vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.03 00:10:18 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.77 18 2.77 19 2.78 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.77 21 2.77 19 2.78 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.77 26 2.77 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 3 2.77 6 2.77 32 2.78 23 2.78 26 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 16 2.77 6 2.77 10 2.77 18 2.77 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.77 32 2.77 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.77 24 2.78 22 2.78 9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.77 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 28 2.77 17 2.77 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.77 28 2.77 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.78 29 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.77 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.77 21 2.77 22 2.78 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.77 1 2.77 11 2.78 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77 20 2.77 5 2.77 1 2.77 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 41 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.78 5 2.78 10 2.78 34 2.78 35 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.77 15 2.77 11 2.78 22 0.250 0.250 0.078- 20 2.77 24 2.77 39 2.77 27 2.77 31 2.77 33 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 2.78 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.77 8 2.77 4 2.78 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.77 3 2.77 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.77 12 2.77 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.78 14 2.78 12 2.78 34 2.78 33 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.77 12 2.77 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 48 2.77 6 2.77 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.77 14 2.77 13 2.78 33 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 6 2.77 9 2.77 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 37 2.78 31 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 20 2.79 58 2.79 57 2.79 24 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 19 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 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- 19 2.76 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 32 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.79 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 1.55 67 2.18 66 0.396 0.509 0.318- 69 0.98 65 1.55 67 2.17 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.60 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63 69 0.391 0.441 0.338- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.465 0.404- 72 0.285 0.593 0.430- 73 0.398 0.475 0.410- 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) 0.666655620 0.666675420 0.999926010 0.416667050 0.916663670 0.999925170 0.416667240 0.666675410 0.999926580 0.166662200 0.916672230 0.999914180 0.916657810 0.416663670 0.999928740 0.916647960 0.166660060 0.999913990 0.666665330 0.416665560 0.999915030 0.166657410 0.166666680 0.999927820 0.916650310 0.916694330 0.999916470 0.916652190 0.666685890 0.999927960 0.666663890 0.916672950 0.999915900 0.166659820 0.666683380 0.999928200 0.666688220 0.166659190 0.999914540 0.416677310 0.416666580 0.999927920 0.416678610 0.166660140 0.999928220 0.166662410 0.416670040 0.999921210 0.750004950 0.749968310 0.077961610 0.750006400 0.500007140 0.077959120 0.500004690 0.749986840 0.077978700 0.000068780 0.499947230 0.078006840 0.499983130 0.999989260 0.077959830 0.249949430 0.250051290 0.077999860 0.250016270 0.999997680 0.077955330 0.000058140 0.250044220 0.077983720 0.499995990 0.500014090 0.077954690 0.250013830 0.749994060 0.077956910 0.249962730 0.499959750 0.077990080 0.000037560 0.749911900 0.077969340 0.750034880 0.249964150 0.077957700 0.750006670 0.000010930 0.077957900 0.499923200 0.250021960 0.077967470 0.999986200 0.000015420 0.077952910 0.332582030 0.333073350 0.156121840 0.084169310 0.582045860 0.156322940 0.084437640 0.333471250 0.156616880 0.833592150 0.582903130 0.155700620 0.584081770 0.082935060 0.155470970 0.583998490 0.832785510 0.155618350 0.333931620 0.082368930 0.155614390 0.834017470 0.832899190 0.155438950 0.583872660 0.582528170 0.155736600 0.584523450 0.332146180 0.155255800 0.333785150 0.583260120 0.155485020 0.834167120 0.332555330 0.155464130 0.333665590 0.832765340 0.155665960 0.083472610 0.083033870 0.155446260 0.083262900 0.833198660 0.155359760 0.833855200 0.082744510 0.155832540 0.419958160 0.415133680 0.233405110 0.419677020 0.162998910 0.234522820 0.167821880 0.414675970 0.236989140 0.668163440 0.165054470 0.235224050 0.167663880 0.667482010 0.234452870 0.917544050 0.915588500 0.234989790 0.915778620 0.667075870 0.234748140 0.667911780 0.915238960 0.234894470 0.167924980 0.163117850 0.234617550 0.915522550 0.415636800 0.234756940 0.917540400 0.165324240 0.234976600 0.667994860 0.415342910 0.235055270 0.418030330 0.914680410 0.234934890 0.417923180 0.665618670 0.235347900 0.167668460 0.915286830 0.234870110 0.667194090 0.665598170 0.235021980 0.474981660 0.352820610 0.330673100 0.396345400 0.509453530 0.318425310 0.251963990 0.431305230 0.323232220 0.086010810 0.511261780 0.320822000 0.390962330 0.440684750 0.338401030 0.169131070 0.422142310 0.313808950 0.531781900 0.464941540 0.403903920 0.284796650 0.593118130 0.430278090 0.397791280 0.475403420 0.410008160 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) 0.66665562 0.66667542 0.99992601 0.41666705 0.91666367 0.99992517 0.41666724 0.66667541 0.99992658 0.16666220 0.91667223 0.99991418 0.91665781 0.41666367 0.99992874 0.91664796 0.16666006 0.99991399 0.66666533 0.41666556 0.99991503 0.16665741 0.16666668 0.99992782 0.91665031 0.91669433 0.99991647 0.91665219 0.66668589 0.99992796 0.66666389 0.91667295 0.99991590 0.16665982 0.66668338 0.99992820 0.66668822 0.16665919 0.99991454 0.41667731 0.41666658 0.99992792 0.41667861 0.16666014 0.99992822 0.16666241 0.41667004 0.99992121 0.75000495 0.74996831 0.07796161 0.75000640 0.50000714 0.07795912 0.50000469 0.74998684 0.07797870 0.00006878 0.49994723 0.07800684 0.49998313 0.99998926 0.07795983 0.24994943 0.25005129 0.07799986 0.25001627 0.99999768 0.07795533 0.00005814 0.25004422 0.07798372 0.49999599 0.50001409 0.07795469 0.25001383 0.74999406 0.07795691 0.24996273 0.49995975 0.07799008 0.00003756 0.74991190 0.07796934 0.75003488 0.24996415 0.07795770 0.75000667 0.00001093 0.07795790 0.49992320 0.25002196 0.07796747 0.99998620 0.00001542 0.07795291 0.33258203 0.33307335 0.15612184 0.08416931 0.58204586 0.15632294 0.08443764 0.33347125 0.15661688 0.83359215 0.58290313 0.15570062 0.58408177 0.08293506 0.15547097 0.58399849 0.83278551 0.15561835 0.33393162 0.08236893 0.15561439 0.83401747 0.83289919 0.15543895 0.58387266 0.58252817 0.15573660 0.58452345 0.33214618 0.15525580 0.33378515 0.58326012 0.15548502 0.83416712 0.33255533 0.15546413 0.33366559 0.83276534 0.15566596 0.08347261 0.08303387 0.15544626 0.08326290 0.83319866 0.15535976 0.83385520 0.08274451 0.15583254 0.41995816 0.41513368 0.23340511 0.41967702 0.16299891 0.23452282 0.16782188 0.41467597 0.23698914 0.66816344 0.16505447 0.23522405 0.16766388 0.66748201 0.23445287 0.91754405 0.91558850 0.23498979 0.91577862 0.66707587 0.23474814 0.66791178 0.91523896 0.23489447 0.16792498 0.16311785 0.23461755 0.91552255 0.41563680 0.23475694 0.91754040 0.16532424 0.23497660 0.66799486 0.41534291 0.23505527 0.41803033 0.91468041 0.23493489 0.41792318 0.66561867 0.23534790 0.16766846 0.91528683 0.23487011 0.66719409 0.66559817 0.23502198 0.47498166 0.35282061 0.33067310 0.39634540 0.50945353 0.31842531 0.25196399 0.43130523 0.32323222 0.08601081 0.51126178 0.32082200 0.39096233 0.44068475 0.33840103 0.16913107 0.42214231 0.31380895 0.53178190 0.46494154 0.40390392 0.28479665 0.59311813 0.43027809 0.39779128 0.47540342 0.41000816 position of ions in cartesian coordinates (Angst): 11.08682605 6.40110875 29.05026041 9.70102514 8.80138019 29.05023601 8.31522982 6.40110865 29.05027697 6.92929382 8.80146238 29.04991672 12.47264770 4.00061166 29.05033973 11.08665598 1.60019274 29.04991120 9.70101655 4.00062981 29.04994142 2.77162245 1.60025630 29.05031300 15.24445951 8.80167457 29.04998325 13.85857106 6.40120927 29.05031706 12.47276655 8.80146929 29.04996669 5.54346674 6.40118517 29.05032404 8.31537251 1.60018439 29.04992718 6.92943002 4.00063961 29.05031590 5.54354623 1.60019351 29.05032462 4.15755901 4.00067283 29.05012096 12.47264171 7.20084851 2.26497266 11.08701054 4.80083708 2.26490032 9.70101655 7.20102643 2.26546916 2.77219503 4.80026185 2.26628670 11.08665343 9.60143393 2.26492094 4.15731116 2.40087673 2.26608391 8.31534252 9.60151477 2.26479021 1.38675222 2.40080884 2.26561501 8.31520865 4.80090381 2.26477162 6.92943290 7.20109575 2.26483611 5.54281367 4.80038206 2.26579978 4.15751555 7.20030689 2.26519723 9.70122548 2.40004005 2.26485906 8.31530954 0.00010494 2.26486487 6.92858276 2.40059511 2.26514291 11.08683248 0.00014806 2.26471990 5.53367917 3.19801611 4.53571571 4.15971885 5.58853489 4.54155815 2.78473287 3.20183656 4.55009781 12.47324716 5.59676600 4.52347825 6.93540253 0.79630405 4.51680636 11.09123769 7.99602093 4.52108811 4.15887452 0.79086833 4.52097306 13.86380330 7.99711243 4.51587611 9.70255358 5.59316581 4.52452356 8.32178878 3.18911385 4.51055516 6.93391589 5.60019365 4.51721455 11.09183129 3.19304232 4.51660765 8.31571005 7.99582727 4.52247129 1.38574659 0.79725278 4.51608848 5.54192256 7.99998780 4.51357545 9.70355927 0.79447448 4.52731084 6.95730692 3.98592141 6.78098095 5.55649346 1.56504007 6.81345312 4.15935991 3.98152669 6.88510566 8.32283244 1.58477661 6.83382554 5.55902582 6.40885325 6.81142090 15.24823820 8.79105691 6.82701972 13.85104771 6.40495368 6.81999921 12.47865253 8.78770078 6.82425045 2.76600311 1.56618208 6.81620526 12.45436878 3.99075213 6.82025487 11.08914532 1.58736682 6.82663652 9.70842487 3.98793034 6.82892208 9.70514558 8.78233785 6.82542475 8.32329632 6.39096232 6.83742368 6.93277023 8.78816041 6.82354273 11.08682433 6.39076549 6.82795492 7.22191758 3.38762016 9.60685048 7.21837199 4.89153694 9.25102266 5.18441854 4.14119315 9.39067498 3.78774736 4.90889892 9.32065228 6.77747413 4.23125095 9.83136547 4.21526405 4.05321503 9.11690628 8.47319293 4.46415342 11.73438228 6.44543268 5.69484570 12.50061548 7.04564723 4.56460355 11.91172517 -------------------------------------------------------------------------------------------------------- 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) : 0.4225045E+04 (-0.2538865E+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] -14407.841635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793140 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400478.10584333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60389882 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00088020 eigenvalues EBANDS = 2456.87261254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.04495525 eV energy without entropy = 4225.04407505 energy(sigma->0) = 4225.04466185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4329094E+04 (-0.3930585E+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] -14407.841635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793140 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400478.10584333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60389882 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00136667 eigenvalues EBANDS = -1872.21884723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.04875138 eV energy without entropy = -104.04738472 energy(sigma->0) = -104.04829583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3219739E+03 (-0.3014419E+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] -14407.841635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793140 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400478.10584333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60389882 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01365016 eigenvalues EBANDS = -2194.20776198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.02264932 eV energy without entropy = -426.03629947 energy(sigma->0) = -426.02719937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8460019E+01 (-0.8356458E+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] -14407.841635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793140 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400478.10584333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60389882 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01665539 eigenvalues EBANDS = -2202.67078632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.48266842 eV energy without entropy = -434.49932381 energy(sigma->0) = -434.48822021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2862836E+00 (-0.2854957E+00) number of electron 674.0000014 magnetization 69.8080229 augmentation part 188.7118348 magnetization 54.4644479 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14407.841635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10238E+02 rms(broyden)= 0.10238E+02 rms(prec ) = 0.10303E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793140 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400478.10584333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60389882 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01658292 eigenvalues EBANDS = -2202.95699743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.76895200 eV energy without entropy = -434.78553492 energy(sigma->0) = -434.77447964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.5518916E+02 (-0.1096117E+02) number of electron 674.0000015 magnetization 66.4398746 augmentation part 198.5889997 magnetization 48.6861797 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.305509 electrons x Angstroem Tr[quadrupol] -14397.599903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002731 eV added-field ion interaction 5.534873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69446E+01 rms(broyden)= 0.69444E+01 rms(prec ) = 0.72063E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0571 1.0571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.18432243 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399737.04868630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.92148322 PAW double counting = 52306.45659971 -50598.07013360 entropy T*S EENTRO = 0.00653096 eigenvalues EBANDS = -2812.20346351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.57979517 eV energy without entropy = -379.58632613 energy(sigma->0) = -379.58197216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10528 total energy-change (2. order) :-0.2417204E+03 (-0.2615114E+02) number of electron 674.0000014 magnetization 64.4277268 augmentation part 188.7056453 magnetization 46.7027976 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -4.186176 electrons x Angstroem Tr[quadrupol] -14414.043450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.512670 eV added-field ion interaction -88.330527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11684E+02 rms(broyden)= 0.11684E+02 rms(prec ) = 0.14671E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7831 1.3071 0.2591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1264.80898296 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400497.30325475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.11668756 PAW double counting = 57617.60487821 -55954.55566088 entropy T*S EENTRO = -0.02363571 eigenvalues EBANDS = -2141.12170545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -621.30015615 eV energy without entropy = -621.27652044 energy(sigma->0) = -621.29227758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10297 total energy-change (2. order) : 0.9933001E+02 (-0.1153631E+02) number of electron 674.0000016 magnetization 62.5260611 augmentation part 198.2127352 magnetization 48.5990016 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.661643 electrons x Angstroem Tr[quadrupol] -14415.314707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.392243 eV added-field ion interaction 131.887441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91725E+01 rms(broyden)= 0.91717E+01 rms(prec ) = 0.11092E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7264 1.5941 0.4100 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1485.14737829 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400108.69254962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.67399117 PAW double counting = 60159.01705733 -58524.93670101 entropy T*S EENTRO = 0.00673687 eigenvalues EBANDS = -2623.35961007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -521.97014512 eV energy without entropy = -521.97688199 energy(sigma->0) = -521.97239074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) : 0.1312232E+03 (-0.5445727E+01) number of electron 674.0000015 magnetization 60.1331060 augmentation part 201.7579028 magnetization 46.6959296 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.322890 electrons x Angstroem Tr[quadrupol] -14399.699308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003050 eV added-field ion interaction -10.666682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41782E+01 rms(broyden)= 0.41770E+01 rms(prec ) = 0.53555E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7645 1.8735 0.6169 0.4294 0.1383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.98244813 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399744.60398433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.70276435 PAW double counting = 61951.42616110 -60336.09961104 entropy T*S EENTRO = -0.03075767 eigenvalues EBANDS = -2698.29749660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.74692414 eV energy without entropy = -390.71616647 energy(sigma->0) = -390.73667158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10094 total energy-change (2. order) : 0.3405504E+01 (-0.2687922E+01) number of electron 674.0000016 magnetization 58.7978947 augmentation part 200.7695172 magnetization 41.3391896 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.307296 electrons x Angstroem Tr[quadrupol] -14413.402543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002763 eV added-field ion interaction 11.985246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38532E+01 rms(broyden)= 0.38529E+01 rms(prec ) = 0.47986E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7342 2.0344 0.7323 0.3849 0.3849 0.1347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.63466388 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400110.48000524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.98299033 PAW double counting = 62300.56462911 -60678.53088811 entropy T*S EENTRO = -0.00231194 eigenvalues EBANDS = -2357.68404985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.34141991 eV energy without entropy = -387.33910797 energy(sigma->0) = -387.34064927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9950 total energy-change (2. order) : 0.9928015E+01 (-0.1021759E+01) number of electron 674.0000015 magnetization 57.2465586 augmentation part 200.9322413 magnetization 40.0994740 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.564503 electrons x Angstroem Tr[quadrupol] -14408.508936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009323 eV added-field ion interaction -11.911302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17824E+01 rms(broyden)= 0.17821E+01 rms(prec ) = 0.20758E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6977 2.0501 0.6967 0.6967 0.1337 0.3046 0.3046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.73155520 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400025.21058139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.64100339 PAW double counting = 62732.20583530 -61113.78638508 entropy T*S EENTRO = -0.00384946 eigenvalues EBANDS = -2405.16453478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.41340490 eV energy without entropy = -377.40955544 energy(sigma->0) = -377.41212174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10066 total energy-change (2. order) :-0.2184410E+01 (-0.2516606E+00) number of electron 674.0000016 magnetization 56.2086058 augmentation part 200.7841846 magnetization 39.3578389 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.284066 electrons x Angstroem Tr[quadrupol] -14409.968797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002361 eV added-field ion interaction 8.536584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17770E+01 rms(broyden)= 0.17768E+01 rms(prec ) = 0.22125E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6794 2.0414 0.7463 0.7463 0.4650 0.3783 0.1330 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.18640391 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400058.65475417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.20221068 PAW double counting = 62875.09406015 -61256.52746443 entropy T*S EENTRO = 0.00569824 eigenvalues EBANDS = -2393.07752120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.59781490 eV energy without entropy = -379.60351314 energy(sigma->0) = -379.59971432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) : 0.7318336E+00 (-0.1346852E+00) number of electron 674.0000015 magnetization 54.7536322 augmentation part 200.7974213 magnetization 38.5796914 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.224663 electrons x Angstroem Tr[quadrupol] -14407.371542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001477 eV added-field ion interaction 5.410819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11753E+01 rms(broyden)= 0.11752E+01 rms(prec ) = 0.12411E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6701 2.0471 0.8374 0.8374 0.5828 0.3474 0.3474 0.1331 0.2287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.06152246 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400004.03956883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.18618011 PAW double counting = 62853.06941435 -61234.22671692 entropy T*S EENTRO = -0.00759089 eigenvalues EBANDS = -2444.08277349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.86598129 eV energy without entropy = -378.85839040 energy(sigma->0) = -378.86345100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10335 total energy-change (2. order) :-0.2658360E+01 (-0.7723239E-01) number of electron 674.0000015 magnetization 51.8837739 augmentation part 200.8412832 magnetization 35.9224482 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.276092 electrons x Angstroem Tr[quadrupol] -14405.828032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002230 eV added-field ion interaction 7.473184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10092E+01 rms(broyden)= 0.10092E+01 rms(prec ) = 0.10566E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7092 2.0962 1.0314 1.0314 0.7723 0.4232 0.4232 0.1331 0.2359 0.2359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.12313452 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399973.13235559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.07639862 PAW double counting = 62846.78620740 -61227.69719977 entropy T*S EENTRO = -0.00139874 eigenvalues EBANDS = -2477.85268009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.52434173 eV energy without entropy = -381.52294299 energy(sigma->0) = -381.52387548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10408 total energy-change (2. order) :-0.4265018E+01 (-0.6005357E-01) number of electron 674.0000015 magnetization 49.5071556 augmentation part 200.8249026 magnetization 34.0094827 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.364645 electrons x Angstroem Tr[quadrupol] -14404.892658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003890 eV added-field ion interaction 10.958098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11044E+01 rms(broyden)= 0.11044E+01 rms(prec ) = 0.12818E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7020 2.0621 1.2514 0.8376 0.8376 0.5419 0.5419 0.3402 0.1331 0.2637 0.2101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.60638804 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399965.77089457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40990136 PAW double counting = 62930.42406941 -61311.57679750 entropy T*S EENTRO = -0.01248264 eigenvalues EBANDS = -2490.04309559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.78935957 eV energy without entropy = -385.77687694 energy(sigma->0) = -385.78519869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.2093327E+01 (-0.7182863E-01) number of electron 674.0000015 magnetization 46.1652845 augmentation part 200.5506231 magnetization 30.9047675 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.436696 electrons x Angstroem Tr[quadrupol] -14405.386289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005579 eV added-field ion interaction 13.123319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91086E+00 rms(broyden)= 0.91085E+00 rms(prec ) = 0.10441E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7423 1.9669 1.9669 0.8102 0.8102 0.8208 0.5134 0.1331 0.3458 0.3458 0.2370 0.2152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.76992020 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399995.00629446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.37992071 PAW double counting = 62932.15419168 -61312.50080707 entropy T*S EENTRO = -0.00381403 eigenvalues EBANDS = -2464.84935550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.88268655 eV energy without entropy = -387.87887252 energy(sigma->0) = -387.88141521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11636 total energy-change (2. order) :-0.4647792E+01 (-0.1493181E+00) number of electron 674.0000015 magnetization 43.3206783 augmentation part 200.2035147 magnetization 29.1156950 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.467868 electrons x Angstroem Tr[quadrupol] -14406.437925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006404 eV added-field ion interaction 12.664153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66517E+00 rms(broyden)= 0.66514E+00 rms(prec ) = 0.70787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7654 2.1767 2.1767 0.8815 0.8815 0.8669 0.4860 0.4257 0.4257 0.1331 0.2769 0.2437 0.2105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.30992947 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400039.93035012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.43838863 PAW double counting = 62832.18873762 -61210.81442865 entropy T*S EENTRO = -0.00916979 eigenvalues EBANDS = -2422.88713752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.53047845 eV energy without entropy = -392.52130866 energy(sigma->0) = -392.52742185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11450 total energy-change (2. order) :-0.3751164E+01 (-0.9299767E-01) number of electron 674.0000015 magnetization 38.9344514 augmentation part 200.0974072 magnetization 25.7298848 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.451290 electrons x Angstroem Tr[quadrupol] -14407.423031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005958 eV added-field ion interaction 14.908361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62263E+00 rms(broyden)= 0.62261E+00 rms(prec ) = 0.64686E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7832 2.4305 2.4305 0.9180 0.9180 0.8573 0.5841 0.4584 0.4584 0.1331 0.3090 0.2366 0.2366 0.2106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.55458277 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400064.98020598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.76066618 PAW double counting = 62750.46732219 -61128.40711991 entropy T*S EENTRO = -0.01592454 eigenvalues EBANDS = -2401.83451501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.28164239 eV energy without entropy = -396.26571785 energy(sigma->0) = -396.27633421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11941 total energy-change (2. order) :-0.4119454E+01 (-0.1348655E+00) number of electron 674.0000015 magnetization 36.2475256 augmentation part 200.0985960 magnetization 24.5425464 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.376445 electrons x Angstroem Tr[quadrupol] -14408.446958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004146 eV added-field ion interaction 14.682221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59265E+00 rms(broyden)= 0.59264E+00 rms(prec ) = 0.64675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7979 2.5848 2.5848 1.0172 1.0172 0.6985 0.6985 0.5299 0.5299 0.3988 0.1331 0.3038 0.2511 0.2114 0.2114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.33025529 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400086.46879381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.90132132 PAW double counting = 62664.22695507 -61041.88469796 entropy T*S EENTRO = -0.01890683 eigenvalues EBANDS = -2381.66078153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.40109654 eV energy without entropy = -400.38218971 energy(sigma->0) = -400.39479426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11172 total energy-change (2. order) :-0.1984945E+01 (-0.5215866E-01) number of electron 674.0000015 magnetization 30.9032672 augmentation part 200.0764492 magnetization 20.2669820 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.325887 electrons x Angstroem Tr[quadrupol] -14408.796398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003107 eV added-field ion interaction 11.738004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54898E+00 rms(broyden)= 0.54897E+00 rms(prec ) = 0.59372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8786 3.8489 2.2789 1.2732 1.2732 0.7818 0.7818 0.6510 0.4488 0.4488 0.1331 0.3305 0.2819 0.2364 0.2133 0.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.38707724 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400093.88805013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.49126478 PAW double counting = 62655.32805099 -61033.23992090 entropy T*S EENTRO = -0.01384584 eigenvalues EBANDS = -2371.62416926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.38604119 eV energy without entropy = -402.37219534 energy(sigma->0) = -402.38142591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12431 total energy-change (2. order) :-0.3855924E+01 (-0.1545216E+00) number of electron 674.0000015 magnetization 26.0906347 augmentation part 199.9547613 magnetization 17.7082678 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.237209 electrons x Angstroem Tr[quadrupol] -14409.695067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001646 eV added-field ion interaction 8.543962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52354E+00 rms(broyden)= 0.52353E+00 rms(prec ) = 0.55186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8862 4.2928 2.3541 1.3297 1.3297 0.8080 0.8080 0.6680 0.4659 0.4659 0.1331 0.3398 0.3112 0.2363 0.2363 0.2080 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.19449631 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400111.18637548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.61659514 PAW double counting = 62632.85271014 -61011.11988659 entropy T*S EENTRO = -0.02567444 eigenvalues EBANDS = -2351.74738236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.24196538 eV energy without entropy = -406.21629093 energy(sigma->0) = -406.23340723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12172 total energy-change (2. order) :-0.3047089E+01 (-0.1035239E+00) number of electron 674.0000015 magnetization 24.5878299 augmentation part 199.8755737 magnetization 18.4250539 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.131704 electrons x Angstroem Tr[quadrupol] -14410.206322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000507 eV added-field ion interaction 4.350844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54107E+00 rms(broyden)= 0.54106E+00 rms(prec ) = 0.55625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8499 4.2721 2.2930 1.3093 1.3093 0.8073 0.8073 0.6882 0.3235 0.4695 0.4695 0.1331 0.3532 0.3167 0.2457 0.2457 0.2101 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.00251657 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400116.71296131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.23847081 PAW double counting = 62523.34592335 -60901.18702333 entropy T*S EENTRO = -0.03041401 eigenvalues EBANDS = -2343.11911822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.28905424 eV energy without entropy = -409.25864023 energy(sigma->0) = -409.27891624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10718 total energy-change (2. order) :-0.9097412E+00 (-0.1213601E-01) number of electron 674.0000015 magnetization 26.3810119 augmentation part 199.8520850 magnetization 21.0102230 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.102757 electrons x Angstroem Tr[quadrupol] -14410.433629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000309 eV added-field ion interaction 3.394592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54809E+00 rms(broyden)= 0.54809E+00 rms(prec ) = 0.56362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8919 4.5199 2.2154 1.3826 1.2987 1.2987 0.8256 0.8256 0.7331 0.4866 0.4866 0.1331 0.3604 0.3274 0.2601 0.2601 0.2333 0.2114 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.04646284 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400118.59803074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.48114613 PAW double counting = 62485.85736156 -60863.55505000 entropy T*S EENTRO = -0.02748439 eigenvalues EBANDS = -2340.57675272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.19879540 eV energy without entropy = -410.17131101 energy(sigma->0) = -410.18963394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10546 total energy-change (2. order) : 0.7226368E+00 (-0.1045376E-01) number of electron 674.0000015 magnetization 29.5868513 augmentation part 199.8874158 magnetization 23.1010304 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.129967 electrons x Angstroem Tr[quadrupol] -14410.070449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000494 eV added-field ion interaction 3.905688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54305E+00 rms(broyden)= 0.54305E+00 rms(prec ) = 0.56058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9556 5.0132 2.5934 2.1618 1.3137 1.3137 0.8391 0.8391 0.7709 0.5016 0.5016 0.3726 0.3726 0.1331 0.3168 0.2651 0.2391 0.2113 0.1943 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.55737436 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400115.90887443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.10915279 PAW double counting = 62520.25049307 -60898.02480567 entropy T*S EENTRO = -0.03110828 eigenvalues EBANDS = -2343.60194232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.47615856 eV energy without entropy = -409.44505028 energy(sigma->0) = -409.46578913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12122 total energy-change (2. order) : 0.1072918E+01 (-0.2855472E-01) number of electron 674.0000015 magnetization 33.2584664 augmentation part 199.9420604 magnetization 24.7115397 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.158208 electrons x Angstroem Tr[quadrupol] -14409.555474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000732 eV added-field ion interaction 4.754374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49742E+00 rms(broyden)= 0.49741E+00 rms(prec ) = 0.51448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0567 5.5612 4.4265 2.1054 1.3671 1.3671 0.8463 0.8463 0.7250 0.6304 0.5170 0.5170 0.3960 0.1331 0.3298 0.2888 0.2478 0.2478 0.2108 0.1950 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.40582148 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400111.87017561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.22651604 PAW double counting = 62562.45787755 -60940.25248158 entropy T*S EENTRO = -0.01808753 eigenvalues EBANDS = -2348.52626260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.40324034 eV energy without entropy = -408.38515280 energy(sigma->0) = -408.39721116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11404 total energy-change (2. order) :-0.1120689E+00 (-0.1813501E-01) number of electron 674.0000015 magnetization 34.2455084 augmentation part 199.9494776 magnetization 24.3197765 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.172091 electrons x Angstroem Tr[quadrupol] -14409.381771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000866 eV added-field ion interaction 5.171577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58206E+00 rms(broyden)= 0.58205E+00 rms(prec ) = 0.59179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0123 5.5293 4.5548 2.1063 1.3690 1.3690 0.8467 0.8467 0.7112 0.6420 0.5173 0.5173 0.3964 0.3298 0.1331 0.2893 0.2478 0.2478 0.2108 0.1950 0.1761 0.0219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.82289095 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400112.10958340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.48999182 PAW double counting = 62600.38989689 -60978.30894613 entropy T*S EENTRO = -0.00980769 eigenvalues EBANDS = -2348.96330358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.51530923 eV energy without entropy = -408.50550154 energy(sigma->0) = -408.51204000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10129 total energy-change (2. order) : 0.1864785E+00 (-0.1926865E-02) number of electron 674.0000015 magnetization 24.3071588 augmentation part 199.9459538 magnetization 14.1589134 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.179110 electrons x Angstroem Tr[quadrupol] -14409.304476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000939 eV added-field ion interaction 5.382500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61067E+00 rms(broyden)= 0.61067E+00 rms(prec ) = 0.61944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0135 7.5520 2.0291 1.5351 1.5351 1.4031 1.4031 0.8341 0.8341 0.9074 0.6928 0.5097 0.5097 0.4114 0.1331 0.3352 0.3352 0.2577 0.2577 0.2402 0.2110 0.1950 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.03374199 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400111.70263000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.71083581 PAW double counting = 62610.53338410 -60988.45632860 entropy T*S