331.58596781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.90668106 eV energy without entropy = -408.87700296 energy(sigma->0) = -408.89678836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11127 total energy-change (2. order) :-0.1249317E+01 (-0.2573913E-01) number of electron 674.0000015 magnetization 24.5071165 augmentation part 199.8174847 magnetization 19.5694814 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.064851 electrons x Angstroem Tr[quadrupol] -14414.309615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction 2.142532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58582E+00 rms(broyden)= 0.58582E+00 rms(prec ) = 0.61375E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8921 5.1162 2.2925 1.2926 1.2926 0.7380 0.8195 0.8195 0.8026 0.4764 0.4764 0.1328 0.3183 0.3183 0.2601 0.2601 0.2336 0.2109 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.79458957 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400214.80846850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.82899138 PAW double counting = 62774.63021170 -61152.02449649 entropy T*S EENTRO = -0.02465255 eigenvalues EBANDS = -2327.07808689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.15599812 eV energy without entropy = -410.13134556 energy(sigma->0) = -410.14778060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10293 total energy-change (2. order) : 0.2750371E+00 (-0.4345152E-02) number of electron 674.0000015 magnetization 27.2791336 augmentation part 199.8373580 magnetization 21.7621960 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.078866 electrons x Angstroem Tr[quadrupol] -14414.149521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction 2.605526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58700E+00 rms(broyden)= 0.58700E+00 rms(prec ) = 0.61472E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9342 5.3582 2.2417 1.8237 1.3034 1.3034 0.8301 0.8301 0.8282 0.4889 0.4889 0.1328 0.3522 0.3522 0.2910 0.2910 0.2454 0.2106 0.1982 0.1796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.25752398 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400213.96266707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.03602349 PAW double counting = 62793.33400791 -61170.78639244 entropy T*S EENTRO = -0.02815464 eigenvalues EBANDS = -2328.25721593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88096103 eV energy without entropy = -409.85280639 energy(sigma->0) = -409.87157615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11715 total energy-change (2. order) : 0.1014740E+01 (-0.2245351E-01) number of electron 674.0000015 magnetization 31.7445218 augmentation part 199.9007307 magnetization 24.3873868 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.117674 electrons x Angstroem Tr[quadrupol] -14413.735300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction 3.536577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51472E+00 rms(broyden)= 0.51472E+00 rms(prec ) = 0.53692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0424 5.8289 3.8248 2.1373 1.3407 1.3407 0.8410 0.8410 0.8030 0.6188 0.5466 0.5466 0.1328 0.3505 0.3043 0.3043 0.2523 0.2523 0.2101 0.1972 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.18835210 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400211.29618962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.95368223 PAW double counting = 62833.28693387 -61210.84029599 entropy T*S EENTRO = -0.02921219 eigenvalues EBANDS = -2331.65540548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.86622140 eV energy without entropy = -408.83700921 energy(sigma->0) = -408.85648400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12179 total energy-change (2. order) : 0.2966338E+00 (-0.2316925E-01) number of electron 674.0000015 magnetization 35.7904359 augmentation part 199.9174671 magnetization 26.3520896 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.157238 electrons x Angstroem Tr[quadrupol] -14413.364515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000723 eV added-field ion interaction 4.725629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56152E+00 rms(broyden)= 0.56151E+00 rms(prec ) = 0.58259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0542 5.5822 5.0859 2.1421 1.3576 1.3576 0.8436 0.8436 0.7247 0.7247 0.5499 0.5499 0.1328 0.3650 0.3060 0.3060 0.2524 0.2524 0.2096 0.1973 0.1911 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.37708565 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400209.60572670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.48495651 PAW double counting = 62899.64124571 -61277.56805945 entropy T*S EENTRO = -0.01129738 eigenvalues EBANDS = -2334.41370566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.56958765 eV energy without entropy = -408.55829027 energy(sigma->0) = -408.56582185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11166 total energy-change (2. order) : 0.6675741E+00 (-0.1205411E-01) number of electron 674.0000015 magnetization 25.5112250 augmentation part 199.9102425 magnetization 15.0337045 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.185717 electrons x Angstroem Tr[quadrupol] -14412.981116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001009 eV added-field ion interaction 5.027432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67229E+00 rms(broyden)= 0.67229E+00 rms(prec ) = 0.68768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0039 7.3942 2.0743 1.4849 1.4849 1.3697 1.3697 0.8331 0.8331 0.8439 0.8439 0.5140 0.5140 0.4052 0.1328 0.3183 0.3183 0.2641 0.2641 0.2425 0.2104 0.1972 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.67860273 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400206.72466176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.32282724 PAW double counting = 62937.20822774 -61315.21858222 entropy T*S EENTRO = -0.00542260 eigenvalues EBANDS = -2337.68891832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.90201350 eV energy without entropy = -407.89659090 energy(sigma->0) = -407.90020597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14100 total energy-change (2. order) :-0.2488883E+01 (-0.1161723E+00) number of electron 674.0000015 magnetization 21.5327036 augmentation part 199.8876189 magnetization 14.7979959 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.105842 electrons x Angstroem Tr[quadrupol] -14413.899323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000328 eV added-field ion interaction 3.180958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62078E+00 rms(broyden)= 0.62077E+00 rms(prec ) = 0.64391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0764 8.6603 1.9223 1.9223 2.0635 1.4043 1.4043 0.8291 0.8291 0.9201 0.9201 0.5243 0.4814 0.4814 0.1328 0.3246 0.3246 0.2723 0.2723 0.2438 0.2438 0.2102 0.1972 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.83281020 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400207.03709149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.80751667 PAW double counting = 62852.69897821 -61230.85163473 entropy T*S EENTRO = -0.03160993 eigenvalues EBANDS = -2335.33577925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.39089663 eV energy without entropy = -410.35928671 energy(sigma->0) = -410.38035999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12614 total energy-change (2. order) :-0.1295572E+01 (-0.3063764E-01) number of electron 674.0000015 magnetization 12.4823829 augmentation part 199.8672746 magnetization 7.6631418 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.077241 electrons x Angstroem Tr[quadrupol] -14413.984168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction 2.321391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66939E+00 rms(broyden)= 0.66938E+00 rms(prec ) = 0.68911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1862 11.2398 2.2155 2.2155 2.0805 1.4061 1.4061 1.0264 1.0264 0.8255 0.8255 0.5555 0.4942 0.4942 0.1328 0.3374 0.3374 0.2930 0.2930 0.2501 0.2501 0.2102 0.1972 0.1731 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.97339654 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400196.77258258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.52613536 PAW double counting = 62816.61862713 -61194.88256850 entropy T*S EENTRO = -0.02457054 eigenvalues EBANDS = -2344.65081927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.68646819 eV energy without entropy = -411.66189765 energy(sigma->0) = -411.67827801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13671 total energy-change (2. order) :-0.1162962E+01 (-0.6055628E-01) number of electron 674.0000015 magnetization 4.0282996 