vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 10:11:25 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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.77 18 2.77 19 2.77 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.77 21 2.77 19 2.77 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 2.77 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 6 2.77 3 2.77 32 2.77 23 2.77 26 2.77 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 1 2.77 6 2.77 10 2.77 18 2.77 24 2.77 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 2.77 18 2.77 29 2.77 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 2.77 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 2.77 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 2.77 21 2.77 17 2.77 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.77 28 2.77 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.77 29 2.77 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 2.77 22 2.77 20 2.77 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.77 1 2.77 11 2.77 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.77 1 2.77 7 2.77 19 0.500 0.750 0.078- 45 2.77 38 2.77 25 2.77 26 2.77 17 2.77 18 2.77 21 2.77 23 2.77 41 2.77 3 2.77 1 2.77 2 2.77 20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.77 5 2.78 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 2.77 22 0.250 0.250 0.078- 20 2.77 24 2.77 27 2.77 39 2.77 31 2.77 23 2.77 33 2.77 21 2.77 16 2.77 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 2.77 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.77 5 2.77 6 2.78 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 2.77 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.77 12 2.77 4 2.77 27 0.250 0.500 0.078- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77 14 2.78 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 6 2.77 13 2.77 48 2.77 7 2.77 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.77 13 2.77 11 2.77 31 0.500 0.250 0.078- 42 2.76 37 2.77 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.77 14 2.77 13 2.78 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 2.77 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 40 2.78 27 2.78 47 2.78 20 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 2.77 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 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 2.77 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 2.77 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 1.54 67 2.18 66 0.396 0.509 0.318- 69 0.98 65 1.54 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 0.339- 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 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666656260 0.666673540 0.999940390 0.416666090 0.916663460 0.999939630 0.416666110 0.666673710 0.999940720 0.166661720 0.916671010 0.999930300 0.916658840 0.416663950 0.999943320 0.916650660 0.166661590 0.999930580 0.666664830 0.416664960 0.999931140 0.166658050 0.166666840 0.999942420 0.916652330 0.916688350 0.999932450 0.916653980 0.666681170 0.999942480 0.666663350 0.916671420 0.999932010 0.166660100 0.666679520 0.999942350 0.666682690 0.166660430 0.999930910 0.416673760 0.416666260 0.999942150 0.416674620 0.166661110 0.999942690 0.166661830 0.416668860 0.999937140 0.750002810 0.749973110 0.077947820 0.750004190 0.500004020 0.077945770 0.500002450 0.749988110 0.077961750 0.000053470 0.499956590 0.077984840 0.499984970 0.999990000 0.077946420 0.249958220 0.250039410 0.077979260 0.250011650 0.999997100 0.077942640 0.000045750 0.250034600 0.077966020 0.499995610 0.500009520 0.077941920 0.250009320 0.749994220 0.077943880 0.249968960 0.499966630 0.077970720 0.000028600 0.749928070 0.077953830 0.750026550 0.249970720 0.077944620 0.750003520 0.000007430 0.077944600 0.499936480 0.250016410 0.077952380 0.999988200 0.000011380 0.077940380 0.332581710 0.333071490 0.156122870 0.084167180 0.582047280 0.156323370 0.084436260 0.333469990 0.156618300 0.833589340 0.582903700 0.155700250 0.584081510 0.082933380 0.155469960 0.583997110 0.832783750 0.155618010 0.333931510 0.082365730 0.155613840 0.834015910 0.832899070 0.155437760 0.583870490 0.582529120 0.155736350 0.584523300 0.332145750 0.155254450 0.333784400 0.583262190 0.155484010 0.834165890 0.332555270 0.155463130 0.333666280 0.832763640 0.155665500 0.083472380 0.083032280 0.155445540 0.083262110 0.833198810 0.155358270 0.833854470 0.082742920 0.155831910 0.419959870 0.415129780 0.233400780 0.419678640 0.162995230 0.234523480 0.167816480 0.414677550 0.237000520 0.668162200 0.165053100 0.235225380 0.167660060 0.667487630 0.234452460 0.917542800 0.915586800 0.234991730 0.915774260 0.667078840 0.234749340 0.667910810 0.915239090 