EENTRO = -0.00907690 eigenvalues EBANDS = -2349.61230906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.32883074 eV energy without entropy = -408.31975384 energy(sigma->0) = -408.32580511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15571 total energy-change (2. order) :-0.2565775E+01 (-0.1539246E+00) number of electron 674.0000015 magnetization 20.3939464 augmentation part 199.9075911 magnetization 14.0320551 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.077071 electrons x Angstroem Tr[quadrupol] -14410.306078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction 2.546036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60652E+00 rms(broyden)= 0.60650E+00 rms(prec ) = 0.61999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1286 9.7799 1.8829 1.8829 2.0341 1.4707 1.4707 0.8380 0.8380 0.9021 0.9021 0.4936 0.4936 0.4882 0.3536 0.3536 0.1331 0.2996 0.2712 0.2442 0.2442 0.2109 0.1950 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.19804280 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400111.79488430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.27873814 PAW double counting = 62517.20996642 -60895.46071617 entropy T*S EENTRO = -0.03126572 eigenvalues EBANDS = -2346.46803891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.89460582 eV energy without entropy = -410.86334010 energy(sigma->0) = -410.88418392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14175 total energy-change (2. order) :-0.1628064E+01 (-0.3559718E-01) number of electron 674.0000015 magnetization 13.8916231 augmentation part 199.8702690 magnetization 9.4769465 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.050860 electrons x Angstroem Tr[quadrupol] -14410.653040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 1.680162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71751E+00 rms(broyden)= 0.71749E+00 rms(prec ) = 0.73984E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2144 12.2917 1.9615 1.9615 2.0676 1.5141 1.5141 0.9812 0.9812 0.8354 0.8354 0.4970 0.4970 0.4929 0.3668 0.3668 0.1331 0.3156 0.2752 0.2461 0.2461 0.2108 0.1950 0.1753 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.33226633 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400105.79003005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.69908800 PAW double counting = 62479.78702469 -60858.19466045 entropy T*S EENTRO = -0.01968785 eigenvalues EBANDS = -2351.51022214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.52266955 eV energy without entropy = -412.50298170 energy(sigma->0) = -412.51610693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14267 total energy-change (2. order) :-0.1068387E+01 (-0.3719116E-01) number of electron 674.0000015 magnetization 8.0120743 augmentation part 199.8872149 magnetization 5.6872334 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.013539 electrons x Angstroem Tr[quadrupol] -14410.867411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.447252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58809E+00 rms(broyden)= 0.58808E+00 rms(prec ) = 0.60794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3055 15.3834 2.0984 1.9275 1.9275 1.4646 1.4646 0.9899 0.9899 0.8249 0.8249 0.5626 0.5626 0.4649 0.4649 0.3990 0.1331 0.3240 0.3240 0.2555 0.2555 0.2408 0.2110 0.1950 0.1769 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09942721 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400087.68949092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43928230 PAW double counting = 62414.33527897 -60792.87076088 entropy T*S EENTRO = 0.00934526 eigenvalues EBANDS = -2368.08769053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.59105669 eV energy without entropy = -413.60040195 energy(sigma->0) = -413.59417178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13229 total energy-change (2. order) :-0.1022064E+01 (-0.1997552E-01) number of electron 674.0000015 magnetization 6.2328827 augmentation part 199.9512030 magnetization 4.8184632 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.010942 electrons x Angstroem Tr[quadrupol] -14410.791826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.361453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36745E+00 rms(broyden)= 0.36745E+00 rms(prec ) = 0.38403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2864 16.0381 2.0819 1.9348 1.9348 1.4180 1.4180 0.9633 0.9633 0.8239 0.8239 0.6069 0.6069 0.4526 0.4526 0.4025 0.1331 0.3110 0.3110 0.2623 0.2623 0.2455 0.2455 0.2108 0.1950 0.1747 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29072336 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400067.52532108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24905922 PAW double counting = 62361.97268977 -60740.59604691 entropy T*S EENTRO = 0.01371787 eigenvalues EBANDS = -2387.19149452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.61312037 eV energy without entropy = -414.62683824 energy(sigma->0) = -414.61769299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10866 total energy-change (2. order) :-0.2180437E+00 (-0.2826605E-02) number of electron 674.0000015 magnetization 5.9239072 augmentation part 199.9815004 magnetization 4.8299272 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.017054 electrons x Angstroem Tr[quadrupol] -14410.650543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.563374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29641E+00 rms(broyden)= 0.29641E+00 rms(prec ) = 0.30781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 16.2527 2.0811 2.0811 1.9855 1.4378 1.4378 0.8882 0.8882 0.8449 0.8449 0.7920 0.7920 0.5004 0.5004 0.4716 0.3869 0.3869 0.1331 0.3193 0.2930 0.2584 0.2522 0.2422 0.2109 0.1950 0.1761 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.08879820 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400057.54673001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96103453 PAW double counting = 62354.17016279 -60732.88295123 entropy T*S EENTRO = 0.00992919 eigenvalues EBANDS = -2396.80495949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.83116410 eV energy without entropy = -414.84109329 energy(sigma->0) = -414.83447383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10555 total energy-change (2. order) :-0.2022628E+00 (-0.1542640E-02) number of electron 674.0000015 magnetization 5.8376384 augmentation part 200.0129677 magnetization 4.8300627 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.004061 electrons x Angstroem Tr[quadrupol] -14410.352160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.134146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26914E+00 rms(broyden)= 0.26914E+00 rms(prec ) = 0.28245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3116 16.8108 2.2654 2.2654 1.6863 1.6863 1.6277 1.0336 1.0336 0.8510 0.8510 0.8714 0.8714 0.5326 0.5326 0.4511 0.4511 0.3708 0.1331 0.3440 0.3182 0.2605 0.2537 0.2417 0.2109 0.2287 0.1950 0.1759 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51803367 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400044.85521584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67590060 PAW double counting = 62377.82936691 -60756.78483716 entropy T*S EENTRO = 0.00860177 eigenvalues EBANDS = -2409.59882876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.03342690 eV energy without entropy = -415.04202867 energy(sigma->0) = -415.03629416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.3388178E+00 (-0.2338975E-02) number of electron 674.0000015 magnetization 4.5718413 augmentation part 200.0483140 magnetization 3.6068883 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.038440 electrons x Angstroem Tr[quadrupol] -14409.799758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 1.269881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22921E+00 rms(broyden)= 0.22921E+00 rms(prec ) = 0.24990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 18.6808 2.0368 2.0368 2.0590 2.0590 1.3803 1.1569 1.1569 0.9355 0.9355 0.7937 0.7937 0.6176 0.6176 0.4851 0.4851 0.3679 0.3679 0.1331 0.3221 0.2724 0.2634 0.2486 0.2434 0.2109 0.1950 0.1845 0.1761 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92201835 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -400022.28195915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16598828 PAW double counting = 62423.43722426 -60802.80596214 entropy T*S EENTRO = 0.00712768 eigenvalues EBANDS = -2432.99023394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37224475 eV energy without entropy = -415.37937243 energy(sigma->0) = -415.37462064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11521 total energy-change (2. order) :-0.3499376E+00 (-0.3121107E-02) number of electron 674.0000015 magnetization 3.1434511 augmentation part 200.0916769 magnetization 2.4264812 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.067960 electrons x Angstroem Tr[quadrupol] -14409.241503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction 4.069985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15406E+00 rms(broyden)= 0.15406E+00 rms(prec ) = 0.16628E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 20.4412 2.1846 2.1846 1.8188 1.8188 1.2782 1.2782 1.3722 1.0357 1.0357 0.7886 0.7886 0.6720 0.6720 0.4839 0.4839 0.4265 0.3699 0.3699 0.1331 0.3168 0.2709 0.2570 0.2496 0.2431 0.2109 0.1950 0.1763 0.1733 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.72203022 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399992.29820698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58698865 PAW double counting = 62443.70493593 -60823.40600361 entropy T*S EENTRO = 0.00600252 eigenvalues EBANDS = -2465.21148101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72218237 eV energy without entropy = -415.72818488 energy(sigma->0) = -415.72418321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11114 total energy-change (2. order) :-0.3064626E+00 (-0.2241520E-02) number of electron 674.0000015 magnetization 2.2266000 augmentation part 200.1282418 magnetization 1.7867359 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.111156 electrons x Angstroem Tr[quadrupol] -14408.545452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000361 eV added-field ion interaction 4.998617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11426E+00 rms(broyden)= 0.11426E+00 rms(prec ) = 0.13137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4143 21.5050 2.2474 2.2474 1.6820 1.6820 1.3868 1.3868 1.5490 1.0389 1.0389 0.7980 0.7980 0.7464 0.7464 0.5333 0.5029 0.5029 0.3760 0.3760 0.1331 0.3245 0.3070 0.2669 0.2545 0.2448 0.2448 0.2109 0.1950 0.1761 0.1724 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.65043576 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399967.88882922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12322666 PAW double counting = 62440.59873540 -60820.41490284 entropy T*S EENTRO = 0.00425916 eigenvalues EBANDS = -2490.27512185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02864501 eV energy without entropy = -416.03290418 energy(sigma->0) = -416.03006473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11164 total energy-change (2. order) :-0.2535526E+00 (-0.1859994E-02) number of electron 674.0000015 magnetization 1.8917115 augmentation part 200.1567990 magnetization 1.6546825 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.159709 electrons x Angstroem Tr[quadrupol] -14407.729526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000746 eV added-field ion interaction 5.276001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10842E+00 rms(broyden)= 0.10841E+00 rms(prec ) = 0.13180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 21.6737 2.4721 2.4721 1.7828 1.4248 1.4248 1.4891 1.4891 1.0101 1.0101 0.8108 0.8108 0.7801 0.7801 0.5233 0.5233 0.5156 0.4341 0.1331 0.3668 0.3555 0.3214 0.2986 0.2635 0.2537 0.2484 0.2434 0.2109 0.1950 0.1761 0.1721 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.92743475 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399943.31458455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.77932497 PAW double counting = 62442.65386855 -60822.49630356 entropy T*S EENTRO = 0.00334094 eigenvalues EBANDS = -2515.00883064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28219763 eV energy without entropy = -416.28553857 energy(sigma->0) = -416.28331127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10966 total energy-change (2. order) :-0.1135134E+00 (-0.1191083E-02) number of electron 674.0000015 magnetization 1.4912091 augmentation part 200.1645007 magnetization 1.3294770 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.199563 electrons x Angstroem Tr[quadrupol] -14407.176950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001165 eV added-field ion interaction 9.569682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88618E-01 rms(broyden)= 0.88616E-01 rms(prec ) = 0.10484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4114 21.9572 2.7898 2.7898 2.1316 1.4875 1.4875 1.1050 1.1050 1.1297 1.1297 0.9320 0.9320 0.8434 0.8434 0.5941 0.5941 0.5124 0.5124 0.3819 0.3643 0.1331 0.3372 0.3126 0.2686 0.2547 0.2522 0.2428 0.2109 0.2277 0.1950 0.1761 0.1720 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.22069744 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399922.75804932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.61808252 PAW double counting = 62450.95012405 -60830.78787779 entropy T*S EENTRO = 0.00243494 eigenvalues EBANDS = -2539.81467480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39571104 eV energy without entropy = -416.39814599 energy(sigma->0) = -416.39652269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11572 total energy-change (2. order) :-0.1377849E+00 (-0.1448999E-02) number of electron 674.0000015 magnetization 1.0183356 augmentation part 200.1696514 magnetization 0.9374550 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.250256 electrons x Angstroem Tr[quadrupol] -14406.335472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001832 eV added-field ion interaction 12.000584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89557E-01 rms(broyden)= 0.89554E-01 rms(prec ) = 0.10080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 22.3569 3.3064 2.5556 2.5556 1.5237 1.5237 1.1898 1.1898 1.1947 1.1947 0.9372 0.9372 0.8089 0.8089 0.5942 0.5942 0.5145 0.5145 0.4002 0.3563 0.3563 0.1331 0.3157 0.2833 0.2589 0.2589 0.2435 0.2435 0.2109 0.1950 0.1695 0.1725 0.1758 0.