augmentation part 199.9149301 magnetization 1.9974088 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.041366 electrons x Angstroem Tr[quadrupol] -14414.116867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 1.366623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50890E+00 rms(broyden)= 0.50889E+00 rms(prec ) = 0.52766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 15.6583 2.1861 2.1861 2.0941 1.3285 1.3285 1.0719 1.0719 0.8229 0.8229 0.5660 0.5660 0.5103 0.1328 0.3967 0.3762 0.3113 0.3113 0.2626 0.2626 0.2428 0.2103 0.1972 0.1754 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.01875315 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400169.52175934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.17927283 PAW double counting = 62728.09675397 -61106.43229037 entropy T*S EENTRO = 0.01208326 eigenvalues EBANDS = -2370.72815713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.84942994 eV energy without entropy = -412.86151320 energy(sigma->0) = -412.85345770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13057 total energy-change (2. order) :-0.1130928E+01 (-0.3737229E-01) number of electron 674.0000015 magnetization 2.8675804 augmentation part 200.0109304 magnetization 2.1950020 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.016605 electrons x Angstroem Tr[quadrupol] -14414.221077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.548587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37131E+00 rms(broyden)= 0.37130E+00 rms(prec ) = 0.41029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3048 16.1818 2.1557 2.1557 2.0720 1.3406 1.3406 1.0313 1.0313 0.8270 0.8270 0.5780 0.5780 0.5174 0.1328 0.3498 0.3498 0.3119 0.3119 0.2896 0.2896 0.2497 0.2497 0.2102 0.1972 0.1735 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20075945 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400146.08665283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.88988917 PAW double counting = 62658.59586518 -61037.07898373 entropy T*S EENTRO = 0.00970409 eigenvalues EBANDS = -2393.03685316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98035815 eV energy without entropy = -413.99006225 energy(sigma->0) = -413.98359285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10453 total energy-change (2. order) : 0.1470772E-01 (-0.2599471E-02) number of electron 674.0000015 magnetization 3.7179454 augmentation part 200.0305255 magnetization 3.3618544 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.004827 electrons x Angstroem Tr[quadrupol] -14414.128935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.159460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34078E+00 rms(broyden)= 0.34078E+00 rms(prec ) = 0.37387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3033 16.0550 2.2723 2.2723 1.9746 1.4638 1.4638 0.9328 0.9328 0.8516 0.8516 0.7963 0.7963 0.5453 0.5129 0.5129 0.1328 0.3431 0.3431 0.3061 0.3061 0.2653 0.2593 0.2446 0.2103 0.1972 0.1738 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.81163911 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400139.22315435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.86726527 PAW double counting = 62658.20648217 -61036.79023101 entropy T*S EENTRO = 0.00896794 eigenvalues EBANDS = -2399.37253323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.96565043 eV energy without entropy = -413.97461837 energy(sigma->0) = -413.96863974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10601 total energy-change (2. order) :-0.3831783E+00 (-0.2341224E-02) number of electron 674.0000015 magnetization 3.5444093 augmentation part 200.0373550 magnetization 3.0857371 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.014247 electrons x Angstroem Tr[quadrupol] -14413.776808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.470701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28769E+00 rms(broyden)= 0.28769E+00 rms(prec ) = 0.32053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 17.4098 2.3094 2.3094 1.7680 1.7680 1.6333 1.0450 1.0450 0.8686 0.8686 0.8289 0.8289 0.5539 0.5539 0.5152 0.4274 0.1328 0.3393 0.3189 0.3189 0.2754 0.2575 0.2440 0.2371 0.2103 0.1972 0.1735 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12287517 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400127.78426581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42276827 PAW double counting = 62698.53857991 -61077.43026243 entropy T*S EENTRO = 0.00620838 eigenvalues EBANDS = -2410.75064594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34882877 eV energy without entropy = -414.35503715 energy(sigma->0) = -414.35089823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11166 total energy-change (2. order) :-0.5594022E+00 (-0.3430760E-02) number of electron 674.0000015 magnetization 2.3482116 augmentation part 200.0701213 magnetization 1.9763563 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.044673 electrons x Angstroem Tr[quadrupol] -14413.171987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 1.475876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25674E+00 rms(broyden)= 0.25674E+00 rms(prec ) = 0.29541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 19.0667 2.1449 2.1449 2.0254 2.0254 1.4157 1.2185 1.2185 0.8629 0.8629 0.7567 0.7567 0.6387 0.6387 0.4765 0.4765 0.1328 0.3562 0.3228 0.3228 0.2729 0.2729 0.2542 0.2453 0.2102 0.1972 0.1739 0.1717 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.12799812 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400103.10553468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67012266 PAW double counting = 62741.10456689 -61120.47907505 entropy T*S EENTRO = 0.00611837 eigenvalues EBANDS = -2435.75834097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90823098 eV energy without entropy = -414.91434935 energy(sigma->0) = -414.91027044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10787 total energy-change (2. order) :-0.2783775E+00 (-0.2295025E-02) number of electron 674.0000015 magnetization 1.5209794 augmentation part 200.1043210 magnetization 1.3947256 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.066441 electrons x Angstroem Tr[quadrupol] -14412.830676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction 3.979143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19372E+00 rms(broyden)= 0.19371E+00 rms(prec ) = 0.23198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 20.8654 2.1781 2.1781 1.9159 1.9159 1.4323 1.4323 1.3694 0.8800 0.8800 0.7851 0.7851 0.7098 0.7098 0.4826 0.4604 0.4604 0.1328 0.3258 0.3258 0.3232 0.2809 0.2610 0.2537 0.2452 0.2103 0.1972 0.1741 0.1724 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.63119397 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400080.36601529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19395078 PAW double counting = 62750.80998694 -61130.45558005 entropy T*S EENTRO = 0.00510408 eigenvalues EBANDS = -2460.53116257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18660847 eV energy without entropy = -415.19171255 energy(sigma->0) = -415.18830983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10714 total energy-change (2. order) :-0.3087000E+00 (-0.1715084E-02) number of electron 674.0000015 magnetization 1.5394317 augmentation part 200.1356901 magnetization 1.5552507 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.097781 electrons x Angstroem Tr[quadrupol] -14412.083930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000280 eV added-field ion interaction 4.689158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15418E+00 rms(broyden)= 0.15418E+00 rms(prec ) = 0.18056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4290 21.7677 2.2435 2.2435 1.8406 1.8406 1.6022 1.6022 1.3753 0.8901 0.8901 0.7977 0.7977 0.7576 0.7576 0.5358 0.4917 0.4917 0.1328 0.3554 0.3220 0.3220 0.2982 0.2779 0.2563 0.2465 0.2444 0.2103 0.1972 0.1737 0.1724 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.34105842 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400057.45482938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.73842264 PAW double counting = 62752.75850797 -61132.54016402 entropy T*S EENTRO = 0.00464395 eigenvalues EBANDS = -2483.86886175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49530849 eV energy without entropy = -415.49995244 energy(sigma->0) = -415.49685648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10943 total energy-change (2. order) :-0.3466898E+00 (-0.1489344E-02) number of electron 674.0000015 magnetization 1.7122137 augmentation part 200.1534385 magnetization 1.7167217 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.143576 electrons x Angstroem