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.65093235 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399897.79025630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43387419 PAW double counting = 62459.32086122 -60839.12730902 entropy T*S EENTRO = 0.00226732 eigenvalues EBANDS = -2567.19741760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53349592 eV energy without entropy = -416.53576325 energy(sigma->0) = -416.53425170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11693 total energy-change (2. order) :-0.6655462E-01 (-0.1438583E-02) number of electron 674.0000015 magnetization 0.6744672 augmentation part 200.1768779 magnetization 0.6734462 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.297065 electrons x Angstroem Tr[quadrupol] -14405.414329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002582 eV added-field ion interaction 13.358866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63001E-01 rms(broyden)= 0.62998E-01 rms(prec ) = 0.68280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4303 22.8535 3.9875 2.4959 2.4959 1.5408 1.5408 1.3921 1.2513 1.2513 1.1412 0.9257 0.9257 0.7927 0.7927 0.6274 0.5742 0.5742 0.5027 0.5027 0.3732 0.3732 0.1331 0.3328 0.3160 0.2734 0.2630 0.2478 0.2478 0.2421 0.2109 0.1950 0.1761 0.1723 0.1695 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.00846429 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399871.89327076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31957506 PAW double counting = 62462.74632930 -60842.49781489 entropy T*S EENTRO = 0.00208786 eigenvalues EBANDS = -2594.45897332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60005054 eV energy without entropy = -416.60213840 energy(sigma->0) = -416.60074649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.8220109E-01 (-0.6115250E-03) number of electron 674.0000015 magnetization 0.3796821 augmentation part 200.1851209 magnetization 0.4210466 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.311908 electrons x Angstroem Tr[quadrupol] -14404.875009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002846 eV added-field ion interaction 13.095741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50955E-01 rms(broyden)= 0.50954E-01 rms(prec ) = 0.55068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4466 23.1771 4.7033 2.5157 2.5157 1.5270 1.5270 1.6144 1.3175 1.3175 0.9440 0.9440 0.9764 0.8041 0.8041 0.8507 0.6098 0.6098 0.5071 0.5071 0.4394 0.3703 0.3703 0.1331 0.3276 0.3110 0.2706 0.2565 0.2521 0.2425 0.2425 0.2109 0.1950 0.1761 0.1721 0.1696 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.74507502 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399857.61429382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20809843 PAW double counting = 62457.58888314 -60837.29577880 entropy T*S EENTRO = 0.00205960 eigenvalues EBANDS = -2608.48984712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68225163 eV energy without entropy = -416.68431123 energy(sigma->0) = -416.68293816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11595 total energy-change (2. order) :-0.1029426E+00 (-0.9170353E-03) number of electron 674.0000015 magnetization 0.4476610 augmentation part 200.1955684 magnetization 0.5011854 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.320453 electrons x Angstroem Tr[quadrupol] -14404.226759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003004 eV added-field ion interaction 13.454486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38227E-01 rms(broyden)= 0.38227E-01 rms(prec ) = 0.39720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 23.1461 5.6857 2.5697 2.5697 1.8188 1.5251 1.5251 1.2713 1.2713 1.1438 1.1438 0.9541 0.9541 0.8003 0.8003 0.6535 0.6535 0.6009 0.5067 0.5067 0.3876 0.3605 0.3605 0.1331 0.3173 0.3103 0.2697 0.2592 0.2500 0.2425 0.2425 0.2109 0.1950 0.1761 0.1721 0.1696 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.10366200 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399839.83398455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07057845 PAW double counting = 62454.49672427 -60834.18720114 entropy T*S EENTRO = 0.00246375 eigenvalues EBANDS = -2626.61098896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78519427 eV energy without entropy = -416.78765802 energy(sigma->0) = -416.78601552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11730 total energy-change (2. order) :-0.6696441E-01 (-0.7736711E-03) number of electron 674.0000015 magnetization 0.4572294 augmentation part 200.1887607 magnetization 0.4483038 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.320966 electrons x Angstroem Tr[quadrupol] -14403.688151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003014 eV added-field ion interaction 13.476045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37798E-01 rms(broyden)= 0.37797E-01 rms(prec ) = 0.41313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 23.1247 6.3488 2.6132 2.6132 2.0438 1.5304 1.5304 1.2546 1.2546 1.3022 1.3022 0.9507 0.9507 0.7972 0.7972 0.6491 0.6491 0.6420 0.5111 0.5111 0.4125 0.1331 0.3637 0.3637 0.3490 0.3207 0.3029 0.2696 0.2572 0.2508 0.2424 0.2424 0.2109 0.1950 0.1761 0.1721 0.1696 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.12521143 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399827.16612872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99895173 PAW double counting = 62463.16254181 -60842.86875060 entropy T*S EENTRO = 0.00226729 eigenvalues EBANDS = -2639.27980354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85215869 eV energy without entropy = -416.85442598 energy(sigma->0) = -416.85291445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11247 total energy-change (2. order) :-0.5478520E-01 (-0.3842188E-03) number of electron 674.0000015 magnetization 0.2768936 augmentation part 200.1816522 magnetization 0.2307635 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.308198 electrons x Angstroem Tr[quadrupol] -14403.477519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002779 eV added-field ion interaction 12.939977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28810E-01 rms(broyden)= 0.28809E-01 rms(prec ) = 0.32766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4947 23.1996 7.2033 2.7731 2.7731 2.2750 1.5336 1.5336 1.5830 1.2670 1.2670 1.1376 0.9618 0.9618 0.8023 0.8023 0.7860 0.6904 0.5997 0.5997 0.5073 0.5073 0.3903 0.3680 0.3680 0.1331 0.3237 0.3097 0.2852 0.2684 0.2590 0.2501 0.2424 0.2424 0.2109 0.1950 0.1761 0.1721 0.1696 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.58937832 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399822.90238822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94761624 PAW double counting = 62466.26647550 -60845.98394638 entropy T*S EENTRO = 0.00227007 eigenvalues EBANDS = -2642.99990133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90694388 eV energy without entropy = -416.90921396 energy(sigma->0) = -416.90770057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11263 total energy-change (2. order) :-0.7214596E-01 (-0.3005771E-03) number of electron 674.0000015 magnetization 0.1497354 augmentation part 200.1801592 magnetization 0.1203439 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.285088 electrons x Angstroem Tr[quadrupol] -14403.463524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002378 eV added-field ion interaction 11.969682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19427E-01 rms(broyden)= 0.19426E-01 rms(prec ) = 0.21590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5169 23.2579 8.3940 2.8394 2.8394 2.5283 1.5346 1.5346 1.6931 1.2883 1.2883 0.9767 0.9767 0.9993 0.9993 0.8045 0.8045 0.7284 0.6206 0.6206 0.5063 0.5063 0.4493 0.3792 0.3636 0.3636 0.1331 0.3206 0.3104 0.2109 0.2716 0.2629 0.2577 0.2502 0.2424 0.2424 0.1950 0.1761 0.1721 0.1696 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.61948494 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399822.70268325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87053262 PAW double counting = 62462.90076864 -60842.63052476 entropy T*S EENTRO = 0.00241419 eigenvalues EBANDS = -2642.21263413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97908984 eV energy without entropy = -416.98150403 energy(sigma->0) = -416.97989457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11248 total energy-change (2. order) :-0.6439914E-01 (-0.2117737E-03) number of electron 674.0000015 magnetization 0.1253267 augmentation part 200.1801801 magnetization 0.1108368 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.264438 electrons x Angstroem Tr[quadrupol] -14403.457902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002046 eV added-field ion interaction 11.102666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15188E-01 rms(broyden)= 0.15188E-01 rms(prec ) = 0.18481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5461 23.2607 10.0518 2.8883 2.8093 2.8093 1.5322 1.5322 1.6002 1.2924 1.2924 1.1128 1.1128 0.9848 0.9848 0.8031 0.8031 0.8623 0.6256 0.6256 0.5704 0.5070 0.5070 0.3968 0.3673 0.3673 0.1331 0.3314 0.3151 0.3075 0.2695 0.2109 0.2591 0.2424 0.2424 0.2513 0.2503 0.1950 0.1761 0.1721 0.1696 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.75280080 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399822.73706630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80400800 PAW double counting = 62459.88594064 -60839.61983267 entropy T*S EENTRO = 0.00244029 eigenvalues EBANDS = -2641.30533167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04348898 eV energy without entropy = -417.04592927 energy(sigma->0) = -417.04430241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10892 total energy-change (2. order) :-0.5135788E-01 (-0.1032072E-03) number of electron 674.0000015 magnetization 0.0592922 augmentation part 200.1790909 magnetization 0.0445211 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.252082 electrons x Angstroem Tr[quadrupol] -14403.450281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001859 eV added-field ion interaction 10.583909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16869E-01 rms(broyden)= 0.16869E-01 rms(prec ) = 0.22407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5494 23.3696 10.8262 2.9630 2.8939 2.8939 1.5327 1.5327 1.2839 1.2839 1.2523 1.2523 1.2248 1.0831 0.9694 0.9694 0.8031 0.8031 0.6424 0.6424 0.5117 0.5117 0.5212 0.5212 0.3844 0.3666 0.3666 0.1331 0.3239 0.3141 0.2996 0.2698 0.2109 0.2588 0.2510 0.2424 0.2424 0.2476 0.1950 0.1761 0.1721 0.1696 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.23423031 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399822.89603309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75615826 PAW double counting = 62460.35758543 -60840.09453247 entropy T*S EENTRO = 0.00241973 eigenvalues EBANDS = -2640.62822695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09484686 eV energy without entropy = -417.09726659 energy(sigma->0) = -417.09565344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10748 total energy-change (2. order) :-0.3196718E-01 (-0.4593647E-04) number of electron 674.0000015 magnetization 0.0029459 augmentation part 200.1783154 