Tr[quadrupol] -14411.494999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000603 eV added-field ion interaction 9.027198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12022E+00 rms(broyden)= 0.12021E+00 rms(prec ) = 0.14251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 21.8752 2.2452 2.2452 1.8306 1.8306 1.6242 1.6242 1.5529 0.8977 0.8977 0.8121 0.8121 0.7959 0.7959 0.5534 0.5534 0.5216 0.4528 0.1328 0.3259 0.3259 0.3366 0.2816 0.2816 0.2542 0.2474 0.2428 0.2103 0.1972 0.1737 0.1723 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.67877528 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400033.89954746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30160938 PAW double counting = 62766.98450222 -61146.86991346 entropy T*S EENTRO = 0.00375729 eigenvalues EBANDS = -2511.56709519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84199826 eV energy without entropy = -415.84575555 energy(sigma->0) = -415.84325069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10978 total energy-change (2. order) :-0.1984247E+00 (-0.1137342E-02) number of electron 674.0000015 magnetization 1.7575667 augmentation part 200.1590320 magnetization 1.7048867 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.187613 electrons x Angstroem Tr[quadrupol] -14410.568544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001030 eV added-field ion interaction 7.877581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98537E-01 rms(broyden)= 0.98536E-01 rms(prec ) = 0.11578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 21.9242 2.4639 2.4639 2.3512 1.8443 1.8443 1.1744 1.1744 1.0576 1.0576 0.8754 0.8754 0.8415 0.8415 0.5975 0.5975 0.4973 0.4973 0.1328 0.3648 0.3265 0.3265 0.2995 0.2872 0.2650 0.2575 0.2449 0.2387 0.2103 0.1972 0.1737 0.1723 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.52873160 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -400012.60605698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04910505 PAW double counting = 62782.04805094 -61161.99644147 entropy T*S EENTRO = 0.00276068 eigenvalues EBANDS = -2531.59248650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04042301 eV energy without entropy = -416.04318369 energy(sigma->0) = -416.04134324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11658 total energy-change (2. order) :-0.1356370E+00 (-0.1454059E-02) number of electron 674.0000015 magnetization 1.7768176 augmentation part 200.1705078 magnetization 1.6832510 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.246712 electrons x Angstroem Tr[quadrupol] -14409.681370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001781 eV added-field ion interaction 11.831246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96628E-01 rms(broyden)= 0.96625E-01 rms(prec ) = 0.10846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 21.9736 3.3013 2.4285 2.4285 1.8542 1.8542 1.2331 1.1632 1.1632 1.0400 0.8697 0.8697 0.8247 0.8247 0.6470 0.5493 0.4968 0.4968 0.4500 0.1328 0.3291 0.3291 0.3168 0.2934 0.2728 0.2575 0.2461 0.2418 0.2103 0.1972 0.1895 0.1737 0.1724 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.48164559 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399984.44566468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84291426 PAW double counting = 62796.80390872 -61176.81802455 entropy T*S EENTRO = 0.00261920 eigenvalues EBANDS = -2563.56937224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17606003 eV energy without entropy = -416.17867923 energy(sigma->0) = -416.17693309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11559 total energy-change (2. order) : 0.2242379E-01 (-0.1219604E-02) number of electron 674.0000015 magnetization 1.4477145 augmentation part 200.1821159 magnetization 1.3129023 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.298737 electrons x Angstroem Tr[quadrupol] -14408.728467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002611 eV added-field ion interaction 13.434822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80436E-01 rms(broyden)= 0.80433E-01 rms(prec ) = 0.84657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 22.3001 4.1374 2.4394 2.4394 1.8751 1.8751 1.2349 1.2349 1.1493 1.1493 0.8613 0.8613 0.8049 0.8049 0.7001 0.6176 0.6176 0.4968 0.4968 0.1328 0.3569 0.3239 0.3239 0.3228 0.2789 0.2756 0.2530 0.2474 0.2412 0.2103 0.1972 0.1737 0.1723 0.1651 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.08439148 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399957.26905975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.79875038 PAW double counting = 62805.02190427 -61185.05689694 entropy T*S EENTRO = 0.00183387 eigenvalues EBANDS = -2592.26047323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15363624 eV energy without entropy = -416.15547011 energy(sigma->0) = -416.15424753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11634 total energy-change (2. order) :-0.6430476E-01 (-0.1211437E-02) number of electron 674.0000015 magnetization 0.9229082 augmentation part 200.1984088 magnetization 0.8008152 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.333741 electrons x Angstroem Tr[quadrupol] -14407.803120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003259 eV added-field ion interaction 15.009034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69184E-01 rms(broyden)= 0.69182E-01 rms(prec ) = 0.71918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4426 22.5695 4.6968 2.5743 2.5743 1.8871 1.8871 1.2514 1.2514 1.2887 1.2887 0.8425 0.8425 0.8047 0.8047 0.8561 0.6311 0.6311 0.4947 0.4947 0.4422 0.1328 0.3412 0.3262 0.3262 0.3151 0.2808 0.2709 0.2543 0.2465 0.2410 0.2103 0.1972 0.1738 0.1723 0.1648 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.65795590 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399930.21540818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67487183 PAW double counting = 62796.70271427 -61176.65521067 entropy T*S EENTRO = 0.00161469 eigenvalues EBANDS = -2620.91039251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21794099 eV energy without entropy = -416.21955569 energy(sigma->0) = -416.21847922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11556 total energy-change (2. order) :-0.1840534E+00 (-0.1147173E-02) number of electron 674.0000015 magnetization 0.7021364 augmentation part 200.2067634 magnetization 0.6266249 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.340399 electrons x Angstroem Tr[quadrupol] -14407.032366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003390 eV added-field ion interaction 14.292820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60223E-01 rms(broyden)= 0.60222E-01 rms(prec ) = 0.71013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 22.6660 5.5055 2.6506 2.6506 1.8897 1.8897 1.6354 1.2933 1.2403 1.2403 0.9271 0.8461 0.8461 0.8082 0.8082 0.6352 0.6352 0.5725 0.4950 0.4950 0.1328 0.3877 0.3258 0.3258 0.3301 0.3041 0.2772 0.2754 0.2535 0.2468 0.2406 0.2103 0.1972 0.1738 0.1723 0.1648 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.94161015 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399910.01302991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45653075 PAW double counting = 62781.92624089 -61161.73366880 entropy T*S EENTRO = 0.00236400 eigenvalues EBANDS = -2640.50795517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40199441 eV energy without entropy = -416.40435841 energy(sigma->0) = -416.40278241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11006 total energy-change (2. order) :-0.8681524E-01 (-0.4934500E-03) number of electron 674.0000015 magnetization 0.6700292 augmentation part 200.2004192 magnetization 0.5950048 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.337444 electrons x Angstroem Tr[quadrupol] -14406.760669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003331 eV added-field ion interaction 14.168753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44493E-01 rms(broyden)= 0.44493E-01 rms(prec ) = 0.50323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 22.6277 6.5282 2.5571 2.5571 2.1437 1.8882 1.8882 1.2210 1.2210 1.1458 1.1458 0.8558 0.8558 0.8007 0.8007 0.7003 0.7003 0.5887 0.5054 0.5054 0.4622 0.1328 0.3400 0.3400 0.3213 0.3213 0.2834 0.2834 0.2651 0.2542 0.2467 0.2409 0.2103 0.1972 0.1738 0.1723 0.1648 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.81760212 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399903.15324550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36013366 PAW double counting = 62784.05889034 -61163.83902366 entropy T*S EENTRO = 0.00243277 eigenvalues EBANDS = -2647.26151306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48880965 eV energy without entropy = -416.49124243 energy(sigma->0) = -416.48962058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11270 total energy-change (2. order) :-0.7819354E-01 (-0.4432204E-03) number of electron 674.0000015 magnetization 0.5828914 augmentation part 200.1897701 magnetization 0.4785193 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.326442 electrons x Angstroem Tr[quadrupol] -14406.608132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003118 eV added-field ion interaction 13.706790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38991E-01 rms(broyden)= 0.38990E-01 rms(prec ) = 0.43838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4759 22.6427 7.1589 2.6243 2.6243 2.4392 1.8878 1.8878 1.2247 1.2247 1.2279 1.2279 0.8540 0.8540 0.8002 0.8002 0.7157 0.7157 0.5927 0.5927 0.4986 0.4986 0.3981 0.1328 0.3420 0.3240 0.3240 0.3140 0.2791 0.2738 0.2103 0.2544 0.2544 0.2405 0.2458 0.1972 0.1738 0.1723 0.1648 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.35585279 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399900.13959877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28354210 PAW double counting = 62793.37516076 -61173.19048306 entropy T*S EENTRO = 0.00246861 eigenvalues EBANDS = -2649.77985929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56700320 eV energy without entropy = -416.56947181 energy(sigma->0) = -416.56782607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11217 total energy-change (2. order) :-0.6210883E-01 (-0.3011233E-03) number of electron 674.0000015 magnetization 0.3422331 augmentation part 200.1857021 magnetization 0.2401247 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.301370 electrons x Angstroem Tr[quadrupol] -14406.619880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002657 eV added-field ion interaction 12.654059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35781E-01 rms(broyden)= 0.35781E-01 rms(prec ) = 0.45170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5102 22.8222 8.2138 2.8239 2.7854 2.7854 1.8918 1.8918 1.2689 1.2689 1.2566 1.2566 0.8539 0.8539 0.8062 0.8062 0.8041 0.7192 0.7192 0.6525 0.5152 0.4940 0.4940 0.1328 0.3695 0.3407 0.3244 0.3244 0.3079 0.2810 0.2720 0.2103 0.1972 0.2533 0.2489 0.2403 0.2445 0.1738 0.1723 0.1648 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.30358206 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399901.29820236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22690644 PAW double counting = 62795.80193059 -61175.65151081 entropy T*S EENTRO = 0.00241865 eigenvalues EBANDS = -2647.54015027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62911203 eV energy without entropy = -416.63153067 energy(sigma->0) = -416.62991824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11700 total energy-change (2. order) :-0.5877089E-01 (-0.3895591E-03) number of electron 674.0000015 magnetization 0.2674117 augmentation part 200.1870696 magnetization 0.2106021 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.272370 electrons x Angstroem Tr[quadrupol] -14406.751050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002170 eV added-field ion interaction 11.436402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19796E-01 rms(broyden)= 0.19794E-01 rms(prec ) = 0.23227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5241 22.7701 9.3687 3.0518 2.7765 2.7765 1.8940 1.8940 1.2844 1.2844 1.3114 1.3114 0.9195 0.8586 0.8586 0.8051 0.8051 0.7285 0.7285 0.6794 0.5891 0.4950 0.4950 0.4085 0.1328 0.3522 0.3251 0.3251 0.3306 0.3037 0.2809 0.2103 0.1972 0.2713 0.2540 0.2401 0.2474 0.2445 0.1738 0.1723 0.1648 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.08641183 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399904.98105457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17218478 PAW double counting = 62792.58222150 -61172.45475258 entropy T*S EENTRO = 0.00261114 eigenvalues EBANDS = -2642.62141869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68788291 eV energy without entropy = -416.69049406 energy(sigma->0) = -416.68875329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11158 total energy-change (2. order) :-0.4822958E-01 (-0.1783837E-03) number of electron 674.0000015 magnetization 0.2189033 augmentation part 200.1861572 magnetization 0.1742078 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.257849 electrons x Angstroem Tr[quadrupol] -14406.766489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001945 eV added-field ion interaction 10.826693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15265E-01 rms(broyden)= 0.15264E-01 rms(prec ) = 0.17332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5410 22.6652 10.5145 2.9539 2.8978 2.8978 1.8928 1.8928 1.7594 1.2703 1.2703 1.1266 1.1266 0.9446 0.8569 0.8569 0.8050 0.8050 0.6747 0.6747 0.6051 0.4986 0.4986 0.5016 0.1328 0.3799 0.3425 0.3239 0.3239 0.3154 0.2889 0.2827 0.2709 0.2103 0.1972 0.2541 0.2472 0.2400 0.2440 0.1738 0.1723 0.1648 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.47692845 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399905.71678543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13065857 PAW double counting = 62792.93976774 -61172.82696958 entropy T*S EENTRO = 0.00256928 eigenvalues EBANDS = -2641.26819519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73611250 eV energy without entropy = -416.73868178 energy(sigma->0) = -416.73696892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11266 total energy-change (2. order) :-0.5618943E-01 (-0.1304648E-03) number of electron 674.0000015 magnetization 0.1096833 augmentation part 200.1829165 magnetization 0.0713534 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.247177 electrons x Angstroem Tr[quadrupol] -14406.747648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001787 eV added-field ion interaction 10.378572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19907E-01 rms(broyden)= 0.19906E-01 rms(prec ) = 0.25560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5496 22.7827 11.1977 3.0433 3.0433 2.7752 2.1135 1.8914 1.8914 1.2627 1.2627 1.1726 1.1726 0.9323 0.8542 0.8542 0.8059 0.8059 0.7149 0.7149 0.6013 0.6013 0.4940 0.4940 0.4424 0.1328 0.3739 0.3376 0.3250 0.3250 0.3093 0.2838 0.2788 0.2710 0.2103 0.1972 0.2537 0.2475 0.2400 0.2434 0.1738 0.1723 0.1668 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.02896519 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399905.79437793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08587404 PAW double counting = 62792.80535995 -61172.68350667 entropy T*S EENTRO = 0.00240733 eigenvalues EBANDS = -2640.76293751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79230193 eV energy without entropy = -416.79470926 energy(sigma->0) = -416.79310437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10919 total energy-change (2. order) :-0.3668860E-01 (-0.5283569E-04) number of electron 674.0000015 magnetization -0.0169156 augmentation part 200.1818419 magnetization -0.0346999 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.235152 electrons x Angstroem Tr[quadrupol] -14406.813062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001618 eV added-field ion interaction 9.873667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13285E-01 rms(broyden)= 0.13285E-01 rms(prec ) = 0.17172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 22.9761 11.5101 3.0165 3.0165 2.6793 2.6793 1.8913 1.8913 1.2678 1.2678 1.1412 1.1412 1.0965 0.8548 0.8548 0.8056 0.8056 0.8239 0.6596 0.6596 0.6178 0.5271 0.4926 0.4926 0.1328 0.3826 0.3417 0.3352 0.3240 0.3240 0.3062 0.1972 0.2103 0.2819 0.2734 0.2709 0.2537 0.2475 0.2401 0.2435 0.1738 0.1723 0.1668 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.52422952 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399907.79782903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05743876 PAW double counting = 62790.14796618 -61170.01085796 entropy T*S EENTRO = 0.00245588 eigenvalues EBANDS = -2638.27830755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82899052 eV energy without entropy = -416.83144641 energy(sigma->0) = -416.82980915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11025 total energy-change (2. order) :-0.2375294E-01 (-0.3663843E-04) number of electron 674.0000015 magnetization -0.0525507 augmentation part 200.1815986 magnetization -0.0458085 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.223386 electrons x Angstroem Tr[quadrupol] -14406.898811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001460 eV added-field ion interaction 