magnetization -0.0033233 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.240916 electrons x Angstroem Tr[quadrupol] -14403.498832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001698 eV added-field ion interaction 10.115067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12198E-01 rms(broyden)= 0.12198E-01 rms(prec ) = 0.16333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5610 23.4617 11.3367 3.0134 2.9990 2.9990 1.5333 1.5333 1.6268 1.6268 1.2837 1.2837 1.0679 1.0679 0.9686 0.9686 0.8031 0.8031 0.6882 0.6882 0.6096 0.6096 0.5083 0.5083 0.3965 0.3707 0.3707 0.1331 0.3451 0.3235 0.3102 0.2880 0.2109 0.1950 0.2692 0.2587 0.2503 0.2424 0.2424 0.2463 0.1761 0.1721 0.1696 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.76554924 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399824.35914401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72827275 PAW double counting = 62459.52572583 -60839.26296799 entropy T*S EENTRO = 0.00244181 eigenvalues EBANDS = -2638.70024358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12681404 eV energy without entropy = -417.12925584 energy(sigma->0) = -417.12762797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11302 total energy-change (2. order) :-0.2311752E-01 (-0.4390898E-04) number of electron 674.0000015 magnetization 0.0126292 augmentation part 200.1769786 magnetization 0.0136451 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.224913 electrons x Angstroem Tr[quadrupol] -14403.617200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001480 eV added-field ion interaction 9.443155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65684E-02 rms(broyden)= 0.65677E-02 rms(prec ) = 0.73833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5496 23.4432 11.5082 3.1129 3.1129 2.8824 1.7937 1.7937 1.5330 1.5330 1.2821 1.2821 1.0934 1.0934 0.9658 0.9658 0.8026 0.8026 0.6695 0.6695 0.6385 0.6385 0.5088 0.5088 0.1331 0.4181 0.3915 0.3915 0.3534 0.3534 0.3130 0.3130 0.2837 0.2695 0.2109 0.2581 0.2508 0.2426 0.2426 0.2450 0.1950 0.1761 0.1721 0.1696 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.09385510 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399827.83047434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71523903 PAW double counting = 62457.51919861 -60837.24922952 entropy T*S EENTRO = 0.00250284 eigenvalues EBANDS = -2634.57457519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14993156 eV energy without entropy = -417.15243439 energy(sigma->0) = -417.15076583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9565 total energy-change (2. order) :-0.6377026E-02 (-0.1183370E-04) number of electron 674.0000015 magnetization 0.0160181 augmentation part 200.1761848 magnetization 0.0153872 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.218204 electrons x Angstroem Tr[quadrupol] -14403.670341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001393 eV added-field ion interaction 9.161490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46425E-02 rms(broyden)= 0.46423E-02 rms(prec ) = 0.55242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5721 23.5406 11.3074 2.8964 2.5796 2.5796 1.5681 1.5681 1.4067 1.4067 1.1114 1.1114 0.8782 0.8782 0.6406 0.6406 0.7746 0.7182 0.7182 0.6004 0.6004 0.5100 0.3850 0.3624 0.3624 0.3247 0.3132 0.3066 0.1615 0.1647 0.1761 0.1721 0.1696 0.1949 0.2150 0.2763 0.2702 0.2588 0.2492 0.2418 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.81227732 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399829.51067144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71568573 PAW double counting = 62456.75435453 -60836.47475843 entropy T*S EENTRO = 0.00245250 eigenvalues EBANDS = -2632.62920071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15630858 eV energy without entropy = -417.15876109 energy(sigma->0) = -417.15712608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8526 total energy-change (2. order) :-0.2408909E-02 (-0.5736036E-05) number of electron 674.0000015 magnetization 0.0004015 augmentation part 200.1752201 magnetization -0.0002001 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.215908 electrons x Angstroem Tr[quadrupol] -14403.703016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001364 eV added-field ion interaction 9.065111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45070E-02 rms(broyden)= 0.45068E-02 rms(prec ) = 0.54950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5723 23.5080 11.7586 2.9633 2.6406 2.6406 1.5643 1.5643 1.3683 1.3683 1.3440 1.3440 0.8818 0.8818 0.6356 0.6356 0.7620 0.7620 0.7537 0.6283 0.6283 0.5394 0.4936 0.3627 0.3627 0.3514 0.1631 0.1649 0.1761 0.1720 0.1696 0.1949 0.3246 0.2150 0.3069 0.2995 0.2714 0.2690 0.2585 0.2496 0.2452 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.71592725 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399830.67411524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72003733 PAW double counting = 62455.63301660 -60835.33638367 entropy T*S EENTRO = 0.00246221 eigenvalues EBANDS = -2631.39321388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15871749 eV energy without entropy = -417.16117970 energy(sigma->0) = -417.15953823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8490 total energy-change (2. order) :-0.4173488E-02 (-0.5631867E-05) number of electron 674.0000015 magnetization -0.0153838 augmentation part 200.1760037 magnetization -0.0128726 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.212122 electrons x Angstroem Tr[quadrupol] -14403.723310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001316 eV added-field ion interaction 8.906138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39058E-02 rms(broyden)= 0.39056E-02 rms(prec ) = 0.49709E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5640 23.5332 12.0129 3.1136 2.6532 2.6532 1.5691 1.5691 1.3654 1.3654 1.4380 1.4380 0.8752 0.8752 0.9663 0.6424 0.6424 0.7311 0.7103 0.7103 0.5977 0.5977 0.5003 0.3780 0.3637 0.3637 0.3330 0.1550 0.1646 0.1696 0.1721 0.1761 0.1950 0.2149 0.3126 0.3081 0.2890 0.2694 0.2673 0.2587 0.2418 0.2493 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.55700176 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399831.30318165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71684686 PAW double counting = 62455.14550332 -60834.84722724 entropy T*S EENTRO = 0.00245995 eigenvalues EBANDS = -2630.60784588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16289098 eV energy without entropy = -417.16535093 energy(sigma->0) = -417.16371096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7972 total energy-change (2. order) :-0.2069841E-02 (-0.3842105E-05) number of electron 674.0000015 magnetization -0.0236246 augmentation part 200.1764254 magnetization -0.0180394 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.209474 electrons x Angstroem Tr[quadrupol] -14403.740699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001284 eV added-field ion interaction 8.794936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23071E-02 rms(broyden)= 0.23069E-02 rms(prec ) = 0.27635E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5541 23.5786 12.0684 3.4844 2.5110 2.5110 2.0560 1.5672 1.5672 1.3668 1.3668 1.1389 1.1389 0.8735 0.8735 0.6353 0.6353 0.7244 0.7244 0.7303 0.6118 0.6118 0.5081 0.4755 0.3641 0.3641 0.3640 0.3241 0.3108 0.3052 0.1612 0.1647 0.1697 0.1719 0.1761 0.1950 0.2151 0.2746 0.2704 0.2587 0.2409 0.2409 0.2496 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.44583260 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399831.83073834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71546366 PAW double counting = 62454.79943970 -60834.49967414 entropy T*S EENTRO = 0.00249361 eigenvalues EBANDS = -2629.97132982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16496082 eV energy without entropy = -417.16745443 energy(sigma->0) = -417.16579202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7027 total energy-change (2. order) :-0.9925505E-03 (-0.1641832E-05) number of electron 674.0000015 magnetization -0.0232449 augmentation part 200.1764724 magnetization -0.0159905 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.207941 electrons x Angstroem Tr[quadrupol] -14403.753227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001265 eV added-field ion interaction 8.730577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17713E-02 rms(broyden)= 0.17711E-02 rms(prec ) = 0.19875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5469 23.5868 12.0887 3.7811 2.4269 2.4269 2.3777 1.5699 1.5699 1.3696 1.3696 1.2078 1.2078 0.8770 0.8770 0.6364 0.6364 0.7516 0.7413 0.7413 0.6283 0.6283 0.5471 0.4897 0.4897 0.3624 0.3624 0.3423 0.1628 0.1650 0.1697 0.1719 0.1761 0.3238 0.1950 0.3057 0.2997 0.2151 0.2740 0.2691 0.2584 0.2421 0.2436 0.2501 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.38149197 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399832.26283531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71545278 PAW double counting = 62454.68313420 -60834.38283582 entropy T*S EENTRO = 0.00249464 eigenvalues EBANDS = -2629.47640774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16595337 eV energy without entropy = -417.16844801 energy(sigma->0) = -417.16678492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6740 total energy-change (2. order) :-0.7768383E-03 (-0.1119930E-05) number of electron 674.0000015 magnetization -0.0224188 augmentation part 200.1763250 magnetization -0.0153707 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.206981 electrons x Angstroem Tr[quadrupol] -14403.762532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001253 eV added-field ion interaction 8.690289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13596E-02 rms(broyden)= 0.13594E-02 rms(prec ) = 0.14746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4702 19.1827 11.2741 3.3801 1.9558 1.9558 2.2472 2.2472 1.7177 1.2043 1.2043 0.8685 0.8685 0.8125 0.8125 0.7782 0.7782 0.6030 0.6030 0.6217 0.4641 0.4152 0.3665 0.3620 0.1643 0.1691 0.1706 0.1755 0.1846 0.1946 0.3349 0.3149 0.3064 0.2954 0.2686 0.2732 0.2565 0.2482 0.2432 0.2459 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.34121587 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399832.67186682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71610515 PAW double counting = 62454.74209712 -60834.44186605 entropy T*S EENTRO = 0.00250786 eigenvalues EBANDS = -2629.02847526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16673021 eV energy without entropy = -417.16923807 energy(sigma->0) = -417.16756616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6707 total energy-change (2. order) :-0.6512605E-03 (-0.1097546E-05) number of electron 674.0000015 magnetization -0.0123694 augmentation part 200.1762247 magnetization -0.0056897 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.205865 electrons x Angstroem Tr[quadrupol] -14403.866637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001240 eV added-field ion interaction 10.486102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10625E-02 rms(broyden)= 0.10622E-02 rms(prec ) = 0.11440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4770 19.6320 11.5665 3.4284 1.9212 1.9212 2.1639 2.1639 2.1470 1.2051 1.2051 0.8836 0.8836 0.9694 0.8436 0.8436 0.7599 0.6300 0.6063 0.6063 0.4966 0.4389 0.4389 0.3719 0.3482 0.1643 0.1758 0.1708 0.1696 0.1896 0.1948 0.3260 0.3138 0.3048 0.2957 0.2686 0.2730 0.2565 0.2468 0.2468 0.2453 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.13704226 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399833.14252189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71703312 PAW double counting = 62454.90928058 -60834.61085425 entropy T*S EENTRO = 0.00250510 eigenvalues EBANDS = -2630.35341830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16738147 eV energy without entropy = -417.16988657 energy(sigma->0) = -417.16821650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5522 total energy-change (2. order) :-0.2725923E-03 (-0.4723989E-06) number of electron 674.0000015 magnetization -0.0073600 augmentation part 200.1760193 magnetization -0.0033057 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.205828 electrons x Angstroem Tr[quadrupol] -14403.898651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001239 eV added-field ion interaction 11.098325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62126E-03 rms(broyden)= 0.62086E-03 rms(prec ) = 0.65339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 19.5947 11.7088 3.5197 2.3657 2.3657 2.2103 1.8837 1.8837 1.2401 1.2401 0.8677 0.8677 0.9120 0.9120 0.9713 0.7592 0.6888 0.5989 0.5989 0.6134 0.4396 0.4396 0.3631 0.3631 0.1643 0.1713 0.1696 0.1759 0.1948 0.1948 0.3316 0.3229 0.3066 0.3066 0.2303 0.2777 0.2736 0.2647 0.2534 0.2460 