9.379617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57260E-02 rms(broyden)= 0.57252E-02 rms(prec ) = 0.64357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5750 23.2080 11.3551 2.8104 2.8104 2.6119 1.8411 1.8411 1.3636 1.3636 1.1578 1.1578 0.7714 0.7714 0.8181 0.8181 0.6767 0.6063 0.6063 0.6252 0.6252 0.1247 0.4088 0.3885 0.3530 0.3530 0.1648 0.1667 0.1736 0.1724 0.1974 0.2144 0.3115 0.3115 0.2977 0.2724 0.2396 0.2543 0.2435 0.2479 0.2638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.03033695 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399910.25433923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04125776 PAW double counting = 62786.72053832 -61166.56467647 entropy T*S EENTRO = 0.00259954 eigenvalues EBANDS = -2635.35437402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85274347 eV energy without entropy = -416.85534301 energy(sigma->0) = -416.85360998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9360 total energy-change (2. order) :-0.1057990E-01 (-0.1068655E-04) number of electron 674.0000015 magnetization -0.0454912 augmentation part 200.1817027 magnetization -0.0312123 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.217872 electrons x Angstroem Tr[quadrupol] -14406.937416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001389 eV added-field ion interaction 9.148112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50113E-02 rms(broyden)= 0.50111E-02 rms(prec ) = 0.52811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5632 23.1642 11.5242 3.3742 2.5861 2.5861 1.8503 1.8503 1.3319 1.3319 1.2229 1.2229 0.7645 0.7645 0.8693 0.8693 0.7555 0.5964 0.5964 0.6274 0.6274 0.3973 0.3973 0.4098 0.1254 0.3751 0.3493 0.3214 0.3057 0.1648 0.1667 0.1736 0.1724 0.1974 0.2145 0.2899 0.2727 0.2582 0.2545 0.2396 0.2434 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.79890318 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399911.45792302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03593229 PAW double counting = 62784.68821624 -61164.51611473 entropy T*S EENTRO = 0.00265719 eigenvalues EBANDS = -2633.94090819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86332336 eV energy without entropy = -416.86598055 energy(sigma->0) = -416.86420909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8330 total energy-change (2. order) :-0.3764697E-02 (-0.5348775E-05) number of electron 674.0000015 magnetization -0.0382122 augmentation part 200.1813995 magnetization -0.0243610 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.214523 electrons x Angstroem Tr[quadrupol] -14406.960948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001346 eV added-field ion interaction 9.007498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40106E-02 rms(broyden)= 0.40104E-02 rms(prec ) = 0.47710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5656 23.1806 11.7932 3.7528 2.5744 2.5744 1.8420 1.8420 1.3586 1.3586 1.4659 1.1113 1.1113 0.7653 0.7653 0.8244 0.8244 0.6474 0.6453 0.6453 0.5964 0.5964 0.1189 0.4099 0.4099 0.3675 0.3534 0.3304 0.3121 0.3053 0.1667 0.1648 0.1736 0.1723 0.1974 0.2143 0.2792 0.2713 0.2545 0.2490 0.2396 0.2466 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.65833167 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399912.34127023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03576777 PAW double counting = 62785.02064437 -61164.84848465 entropy T*S EENTRO = 0.00265265 eigenvalues EBANDS = -2632.92064331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86708806 eV energy without entropy = -416.86974071 energy(sigma->0) = -416.86797228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8264 total energy-change (2. order) :-0.3833704E-02 (-0.5627807E-05) number of electron 674.0000015 magnetization -0.0341818 augmentation part 200.1812877 magnetization -0.0211335 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.211278 electrons x Angstroem Tr[quadrupol] -14406.981585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001306 eV added-field ion interaction 8.871222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28078E-02 rms(broyden)= 0.28076E-02 rms(prec ) = 0.34328E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5621 23.1861 11.9521 3.9108 2.7276 2.4831 1.8291 1.8291 1.8245 1.3714 1.3714 1.1020 1.1020 0.8891 0.8891 0.7668 0.7668 0.7244 0.6471 0.6471 0.5914 0.5914 0.5044 0.1187 0.4268 0.4010 0.3582 0.3546 0.1667 0.1648 0.1736 0.1724 0.1974 0.3217 0.3134 0.3034 0.2145 0.2753 0.2714 0.2546 0.2480 0.2441 0.2415 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.52209658 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399913.15203954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03448484 PAW double counting = 62785.39926953 -61165.22668738 entropy T*S EENTRO = 0.00265327 eigenvalues EBANDS = -2631.97661273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87092176 eV energy without entropy = -416.87357503 energy(sigma->0) = -416.87180619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7416 total energy-change (2. order) :-0.1559225E-02 (-0.2299915E-05) number of electron 674.0000015 magnetization -0.0210781 augmentation part 200.1812289 magnetization -0.0095762 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.210280 electrons x Angstroem Tr[quadrupol] -14406.955765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001294 eV added-field ion interaction 8.201934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17572E-02 rms(broyden)= 0.17570E-02 rms(prec ) = 0.18356E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 23.1663 12.0244 4.1664 2.6510 2.5379 1.8505 1.8505 2.0020 1.4001 1.4001 1.2319 1.2319 0.7639 0.7639 0.8570 0.8570 0.8462 0.5986 0.5986 0.6582 0.6582 0.5970 0.1227 0.4263 0.4061 0.3663 0.3504 0.1648 0.1667 0.1736 0.1724 0.1974 0.3295 0.3228 0.2145 0.3077 0.2972 0.2755 0.2706 0.2547 0.2481 0.2442 0.2417 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.85282064 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399913.46496053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03389970 PAW double counting = 62785.58265258 -61165.40960361 entropy T*S EENTRO = 0.00266354 eigenvalues EBANDS = -2630.99586697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87248099 eV energy without entropy = -416.87514453 energy(sigma->0) = -416.87336883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7038 total energy-change (2. order) :-0.8937178E-03 (-0.1689867E-05) number of electron 674.0000015 magnetization -0.0164843 augmentation part 200.1808792 magnetization -0.0090900 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.209526 electrons x Angstroem Tr[quadrupol] -14406.992144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001284 eV added-field ion interaction 8.797663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11124E-02 rms(broyden)= 0.11121E-02 rms(prec ) = 0.11546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5324 21.2667 11.6735 3.2348 2.1417 2.1203 2.1203 1.6918 1.6918 1.2779 1.2779 0.8708 0.8708 0.8830 0.8830 0.8167 0.8167 0.6548 0.6225 0.5855 0.5855 0.4184 0.1288 0.3884 0.3538 0.3507 0.1975 0.1648 0.1667 0.1722 0.1726 0.3177 0.3013 0.3013 0.2752 0.2701 0.2588 0.2364 0.2471 0.2446 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.44855846 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399913.83316172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03485540 PAW double counting = 62785.82611794 -61165.65283302 entropy T*S EENTRO = 0.00266894 eigenvalues EBANDS = -2631.22549437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87337471 eV energy without entropy = -416.87604364 energy(sigma->0) = -416.87426435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6159 total energy-change (2. order) :-0.1121695E-03 (-0.5039515E-06) number of electron 674.0000015 magnetization -0.0101872 augmentation part 200.1807607 magnetization -0.0042970 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.208958 electrons x Angstroem Tr[quadrupol] -14407.059648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001277 eV added-field ion interaction 10.020715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89930E-03 rms(broyden)= 0.89897E-03 rms(prec ) = 0.95277E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5327 21.3181 11.7673 3.3296 2.3031 2.3031 2.0953 1.7622 1.7622 1.3765 1.3765 0.8758 0.8758 1.0077 0.9020 0.9020 0.7521 0.6279 0.6279 0.6573 0.6177 0.4329 0.4064 0.1293 0.3826 0.3527 0.1975 0.1648 0.1667 0.1722 0.1726 0.3307 0.3162 0.3029 0.3014 0.2753 0.2701 0.2568 0.2364 0.2472 0.2448 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.67161828 