0.2429 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.74926607 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399833.29123610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71747806 PAW double counting = 62455.09071479 -60834.79337290 entropy T*S EENTRO = 0.00249846 eigenvalues EBANDS = -2630.81655435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16765406 eV energy without entropy = -417.17015252 energy(sigma->0) = -417.16848688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4917 total energy-change (2. order) :-0.1196294E-03 (-0.2761994E-06) number of electron 674.0000015 magnetization -0.0037277 augmentation part 200.1759914 magnetization -0.0010533 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.205992 electrons x Angstroem Tr[quadrupol] -14403.897123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001241 eV added-field ion interaction 11.107162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39320E-03 rms(broyden)= 0.39259E-03 rms(prec ) = 0.43532E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 20.0468 11.7662 3.5226 2.3925 2.3925 2.2377 1.8376 1.8376 1.2851 1.2851 1.2141 0.8580 0.8580 0.8753 0.8753 0.8320 0.7607 0.6000 0.6000 0.6178 0.5071 0.4718 0.3985 0.3705 0.3563 0.1643 0.1700 0.1700 0.1755 0.1849 0.2096 0.1948 0.3253 0.3229 0.3082 0.3082 0.2849 0.2729 0.2588 0.2588 0.2490 0.2433 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.75810113 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399833.36652807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71770721 PAW double counting = 62455.18212376 -60834.88586515 entropy T*S EENTRO = 0.00250032 eigenvalues EBANDS = -2630.74936481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16777369 eV energy without entropy = -417.17027401 energy(sigma->0) = -417.16860713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3367 total energy-change (2. order) :-0.1044467E-04 (-0.8171145E-07) number of electron 674.0000015 magnetization -0.0030414 augmentation part 200.1759661 magnetization -0.0013665 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.206120 electrons x Angstroem Tr[quadrupol] -14403.926262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001243 eV added-field ion interaction 11.729029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27175E-03 rms(broyden)= 0.27087E-03 rms(prec ) = 0.30485E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4759 20.0980 11.7943 3.9392 2.4071 2.4071 2.4038 1.8604 1.8604 1.4872 1.3696 1.3696 0.8677 0.8677 0.9516 0.8594 0.8594 0.7649 0.6787 0.5999 0.5999 0.6188 0.4440 0.4440 0.4020 0.1470 0.3654 0.3605 0.1645 0.1695 0.1725 0.1767 0.1919 0.1963 0.3226 0.3226 0.3088 0.3003 0.2723 0.2723 0.2598 0.2494 0.2465 0.2453 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.37996588 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399833.37617811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71775183 PAW double counting = 62455.15865179 -60834.86254156 entropy T*S EENTRO = 0.00249665 eigenvalues EBANDS = -2631.36148252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16778413 eV energy without entropy = -417.17028078 energy(sigma->0) = -417.16861635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4036 total energy-change (2. order) :-0.6541765E-04 (-0.1268466E-06) number of electron 674.0000015 magnetization -0.0018208 augmentation part 200.1760122 magnetization -0.0004613 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.206287 electrons x Angstroem Tr[quadrupol] -14403.924223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001245 eV added-field ion interaction 11.738577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20953E-03 rms(broyden)= 0.20840E-03 rms(prec ) = 0.22224E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2905 12.0405 10.5803 2.9994 2.4308 2.4308 2.3206 1.5248 1.5248 1.4719 1.1405 1.1405 0.8697 0.8697 0.8718 0.8718 0.7274 0.6456 0.6456 0.5768 0.5392 0.4238 0.4238 0.3908 0.1479 0.3498 0.1645 0.1697 0.1763 0.1727 0.3243 0.3166 0.3088 0.2160 0.2903 0.2728 0.2632 0.2407 0.2498 0.2498 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.38951278 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399833.42198653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71773121 PAW double counting = 62455.08541308 -60834.78953088 entropy T*S EENTRO = 0.00249539 eigenvalues EBANDS = -2631.32503652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16784955 eV energy without entropy = -417.17034494 energy(sigma->0) = -417.16868135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3591 total energy-change (2. order) :-0.4606034E-04 (-0.9251958E-07) number of electron 674.0000015 magnetization -0.0005741 augmentation part 200.1760161 magnetization 0.0003773 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.206442 electrons x Angstroem Tr[quadrupol] -14403.921841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001247 eV added-field ion interaction 11.747385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16727E-03 rms(broyden)= 0.16587E-03 rms(prec ) = 0.17912E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2964 12.0574 10.7946 3.6713 2.3865 2.3865 2.3440 1.4832 1.4832 1.6357 1.2303 1.2303 0.8608 0.8608 0.8657 0.8657 0.7273 0.6476 0.6476 0.5866 0.5866 0.4532 0.4260 0.3915 0.3803 0.1476 0.1645 0.1763 0.1697 0.1727 0.3498 0.2166 0.3244 0.3159 0.3008 0.2878 0.2728 0.2626 0.2408 0.2515 0.2485 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.39831817 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399833.43996434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71778446 PAW double counting = 62455.04888591 -60834.75285930 entropy T*S EENTRO = 0.00249634 eigenvalues EBANDS = -2631.31610878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16789561 eV energy without entropy = -417.17039196 energy(sigma->0) = -417.16872773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3412 total energy-change (2. order) :-0.3069313E-04 (-0.6854692E-07) number of electron 674.0000015 magnetization -0.0014334 augmentation part 200.1760053 magnetization -0.0008612 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.206501 electrons x Angstroem Tr[quadrupol] -14403.950797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001248 eV added-field ion interaction 12.366847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15570E-03 rms(broyden)= 0.15419E-03 rms(prec ) = 0.19311E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2960 12.0982 10.8228 3.8899 2.4232 2.4232 2.3909 1.4916 1.4916 1.6774 1.2725 1.2725 0.8587 0.8587 0.9999 0.8793 0.7852 0.6624 0.6624 0.6586 0.5897 0.5521 0.1176 0.4322 0.4161 0.3914 0.1645 0.1762 0.1694 0.1723 0.3501 0.2044 0.3366 0.3176 0.3176 0.3002 0.2854 0.2728 0.2607 0.2408 0.2509 0.2477 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.01777939 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399833.44645553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71782350 PAW double counting = 62455.03849678 -60834.74236637 entropy T*S EENTRO = 0.00249486 eigenvalues EBANDS = -2631.92925085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16792631 eV energy without entropy = -417.17042116 energy(sigma->0) = -417.16875793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2977 total energy-change (2. order) :-0.3495028E-04 (-0.3344622E-07) number of electron 674.0000015 magnetization -0.0017977 augmentation part 200.1760193 magnetization -0.0011050 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.206593 electrons x Angstroem Tr[quadrupol] -14403.949391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001249 eV added-field ion interaction 12.372347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14702E-03 rms(broyden)= 0.14542E-03 rms(prec ) = 0.16909E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 12.0919 10.7954 4.1252 2.4470 2.4470 2.4118 1.9294 1.4313 1.4313 1.5415 1.0616 1.0616 0.8543 0.8543 0.8780 0.8780 0.7117 0.7117 0.6280 0.6004 0.5466 0.1052 0.4465 0.4187 0.3910 0.1644 0.1761 0.1696 0.1716 0.1979 0.3691 0.3514 0.3365 0.3158 0.3139 0.2989 0.2804 0.2729 0.2584 0.2407 0.2481 0.2481 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.02327898 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399833.45951878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71779969 PAW double counting = 62455.01461674 -60834.71839317 entropy T*S EENTRO = 0.00249650 eigenvalues EBANDS = -2631.92179314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16796126 eV energy without entropy = -417.17045776 energy(sigma->0) = -417.16879342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2619 total energy-change (2. order) :-0.2557475E-04 (-0.1763224E-07) number of electron 674.0000015 magnetization -0.0013240 augmentation part 200.1760192 magnetization -0.0006326 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.206668 electrons x Angstroem Tr[quadrupol] -14403.978898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001250 eV added-field ion interaction 12.993503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13349E-03 rms(broyden)= 0.13173E-03 rms(prec ) = 0.14870E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 12.1760 10.8712 4.3813 2.7279 2.3247 2.3247 2.3402 1.4155 1.4155 1.5833 0.8783 0.8783 1.0590 1.0590 0.8972 0.8972 0.7475 0.7475 0.6015 0.6015 0.5745 0.5745 0.1029 0.4182 0.3994 0.3905 0.1645 0.1760 0.1696 0.1716 0.1981 0.3499 0.2211 0.3365 0.3176 0.3176 0.3018 0.2969 0.2727 0.2630 0.2526 0.2493 0.2416 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.64443401 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399833.45518021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71776866 PAW double counting = 62454.99708802 -60834.70076783 entropy T*S EENTRO = 0.00249511 eigenvalues EBANDS = -2632.54737651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16798683 eV energy without entropy = -417.17048195 energy(sigma->0) = -417.16881854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2586 total energy-change (2. order) :-0.2190595E-04 (-0.1661484E-07) number of electron 674.0000015 magnetization -0.0002871 augmentation part 200.1760171 magnetization 0.0002074 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.206812 electrons x Angstroem Tr[quadrupol] -14403.976856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001251 eV added-field ion interaction 13.002524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11392E-03 rms(broyden)= 0.11185E-03 rms(prec ) = 0.13915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2628 11.7666 7.5038 5.0055 2.6970 2.3988 2.2023 2.2023 1.5380 1.1668 1.1668 0.9052 0.9052 0.9052 0.9052 0.7194 0.7194 0.6689 0.6039 0.5049 0.5049 0.4937 0.1065 0.4184 0.3996 0.3646 0.1644 0.1695 0.1717 0.1954 0.2065 0.3331 0.3320 0.2908 0.3071 0.3032 0.2731 0.2607 0.2471 0.2450 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.65345292 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399833.45275094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71777404 PAW double counting = 62454.99773770 -60834.70136795 entropy T*S EENTRO = 0.00249590 eigenvalues EBANDS = -2632.55890233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16800874 eV energy without entropy = -417.17050464 energy(sigma->0) = -417.16884070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2593 total energy-change (2. order) :-0.2161546E-04 (-0.1462542E-07) number of electron 674.0000015 magnetization -0.0005609 augmentation part 200.1759955 magnetization -0.0003810 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.206867 electrons x Angstroem Tr[quadrupol] -14404.006313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001252 eV added-field ion interaction 13.623214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54096E-04 rms(broyden)= 0.49590E-04 rms(prec ) = 0.56127E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2699 11.7941 7.8386 5.3700 2.9140 2.4107 2.1991 2.1991 1.5483 1.2454 1.2454 0.9075 0.9075 0.9328 0.9328 0.6883 0.6883 0.6947 0.6260 0.5134 0.5134 0.5468 0.0984 0.4199 0.4000 0.3732 0.1644 0.1693 0.1720 0.3528 0.1955 0.2038 0.3335 0.3185 0.3028 0.2901 0.2901 0.2732 0.2606 0.2472 0.2450 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.27414189 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399833.45780320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71782610 PAW double counting = 62455.01148285 -60834.71511279 entropy T*S EENTRO = 0.00249517 eigenvalues EBANDS = -2633.17461229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16803035 eV energy without entropy = -417.17052553 energy(sigma->0) = -417.16886208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2386 total energy-change (2. order) :-0.1662076E-04 (-0.9532020E-08) number of electron 674.0000015 magnetization -0.0008142 augmentation part 200.1759913 magnetization -0.0006079 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.206898 electrons x Angstroem Tr[quadrupol] -14404.005328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001252 eV added-field ion interaction 13.625231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42037E-04 rms(broyden)= 0.36065E-04 rms(prec ) = 0.38997E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 11.8621 8.4750 5.5745 3.1639 2.4229 2.2139 2.2139 1.4938 1.4938 0.8967 0.8967 1.0545 1.0545 1.0246 0.7632 0.6929 0.6929 0.6308 0.6308 0.5164 0.5164 0.4662 0.0979 0.4103 0.3973 0.3650 0.1644 0.1691 0.1720 0.1932 0.2034 0.3439 0.3332 0.3120 0.3024 0.2910 0.2409 0.2470 0.2450 0.2607 0.2797 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.27615874 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399833.46535503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71783374 PAW double counting = 62455.01132977 -60834.71498117 entropy T*S EENTRO = 0.00249532 eigenvalues EBANDS = -2633.16908026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16804697 eV energy without entropy = -417.17054229 energy(sigma->0) = -417.16887875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.1313829E-04 (-0.8697795E-08) number of electron 674.0000015 magnetization -0.0006777 augmentation part 200.1759891 magnetization -0.0004334 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.206961 electrons x Angstroem Tr[quadrupol] -14403.785557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001253 eV added-field ion interaction 9.306942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63054E-04 rms(broyden)= 0.59239E-04 rms(prec ) = 0.79824E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 11.8630 8.9043 5.9673 3.3556 2.4258 2.2556 2.2556 1.5265 1.4006 1.4006 1.1764 0.8926 0.8926 1.0350 0.7857 0.7017 0.7017 0.6596 0.5940 0.5940 0.5154 0.5154 0.0834 0.4328 0.4165 0.3896 0.1644 0.1691 0.1721 0.1812 0.3573 0.1993 0.3338 0.3243 0.3003 0.3003 0.2910 0.2407 0.2449 0.2469 0.2607 0.2673 0.2735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.95786916 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399833.47092780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71784187 PAW double counting = 62455.01583593 -60834.71953401 entropy T*S EENTRO = 0.00249506 eigenvalues EBANDS = -2628.84519224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16806011 eV energy without entropy = -417.17055517 energy(sigma->0) = -417.16889180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2382 total energy-change (2. order) :-0.8745592E-05 (-0.7964631E-08) number of electron 674.0000015 magnetization -0.0006777 augmentation part 200.1759891 magnetization -0.0004334 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.206872 electrons x Angstroem Tr[quadrupol] -14403.722282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001252 eV added-field ion interaction 8.068470 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.71939821 Ewald energy TEWEN = 350004.22291860 -Hartree energ DENC = -399833.47291741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71784972 PAW double counting = 62455.02072492 -60834.72448491 entropy T*S EENTRO = 0.00249511 eigenvalues EBANDS = -2627.60468642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16806886 eV energy without entropy = -417.17056397 energy(sigma->0) = -417.16890056 -------------------------------------------------------------------------------------------------------- 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 -74.0070 2 -74.0057 3 -74.0078 4 -74.0037 5 -74.0023 6 -73.9862 7 -74.0042 8 -74.0020 9 -73.9874 10 -74.0026 11 -74.0045 12 -74.0035 13 -73.9869 14 -74.0015 15 -74.0019 16 -73.9866 17 -74.5101 18 -74.5026 19 -74.5103 20 -74.4938 21 -74.5083 22 -74.4947 23 -74.5041 24 -74.4739 25 -74.5092 26 -74.5118 27 -74.4958 28 -74.4809 29 -74.5241 30 -74.5189 31 -74.4767 32 -74.5198 33 -74.4755 34 -74.4669 35 -74.4882 36 -74.4790 37 -74.4766 38 -74.4819 39 -74.4826 40 -74.4765 41 -74.4769 42 -74.4862 43 -74.4832 44 -74.4821 45 -74.4804 46 -74.4860 47 -74.4825 48 -74.4742 49 -74.0219 50 -73.9526 51 -74.2905 52 -73.9602 53 -73.9552 54 -73.9749 55 -73.9495 56 -73.9901 57 -73.9538 58 -73.9550 59 -73.9706 60 -73.9843 61 -73.9840 62 -73.9683 63 -73.9911 64 -73.9834 65 -41.4961 66 -41.2482 67 -40.0246 68 -40.8050 69 -78.1503 70 -77.3311 71 -75.7350 72 -76.1433 73 -94.1591 E-fermi : -0.3144 XC(G=0): -5.1546 alpha+bet : -5.3718 Fermi energy: -0.3143541676 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3206 1.00000 2 -22.6320 1.00000 3 -21.6612 1.00000 4 -20.5951 1.00000 5 -10.3403 1.00000 6 -10.1355 1.00000 7 -9.9398 1.00000 8 -9.6681 1.00000 9 -8.5895 1.00000 10 -8.1109 1.00000 11 -8.1055 1.00000 12 -8.1038 1.00000 13 -8.1001 1.00000 14 -8.0939 1.00000 15 -8.0926 1.00000 16 -7.8031 1.00000 17 -7.4603 1.00000 18 -7.4089 1.00000 19 -7.2011 1.00000 20 -7.1700 1.00000 21 -7.1658 1.00000 22 -7.1158 1.00000 23 -7.0268 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) -37.67343 E6 (eV) : -19.9050 E8 (eV) : -17.7685 % 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 385585.78622384810.29287************ -214.84471 356.36428 157.63536 Hartree395727.61919395125.42525************ -79.50557 230.59170 188.76530 E(xc) -2991.87973 -2992.64468 -3011.22812 -0.52401 0.45394 -0.18098 Local ************************799235.63531 265.04577 -578.25284 -357.86901 n-local 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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 ----------------------------------------------------------------------------------------------- -.382E+00 -.144E+00 0.287E+04 0.387E+00 0.148E+00 -.287E+04 -.117E-01 0.362E-02 -.116E+01 -.134E-03 -.179E-03 -.169E-02 -.108E+00 -.996E-01 0.287E+04 0.105E+00 0.109E+00 -.287E+04 0.970E-03 -.126E-01 -.115E+01 -.941E-04 0.403E-04 -.178E-02 -.484E+00 -.545E+00 0.287E+04 0.478E+00 0.545E+00 -.287E+04 0.108E-01 0.689E-02 -.116E+01 -.204E-04 -.155E-03 -.165E-02 -.178E+00 -.496E+00 0.287E+04 0.176E+00 0.502E+00 -.287E+04 0.368E-03 -.192E-02 -.122E+01 0.520E-04 0.379E-04 -.177E-02 -.292E+00 -.814E-02 0.287E+04 0.289E+00 -.119E-01 -.287E+04 -.823E-02 0.165E-01 -.118E+01 0.913E-05 -.935E-04 -.166E-02 -.706E+00 -.111E+00 0.287E+04 0.646E+00 0.872E-01 -.287E+04 0.358E-01 0.163E-01 -.121E+01 0.285E-04 0.127E-03 -.175E-02 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-.275E+01 0.528E-04 0.735E-04 0.111E-02 ----------------------------------------------------------------------------------------------- -.158E+02 0.240E+01 0.388E+02 -.313E-12 0.341E-12 -.166E-10 0.158E+02 -.240E+01 -.386E+02 0.415E-03 0.337E-03 -.252E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08683 6.40111 29.05026 -0.007284 0.006965 -0.208655 9.70103 8.80138 29.05024 -0.001665 -0.003363 -0.210867 8.31523 6.40111 29.05028 0.004644 0.006900 -0.206401 6.92929 8.80146 29.04992 -0.002073 0.003849 -0.240289 12.47265 4.00061 29.05034 -0.011851 -0.003664 -0.203353 11.08666 1.60019 29.04991 -0.024333 -0.007635 -0.242176 9.70102 4.00063 29.04994 -0.002555 -0.001560 -0.238485 2.77162 1.60026 29.05031 -0.010421 -0.001481 -0.205821 15.24446 8.80167 29.04998 -0.002814 0.024675 -0.234442 13.85857 6.40121 29.05032 -0.005329 0.017164 -0.204274 12.47277 8.80147 29.04997 0.000019 0.004867 -0.236355 5.54347 6.40119 29.05032 0.001410 0.014665 -0.202440 8.31537 1.60018 29.04993 0.018743 -0.007929 -0.240239 6.92943 4.00064 29.05032 0.011211 -0.000890 -0.203627 5.54355 1.60019 29.05032 0.009254 -0.006978 -0.204022 4.15756 4.00067 29.05012 -0.002778 0.002356 -0.223601 12.47264 7.20085 2.26497 -0.007206 -0.026923 0.186390 11.08701 4.80084 2.26490 0.014942 0.009322 0.179584 9.70102 7.20103 2.26547 0.002643 -0.010051 0.233984 2.77220 4.80026 2.26629 0.050217 -0.046794 0.311302 11.08665 9.60143 2.26492 -0.018787 -0.007684 0.181150 4.15731 2.40088 2.26608 -0.021757 0.050141 0.291475 8.31534 9.60151 2.26479 0.020639 -0.000412 0.169047 1.38675 2.40081 2.26562 0.089085 0.042494 0.246221 8.31521 4.80090 2.26477 0.007918 0.015732 0.168335 6.92943 7.20110 2.26484 0.016690 -0.003914 0.174485 5.54281 4.80038 2.26580 -0.057132 -0.035419 0.266771 4.15752 7.20031 2.26520 -0.002150 -0.079460 0.209261 9.70123 2.40004 2.26486 0.022118 -0.031701 0.175469 8.31531 0.00010 2.26486 0.018216 0.012361 0.176414 6.92858 2.40060 2.26514 -0.065003 0.022495 0.203190 11.08683 0.00015 2.26472 -0.002875 0.015976 0.163231 5.53368 3.19802 4.53572 -0.001738 0.005309 0.007029 4.15972 5.58853 4.54156 0.001749 -0.004376 0.015731 2.78473 3.20184 4.55010 0.002436 0.002332 0.010298 12.47325 5.59677 4.52348 0.004118 -0.004568 0.026300 6.93540 0.79630 4.51681 -0.000832 0.006011 0.028746 11.09124 7.99602 4.52109 0.006035 0.006630 0.019507 4.15887 0.79087 4.52097 0.000977 0.010190 0.028641 13.86380 7.99711 4.51588 0.001856 0.000172 0.029175 9.70255 5.59317 4.52452 0.001274 -0.008749 0.018288 8.32179 3.18911 4.51056 -0.004077 -0.001895 0.027781 6.93392 5.60019 4.51721 -0.006068 -0.008287 0.025733 11.09183 3.19304 4.51661 -0.000890 -0.002803 0.031186 8.31571 7.99583 4.52247 -0.007518 0.006185 0.020323 1.38575 0.79725 4.51609 -0.001482 0.004819 0.025788 5.54192 7.99999 4.51358 -0.003495 -0.000571 0.030934 9.70356 0.79447 4.52731 0.002081 0.005376 0.020273 6.95731 3.98592 6.78098 -0.009873 0.014835 0.043873 5.55649 1.56504 6.81345 -0.008141 0.016860 0.003766 4.15936 3.98153 6.88511 0.006813 -0.003848 -0.136733 8.32283 1.58478 6.83383 0.001487 0.004278 -0.009277 5.55903 6.40885 6.81142 -0.005179 -0.025817 0.013067 15.24824 8.79106 6.82702 0.003479 0.008105 -0.019162 13.85105 6.40495 6.82000 0.007167 -0.012959 -0.007318 12.47865 8.78770 6.82425 -0.003731 -0.000692 -0.020483 2.76600 1.56618 6.81621 0.009296 0.016583 0.000116 12.45437 3.99075 6.82025 0.017318 -0.001909 -0.008096 11.08915 1.58737 6.82664 -0.007730 -0.004537 -0.013338 9.70842 3.98793 6.82892 -0.008224 0.003418 -0.015013 9.70515 8.78234 6.82542 -0.004585 0.000999 -0.018461 8.32330 6.39096 6.83742 -0.007605 -0.009013 0.005497 6.93277 8.78816 6.82354 0.001569 -0.002193 -0.021006 11.08682 6.39077 6.82795 -0.001648 -0.000731 -0.018802 7.22192 3.38762 9.60685 0.166566 -0.227287 -0.020715 7.21837 4.89154 9.25102 0.199025 0.296470 -0.466065 5.18442 4.14119 9.39067 -0.364036 -0.006414 -0.143400 3.78775 4.90890 9.32065 -0.030569 0.014507 0.039409 6.77747 4.23125 9.83137 -0.617946 0.008610 -1.932372 4.21526 4.05322 9.11691 0.075130 -0.013163 0.123012 8.47319 4.46415 11.73438 0.878367 0.658929 0.137017 6.44543 5.69485 12.50062 -0.690476 2.730614 0.575753 7.04565 4.56460 11.91173 0.357368 -3.455527 1.711733 ----------------------------------------------------------------------------------- total drift: 0.000388 0.000445 -0.002535 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8414990545 eV energy without entropy= -454.8439941652 energy(sigma->0) = -454.84233076 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.217 7.204 7.798 2 0.376 0.217 7.204 7.798 3 0.377 0.217 7.203 7.797 4 0.376 0.217 7.204 7.798 5 0.376 0.217 7.204 7.797 6 0.376 0.217 7.206 7.799 7 0.376 0.217 7.204 7.798 8 0.376 0.217 7.204 7.798 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.798 11 0.376 0.217 7.204 7.798 12 0.376 0.217 7.204 7.798 13 0.376 0.217 7.206 7.799 14 0.376 0.217 7.204 7.798 15 0.376 0.217 7.204 7.798 16 0.377 0.217 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.277 7.199 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.843 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.840 28 0.366 0.276 7.202 7.844 29 0.368 0.277 7.197 7.842 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.202 7.844 32 0.367 0.277 7.197 7.842 33 0.366 0.273 7.197 7.835 34 0.365 0.272 7.197 7.833 35 0.365 0.273 7.193 7.831 36 0.365 0.272 7.198 7.836 37 0.365 0.272 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.837 41 0.365 0.271 7.199 7.835 42 0.366 0.274 7.199 7.838 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.198 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.217 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.618 0.353 2.121 66 1.148 0.633 0.350 2.131 67 1.129 0.703 0.329 2.160 68 1.167 0.623 0.349 2.139 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.786 71 0.154 0.627 0.000 0.782 72 0.154 0.630 0.000 0.784 73 0.523 0.701 0.128 1.352 -------------------------------------------------- tot 29.45 21.54 462.37 513.37 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 0.000 0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 -0.000 69 0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 0.000 -0.000 0.000 -0.000 73 0.000 -0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5643.825 User time (sec): 4492.161 System time (sec): 1151.665 Elapsed time (sec): 5646.603 Maximum memory used (kb): 218036. Average memory used (kb): N/A Minor page faults: 206506 Major page faults: 0 Voluntary context switches: 3270