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399914.08160190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03571614 PAW double counting = 62785.93797347 -61165.76589120 entropy T*S EENTRO = 0.00265968 eigenvalues EBANDS = -2632.19987502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87348688 eV energy without entropy = -416.87614656 energy(sigma->0) = -416.87437344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5512 total energy-change (2. order) :-0.1488059E-03 (-0.5661455E-06) number of electron 674.0000015 magnetization -0.0070158 augmentation part 200.1808314 magnetization -0.0031891 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.208891 electrons x Angstroem Tr[quadrupol] -14407.150315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001277 eV added-field ion interaction 11.887266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61561E-03 rms(broyden)= 0.61515E-03 rms(prec ) = 0.64738E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5265 21.3568 11.8271 3.4699 2.4511 2.4511 2.1323 1.7121 1.7121 1.3953 1.3953 1.1974 0.8667 0.8667 0.9397 0.9397 0.7576 0.6727 0.6370 0.6370 0.6178 0.5438 0.4314 0.1289 0.3837 0.3589 0.3529 0.1975 0.1648 0.1666 0.1722 0.1726 0.3212 0.3084 0.3021 0.3014 0.2750 0.2701 0.2564 0.2363 0.2472 0.2447 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.53816988 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399914.11732220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03577928 PAW double counting = 62785.95935446 -61165.78813117 entropy T*S EENTRO = 0.00265942 eigenvalues EBANDS = -2634.03005903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87363568 eV energy without entropy = -416.87629510 energy(sigma->0) = -416.87452216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4577 total energy-change (2. order) :-0.5605477E-04 (-0.2178642E-06) number of electron 674.0000015 magnetization -0.0069011 augmentation part 200.1808411 magnetization -0.0040197 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.208877 electrons x Angstroem Tr[quadrupol] -14407.211314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001276 eV added-field ion interaction 13.132895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47994E-03 rms(broyden)= 0.47937E-03 rms(prec ) = 0.50176E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5154 21.3689 11.8451 3.5957 2.5084 2.5084 2.1809 1.6947 1.6947 1.5155 1.5155 1.2437 0.8657 0.8657 0.9599 0.9599 0.7674 0.7120 0.6442 0.6442 0.6173 0.5788 0.4424 0.1294 0.3923 0.3840 0.3528 0.1666 0.1648 0.1726 0.1722 0.1975 0.3358 0.3196 0.3018 0.3011 0.2711 0.2711 0.2741 0.2567 0.2339 0.2474 0.2449 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.78379835 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399914.13800955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03586317 PAW double counting = 62785.98342741 -61165.81262312 entropy T*S EENTRO = 0.00266189 eigenvalues EBANDS = -2635.25472355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87369174 eV energy without entropy = -416.87635363 energy(sigma->0) = -416.87457903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4001 total energy-change (2. order) :-0.7927082E-04 (-0.1517292E-06) number of electron 674.0000015 magnetization -0.0057689 augmentation part 200.1808769 magnetization -0.0030803 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.209046 electrons x Angstroem Tr[quadrupol] -14407.239822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001278 eV added-field ion interaction 13.767261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48046E-03 rms(broyden)= 0.47988E-03 rms(prec ) = 0.55290E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5085 21.4090 11.8446 3.6552 2.6339 2.6339 2.1940 1.6462 1.6462 1.7289 1.4410 1.1952 1.0363 1.0363 0.8608 0.8608 0.8654 0.6890 0.6698 0.6698 0.6059 0.6059 0.6135 0.4467 0.1216 0.3834 0.3834 0.3529 0.1666 0.1648 0.1723 0.1726 0.1976 0.3331 0.3191 0.3020 0.3011 0.2744 0.2710 0.2312 0.2570 0.2504 0.2465 0.2435 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.41816261 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399914.13715834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03580147 PAW double counting = 62785.96638882 -61165.79593125 entropy T*S EENTRO = 0.00266179 eigenvalues EBANDS = -2635.88960978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87377101 eV energy without entropy = -416.87643280 energy(sigma->0) = -416.87465827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3807 total energy-change (2. order) :-0.5145180E-04 (-0.9637956E-07) number of electron 674.0000015 magnetization -0.0055886 augmentation part 200.1808676 magnetization -0.0033587 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.209274 electrons x Angstroem Tr[quadrupol] -14407.235811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001281 eV added-field ion interaction 13.782223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40290E-03 rms(broyden)= 0.40222E-03 rms(prec ) = 0.46159E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2583 11.8795 9.2174 2.6374 2.6374 2.5658 1.4313 1.4313 1.8669 1.8669 1.5745 0.8574 0.8574 1.0722 0.9725 0.9039 0.6997 0.6997 0.6586 0.5710 0.5710 0.4405 0.1330 0.3930 0.3700 0.3501 0.1723 0.1723 0.1648 0.1664 0.3303 0.3077 0.3077 0.2994 0.2747 0.2689 0.2300 0.2399 0.2438 0.2472 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.43312211 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399914.12665431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03580763 PAW double counting = 62785.96154833 -61165.79118574 entropy T*S EENTRO = 0.00266137 eigenvalues EBANDS = -2635.91503552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87382246 eV energy without entropy = -416.87648383 energy(sigma->0) = -416.87470958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3283 total energy-change (2. order) :-0.7008414E-04 (-0.5122798E-07) number of electron 674.0000015 magnetization -0.0042921 augmentation part 200.1808465 magnetization -0.0022817 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.209373 electrons x Angstroem Tr[quadrupol] -14407.263080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001282 eV added-field ion interaction 14.413440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31819E-03 rms(broyden)= 0.31732E-03 rms(prec ) = 0.33390E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2590 11.8900 9.2085 2.7793 2.7793 2.5087 2.0697 1.4687 1.4687 1.8406 1.7557 0.8649 0.8649 1.0726 1.0726 0.9047 0.7754 0.6496 0.6496 0.5704 0.5704 0.5748 0.1155 0.3966 0.3966 0.1726 0.1726 0.1648 0.1662 0.3502 0.3584 0.3182 0.3089 0.3089 0.2980 0.2746 0.2688 0.2301 0.2398 0.2434 0.2472 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.06433757 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399914.09861913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03573412 PAW double counting = 62785.93165793 -61165.76109768 entropy T*S EENTRO = 0.00266181 eigenvalues EBANDS = -2636.57448084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87389254 eV energy without entropy = -416.87655436 energy(sigma->0) = -416.87477982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3567 total energy-change (2. order) :-0.6853345E-04 (-0.6552512E-07) number of electron 674.0000015 magnetization -0.0021182 augmentation part 200.1808043 magnetization -0.0005060 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.209397 electrons x Angstroem Tr[quadrupol] -14407.291962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001283 eV added-field ion interaction 15.039865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26505E-03 rms(broyden)= 0.26403E-03 rms(prec ) = 0.28958E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2595 11.8881 9.2113 3.0873 3.0873 2.5255 2.1780 1.3963 1.3963 1.7922 1.7922 1.2209 1.0555 0.8380 0.8380 0.9092 0.8243 0.7420 0.7420 0.5937 0.5937 0.5806 0.4295 0.1137 0.3932 0.3775 0.3557 0.1728 0.1724 0.1648 0.1662 0.3228 0.3082 0.3082 0.2993 0.2256 0.2765 0.2705 0.2705 0.2400 0.2434 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.69076287 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399914.10846472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03577388 PAW double counting = 62785.92457456 -61165.75391484 entropy T*S EENTRO = 0.00265858 eigenvalues EBANDS = -2637.19126507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87396108 eV energy without entropy = -416.87661965 energy(sigma->0) = -416.87484727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3449 total energy-change (2. order) :-0.5012078E-04 (-0.6174331E-07) number of electron 674.0000015 magnetization -0.0011279 augmentation part 200.1807566 magnetization -0.0001225 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.209464 electrons x Angstroem Tr[quadrupol] -14407.289454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001284 eV added-field ion interaction 15.044705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15882E-03 rms(broyden)= 0.15711E-03 rms(prec ) = 0.16372E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 11.8876 9.2346 4.0535 3.0276 2.3902 2.3372 1.3698 1.3698 1.7274 1.7274 1.0986 1.0986 1.1035 0.8156 0.8156 0.9130 0.7657 0.7657 0.5834 0.5834 0.5886 0.5401 0.1131 0.3920 0.3920 0.1648 0.1661 0.1728 0.1723 0.3685 0.3562 0.2112 0.3237 0.3086 0.3086 0.2990 0.2751 0.2686 0.2564 0.2404 0.2438 0.2471 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.69560200 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399914.13296476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03589666 PAW double counting = 62785.93650409 -61165.76588619 entropy T*S EENTRO = 0.00265930 eigenvalues EBANDS = -2637.17173597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87401120 eV energy without entropy = -416.87667049 energy(sigma->0) = -416.87489763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2695 total energy-change (2. order) :-0.4075648E-04 (-0.2023088E-07) number of electron 674.0000015 magnetization -0.0006360 augmentation part 200.1807458 magnetization 0.0000506 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.209544 electrons x Angstroem Tr[quadrupol] -14407.287428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001285 eV added-field ion interaction 15.050430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12076E-03 rms(broyden)= 0.11850E-03 rms(prec ) = 0.12449E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 11.8908 9.1097 5.1795 3.0632 2.3225 2.3225 1.3078 1.3078 1.6753 1.6753 1.4757 1.4757 1.0778 0.8118 0.8118 0.9142 0.7954 0.6727 0.6582 0.5889 0.5889 0.5786 0.5216 0.1124 0.3853 0.3853 0.1648 0.1660 0.1723 0.1728 0.1947 0.3549 0.3401 0.3173 0.3097 0.2998 0.2810 0.2751 0.2681 0.2366 0.2544 0.2420 0.2474 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.70132564 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399914.13562441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03590906 PAW double counting = 62785.93128418 -61165.76070590 entropy T*S EENTRO = 0.00265966 eigenvalues EBANDS = -2637.17481385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87405195 eV energy without entropy = -416.87671162 energy(sigma->0) = -416.87493851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2705 total energy-change (2. order) :-0.5123847E-04 (-0.2175207E-07) number of electron 674.0000015 magnetization -0.0004958 augmentation part 200.1807511 magnetization -0.0000671 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.209646 electrons x Angstroem Tr[quadrupol] -14407.284927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001286 eV added-field ion interaction 15.057772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99129E-04 rms(broyden)= 0.96361E-04 rms(prec ) = 0.10689E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2861 11.7642 6.6759 6.6759 2.7062 2.3438 2.3438 1.9076 1.4089 1.4089 1.3259 0.8501 0.8501 0.9049 0.8213 0.7557 0.7557 0.6489 0.6489 0.5261 0.5261 0.5620 0.4264 0.1137 0.4030 0.3537 0.3431 0.1726 0.1647 0.1658 0.1881 0.3222 0.3084 0.2979 0.2739 0.2673 0.2342 0.2579 0.2512 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.70866600 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399914.12812536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03585908 PAW double counting = 62785.92860234 -61165.75816349 entropy T*S EENTRO = 0.00265798 eigenvalues EBANDS = -2637.18951342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87410319 eV energy without entropy = -416.87676118 energy(sigma->0) = -416.87498919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3059 total energy-change (2. order) :-0.5367128E-04 (-0.3956910E-07) number of electron 674.0000015 magnetization -0.0010164 augmentation part 200.1807470 magnetization -0.0007452 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.209718 electrons x Angstroem Tr[quadrupol] -14407.250483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001287 eV added-field ion interaction 14.437235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66191E-04 rms(broyden)= 0.61968E-04 rms(prec ) = 0.68493E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 11.8347 7.0005 7.0005 2.8578 2.5484 2.4038 2.1835 1.4234 1.4234 1.2780 0.8508 0.8508 0.9391 0.9391 0.8175 0.7620 0.6604 0.6604 0.5311 0.5311 0.5873 0.5111 0.4274 0.1176 0.3977 0.3436 0.3544 0.1725 0.1647 0.1658 0.1825 0.3229 0.3085 0.2979 0.2738 0.2665 0.2309 0.2555 0.2491 0.2432 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.08812813 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399914.12187060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03581565 PAW double counting = 62785.91925258 -61165.74883497 entropy T*S EENTRO = 0.00265921 eigenvalues EBANDS = -2636.57522053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87415686 eV energy without entropy = -416.87681607 energy(sigma->0) = -416.87504327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2823 total energy-change (2. order) :-0.3270513E-04 (-0.2553626E-07) number of electron 674.0000015 magnetization -0.0007085 augmentation part 200.1807514 magnetization -0.0004033 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.209777 electrons x Angstroem Tr[quadrupol] -14407.027035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001287 eV added-field ion interaction 10.059982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64462E-04 rms(broyden)= 0.60122E-04 rms(prec ) = 0.63523E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3368 11.8546 7.5213 7.5213 3.4652 2.6476 2.3770 2.1527 1.4240 1.4240 1.2786 1.2786 0.8648 0.8648 0.9390 0.8167 0.7451 0.7451 0.5244 0.5244 0.6292 0.6292 0.5896 0.1167 0.4308 0.4029 0.1647 0.1658 0.1725 0.1797 0.3552 0.3438 0.3253 0.3084 0.3009 0.3009 0.2279 0.2733 0.2678 0.2550 0.2432 0.2432 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.71087527 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399914.11820691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03577276 PAW double counting = 62785.92131987 -61165.75094981 entropy T*S EENTRO = 0.00265851 eigenvalues EBANDS = -2632.20157294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87418957 eV energy without entropy = -416.87684808 energy(sigma->0) = -416.87507574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.1528128E-04 (-0.1916494E-07) number of electron 674.0000015 magnetization -0.0008280 augmentation part 200.1807408 magnetization -0.0006354 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.209705 electrons x Angstroem Tr[quadrupol] -14406.962764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001287 eV added-field ion interaction 8.805182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77037E-04 rms(broyden)= 0.73441E-04 rms(prec ) = 0.10485E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3490 11.9063 8.5836 7.5554 3.5802 2.6481 2.3618 2.1414 1.6153 1.3666 1.2723 1.2723 0.8633 0.8633 0.9354 0.8576 0.7348 0.7348 0.7034 0.6407 0.6196 0.5127 0.5127 0.4591 0.1014 0.4129 0.4020 0.1648 0.1657 0.1725 0.1787 0.3550 0.3439 0.3240 0.3082 0.2993 0.2239 0.2853 0.2716 0.2666 0.2419 0.2517 0.2517 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.45607560 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399914.11738341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03577950 PAW double counting = 62785.92895563 -61165.75858507 entropy T*S EENTRO = 0.00265847 eigenvalues EBANDS = -2630.94761925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87420485 eV energy without entropy = -416.87686332 energy(sigma->0) = -416.87509101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2260 total energy-change (2. order) :-0.4594403E-05 (-0.6124050E-08) number of electron 674.0000015 magnetization -0.0008280 augmentation part 200.1807408 magnetization -0.0006354 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.209663 electrons x Angstroem Tr[quadrupol] -14406.930896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001286 eV added-field ion interaction 8.177870 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.82876389 Ewald energy TEWEN = 350087.57528036 -Hartree energ DENC = -399914.11818352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03577841 PAW double counting = 62785.93046635 -61165.76010643 entropy T*S EENTRO = 0.00265856 eigenvalues EBANDS = -2630.31950038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87420945 eV energy without entropy = -416.87686800 energy(sigma->0) = -416.87509563 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0111 2 -74.0097 3 -74.0117 4 -74.0081 5 -74.0069 6 -73.9906 7 -74.0087 8 -74.0065 9 -73.9918 10 -74.0073 11 -74.0091 12 -74.0080 13 -73.9913 14 -74.0060 15 -74.0065 16 -73.9919 17 -74.5111 18 -74.5036 19 -74.5106 20 -74.4935 21 -74.5094 22 -74.4944 23 -74.5051 24 -74.4745 25 -74.5103 26 -74.5127 27 -74.4960 28 -74.4819 29 -74.5255 30 -74.5204 31 -74.4777 32 -74.5215 33 -74.4724 34 -74.4634 35 -74.4847 36 -74.4764 37 -74.4743 38 -74.4794 39 -74.4800 40 -74.4742 41 -74.4745 42 -74.4838 43 -74.4809 44 -74.4797 45 -74.4782 46 -74.4836 47 -74.4804 48 -74.4720 49 -74.0216 50 -73.9512 51 -74.2893 52 -73.9585 53 -73.9539 54 -73.9731 55 -73.9480 56 -73.9884 57 -73.9522 58 -73.9534 59 -73.9688 60 -73.9824 61 -73.9822 62 -73.9668 63 -73.9892 64 -73.9817 65 -41.5472 66 -41.2687 67 -40.0080 68 -40.8191 69 -78.2163 70 -77.3471 71 -75.7558 72 -76.2205 73 -94.1248 E-fermi : -0.3133 XC(G=0): -5.1553 alpha+bet : -5.3717 Fermi energy: -0.3133289642 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5625 1.00000 2 -22.7445 1.00000 3 -21.6653 1.00000 4 -20.7998 1.00000 5 -10.3367 1.00000 6 -10.1958 1.00000 7 -9.9400 1.00000 8 -9.6586 1.00000 9 -8.5930 1.00000 10 -8.1118 1.00000 11 -8.1064 1.00000 12 -8.1042 1.00000 13 -8.0997 1.00000 14 -8.0940 1.00000 15 -8.0921 1.00000 16 -7.8689 1.00000 17 -7.4643 1.00000 18 -7.4088 1.00000 19 -7.2092 1.00000 20 -7.1703 1.00000 21 -7.1661 1.00000 22 -7.1261 1.00000 23 -7.0282 1.00000 24 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overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.67812 E6 (eV) : -19.9075 E8 (eV) : -17.7707 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385658.02164384871.75732************ -224.15061 369.82574 158.70282 Hartree395797.78467395191.45000************ -81.44054 235.15713 190.75684 E(xc) -2992.23540 -2993.01716 -3011.51472 -0.53581 0.47649 -0.17345 Local ************************799342.26208 275.19028 -595.46679 -361.71857 n-local 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length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.345E+00 -.162E+00 0.287E+04 0.349E+00 0.165E+00 -.287E+04 -.112E-01 0.387E-02 -.118E+01 0.807E-04 0.129E-03 -.132E-02 -.901E-01 -.837E-01 0.287E+04 0.871E-01 0.924E-01 -.287E+04 0.993E-03 -.118E-01 -.118E+01 0.134E-03 0.629E-04 -.124E-02 -.513E+00 -.568E+00 0.287E+04 0.507E+00 0.568E+00 -.287E+04 0.105E-01 0.671E-02 -.118E+01 -.116E-03 -.766E-04 -.130E-02 -.185E+00 -.506E+00 0.287E+04 0.183E+00 0.512E+00 -.287E+04 -.347E-03 -.193E-02 -.124E+01 0.333E-05 -.136E-03 -.132E-02 -.210E+00 0.395E-01 0.287E+04 0.207E+00 -.586E-01 -.287E+04 -.117E-01 0.146E-01 -.120E+01 0.187E-03 0.901E-04 -.133E-02 -.516E+00 -.312E-02 0.287E+04 0.458E+00 -.202E-01 -.287E+04 0.283E-01 0.131E-01 -.123E+01 -.467E-04 -.386E-04 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0.596E+01 -.340E+01 0.545E-04 0.111E-03 0.657E-03 ----------------------------------------------------------------------------------------------- -.163E+02 0.117E+01 0.424E+02 -.327E-12 -.483E-12 -.239E-10 0.163E+02 -.117E+01 -.422E+02 0.356E-03 0.301E-03 -.154E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08696 6.40106 0.00000 -0.007372 0.007166 -0.240323 9.70109 8.80144 0.00000 -0.001889 -0.003087 -0.242482 8.31523 6.40106 0.00000 0.004540 0.006854 -0.237451 6.92937 8.80144 0.00000 -0.001871 0.003790 -0.274079 12.47282 4.00067 0.00000 -0.014738 -0.004450 -0.238351 11.08696 1.60029 0.00000 -0.029427 -0.010423 -0.278222 9.70109 4.00067 0.00000 -0.003032 -0.001148 -0.272666 2.77178 1.60029 0.00000 -0.012048 -0.003297 -0.239800 15.24454 8.80144 0.00000 -0.002895 0.029091 -0.269206 13.85868 6.40106 0.00000 -0.005869 0.020919 -0.239135 12.47282 8.80144 0.00000 -0.000261 0.004991 -0.271034 5.54351 6.40106 0.00000 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-0.073875 0.025720 0.250333 0.00000 0.00000 2.26306 -0.006314 0.019423 0.205106 5.53375 3.19798 4.53556 -0.005280 0.007122 -0.010167 4.15975 5.58857 4.54132 0.001078 -0.008120 -0.000475 2.78475 3.20182 4.54985 0.005210 0.004388 -0.007006 12.47326 5.59683 4.52311 0.006149 -0.005895 0.012846 6.93547 0.79626 4.51643 -0.001088 0.006457 0.019339 11.09122 7.99597 4.52081 0.006257 0.007045 0.008261 4.15892 0.79078 4.52058 0.001122 0.012903 0.016196 13.86384 7.99712 4.51551 0.001934 -0.000171 0.020217 9.70259 5.59328 4.52427 0.002059 -0.008936 0.006651 8.32188 3.18915 4.51020 -0.003815 -0.002623 0.017553 6.93402 5.60029 4.51689 -0.008322 -0.009971 0.012782 11.09189 3.19309 4.51620 -0.000251 -0.003490 0.021201 8.31584 7.99578 4.52219 -0.007574 0.006936 0.009268 1.38581 0.79722 4.51574 -0.001765 0.006293 0.015480 5.54201 8.00000 4.51320 -0.004060 -0.000429 0.022632 9.70359 0.79443 4.52703 0.002296 0.006434 0.010836 6.95747 3.98579 6.78064 -0.009807 0.019882 0.072226 5.55664 1.56486 6.81337 -0.009349 0.018337 0.004800 4.15936 3.98157 6.88645 0.007722 -0.004400 -0.159475 8.32288 1.58473 6.83389 0.002383 0.004433 -0.009852 5.55914 6.40912 6.81130 -0.004757 -0.029476 0.016022 15.24826 8.79098 6.82720 0.003816 0.009356 -0.020994 13.85103 6.40509 6.82006 0.007534 -0.014292 -0.007829 12.47875 8.78771 6.82444 -0.004047 -0.001310 -0.022330 2.76596 1.56601 6.81614 0.010288 0.018069 -0.000369 12.45425 3.99078 6.82029 0.019386 -0.001991 -0.009015 11.08928 1.58742 6.82674 -0.008595 -0.005366 -0.015056 9.70858 3.98790 6.82905 -0.009544 0.003859 -0.016005 9.70525 8.78233 6.82559 -0.004525 0.001047 -0.019748 8.32343 6.39107 6.83734 -0.008781 -0.010988 0.007470 6.93280 8.78819 6.82374 0.001704 -0.002096 -0.022474 11.08690 6.39078 6.82812 -0.001562 -0.000457 -0.019941 7.21962 3.38963 9.60778 0.190145 -0.326079 0.001928 7.21541 4.88766 9.25646 0.173105 0.311781 -0.505523 5.18778 4.14095 9.39224 -0.534823 -0.020884 -0.175647 3.78756 4.90821 9.32032 -0.033575 0.027412 0.041639 6.78358 4.23188 9.85099 -0.650787 0.088712 -2.421810 4.21480 4.05281 9.11561 0.260108 -0.012768 0.179787 8.46189 4.45815 11.73313 1.800594 0.767455 0.049547 6.44701 5.67822 12.50101 -1.245408 4.141241 1.300702 7.04875 4.58873 11.88804 0.011473 -4.971533 1.534486 ----------------------------------------------------------------------------------- total drift: 0.000181 0.000329 -0.001803 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.5523271579 eV energy without entropy= -454.5549857156 energy(sigma->0) = -454.55321334 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.218 7.204 7.798 2 0.377 0.218 7.204 7.798 3 0.377 0.218 7.204 7.798 4 0.377 0.218 7.205 7.799 5 0.377 0.218 7.204 7.798 6 0.377 0.217 7.206 7.800 7 0.377 0.218 7.204 7.799 8 0.377 0.218 7.204 7.799 9 0.377 0.217 7.206 7.800 10 0.377 0.218 7.204 7.799 11 0.377 0.218 7.205 7.799 12 0.377 0.218 7.204 7.799 13 0.376 0.217 7.206 7.800 14 0.377 0.218 7.204 7.799 15 0.376 0.218 7.204 7.799 16 0.378 0.218 7.204 7.799 17 0.367 0.277 7.198 7.843 18 0.367 0.277 7.199 7.843 19 0.367 0.277 7.198 7.842 20 0.366 0.275 7.199 7.840 21 0.367 0.277 7.199 7.843 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.276 7.203 7.844 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.844 27 0.366 0.276 7.199 7.841 28 0.366 0.276 7.202 7.844 29 0.368 0.278 7.197 7.842 30 0.367 0.277 7.197 7.842 31 0.366 0.276 7.203 7.845 32 0.367 0.278 7.197 7.842 33 0.366 0.273 7.197 7.835 34 0.365 0.271 7.197 7.833 35 0.365 0.272 7.193 7.830 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.837 41 0.365 0.271 7.198 7.834 42 0.366 0.273 7.198 7.838 43 0.366 0.273 7.198 7.838 44 0.365 0.273 7.198 7.836 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.239 7.168 7.760 52 0.376 0.215 7.204 7.794 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.791 60 0.376 0.216 7.202 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.216 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.620 0.354 2.124 66 1.146 0.633 0.350 2.129 67 1.123 0.693 0.324 2.140 68 1.168 0.623 0.349 2.140 69 0.149 0.644 0.000 0.793 70 0.147 0.639 0.000 0.786 71 0.154 0.630 0.000 0.784 72 0.154 0.633 0.000 0.788 73 0.522 0.708 0.139 1.368 -------------------------------------------------- tot 29.44 21.56 462.38 513.38 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 0.000 0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 -0.000 69 0.000 -0.000 -0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5857.407 User time (sec): 4587.735 System time (sec): 1269.672 Elapsed time (sec): 5859.455 Maximum memory used (kb): 209396. Average memory used (kb): N/A Minor page faults: 560982 Major page faults: 9 Voluntary context switches: 3195