0.234896600 0.167923530 0.163114310 0.234618790 0.915517520 0.415636850 0.234758540 0.917539830 0.165324940 0.234978370 0.667995500 0.415342060 0.235057040 0.418029680 0.914679990 0.234936870 0.417922220 0.665620350 0.235348360 0.167666620 0.915287050 0.234872150 0.667192800 0.665598040 0.235023940 0.474940450 0.352879860 0.330666800 0.396350880 0.509350430 0.318469700 0.252023770 0.431308880 0.323237110 0.086002200 0.511291410 0.320818910 0.391075390 0.440729120 0.338535740 0.169127360 0.422149490 0.313801810 0.531673240 0.464820360 0.403906540 0.284648310 0.593143710 0.430326160 0.398003960 0.475486690 0.409773170 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66665626 0.66667354 0.99994039 0.41666609 0.91666346 0.99993963 0.41666611 0.66667371 0.99994072 0.16666172 0.91667101 0.99993030 0.91665884 0.41666395 0.99994332 0.91665066 0.16666159 0.99993058 0.66666483 0.41666496 0.99993114 0.16665805 0.16666684 0.99994242 0.91665233 0.91668835 0.99993245 0.91665398 0.66668117 0.99994248 0.66666335 0.91667142 0.99993201 0.16666010 0.66667952 0.99994235 0.66668269 0.16666043 0.99993091 0.41667376 0.41666626 0.99994215 0.41667462 0.16666111 0.99994269 0.16666183 0.41666886 0.99993714 0.75000281 0.74997311 0.07794782 0.75000419 0.50000402 0.07794577 0.50000245 0.74998811 0.07796175 0.00005347 0.49995659 0.07798484 0.49998497 0.99999000 0.07794642 0.24995822 0.25003941 0.07797926 0.25001165 0.99999710 0.07794264 0.00004575 0.25003460 0.07796602 0.49999561 0.50000952 0.07794192 0.25000932 0.74999422 0.07794388 0.24996896 0.49996663 0.07797072 0.00002860 0.74992807 0.07795383 0.75002655 0.24997072 0.07794462 0.75000352 0.00000743 0.07794460 0.49993648 0.25001641 0.07795238 0.99998820 0.00001138 0.07794038 0.33258171 0.33307149 0.15612287 0.08416718 0.58204728 0.15632337 0.08443626 0.33346999 0.15661830 0.83358934 0.58290370 0.15570025 0.58408151 0.08293338 0.15546996 0.58399711 0.83278375 0.15561801 0.33393151 0.08236573 0.15561384 0.83401591 0.83289907 0.15543776 0.58387049 0.58252912 0.15573635 0.58452330 0.33214575 0.15525445 0.33378440 0.58326219 0.15548401 0.83416589 0.33255527 0.15546313 0.33366628 0.83276364 0.15566550 0.08347238 0.08303228 0.15544554 0.08326211 0.83319881 0.15535827 0.83385447 0.08274292 0.15583191 0.41995987 0.41512978 0.23340078 0.41967864 0.16299523 0.23452348 0.16781648 0.41467755 0.23700052 0.66816220 0.16505310 0.23522538 0.16766006 0.66748763 0.23445246 0.91754280 0.91558680 0.23499173 0.91577426 0.66707884 0.23474934 0.66791081 0.91523909 0.23489660 0.16792353 0.16311431 0.23461879 0.91551752 0.41563685 0.23475854 0.91753983 0.16532494 0.23497837 0.66799550 0.41534206 0.23505704 0.41802968 0.91467999 0.23493687 0.41792222 0.66562035 0.23534836 0.16766662 0.91528705 0.23487215 0.66719280 0.66559804 0.23502394 0.47494045 0.35287986 0.33066680 0.39635088 0.50935043 0.31846970 0.25202377 0.43130888 0.32323711 0.08600220 0.51129141 0.32081891 0.39107539 0.44072912 0.33853574 0.16912736 0.42214949 0.31380181 0.53167324 0.46482036 0.40390654 0.28464831 0.59314371 0.43032616 0.39800396 0.47548669 0.40977317 position of ions in cartesian coordinates (Angst): 11.08682272 6.40109069 29.05067820 9.70101333 8.80137817 29.05065612 8.31520787 6.40109233 29.05068778 6.92928173 8.80145067 29.05038506 12.47266066 4.00061435 29.05076332 11.08669438 1.60020743 29.05039319 9.70100767 4.00062405 29.05040946 2.77163043 1.60025784 29.05073717 15.24444874 8.80161716 29.05044752 13.85856473 6.40116395 29.05073892 12.47275207 8.80145460 29.05043474 5.54344845 6.40114811 29.05073514 8.31531807 1.60019629 29.05040278 6.92938888 4.00063653 29.05072933 5.54350737 1.60020282 29.05074502 4.15754603 4.00066150 29.05058378 12.47264458 7.20089460 2.26457203 11.08696873 4.80080712 2.26451247 9.70099875 7.20103863 2.26497673 2.77207718 4.80035172 2.26564755 11.08667792 9.60144103 2.26453135 4.15734275 2.40076266 2.26548543 8.31528808 9.60150921 2.26442153 1.38656153 2.40071648 2.26510078 8.31517910 4.80085993 2.26440062 6.92938379 7.20109729 2.26445756 5.54292088 4.80044812 2.26523733 4.15750584 7.20046215 2.26474663 9.70116954 2.40010313 2.26447906 8.31525521 0.00007134 2.26447848 6.92869922 2.40054182 2.26470451 11.08683225 0.00010927 2.26435588 5.53366531 3.19799825 4.53574563 4.15970310 5.58854852 4.54157064 2.78471059 3.20182446 4.55013907 12.47321916 5.59677147 4.52346750 6.93539033 0.79628792 4.51677702 11.09121263 7.99600403 4.52107823 4.15885556 0.79083761 4.52095708 13.86378533 7.99711128 4.51584153 9.70253478 5.59317493 4.52451629 8.32178473 3.18910972 4.51051594 6.93391905 5.60021353 4.51718521 11.09181731 3.19304175 4.51657859 8.31570828 7.99581094 4.52245793 1.38573522 0.79723751 4.51606756 5.54191463 7.99998924 4.51353216 9.70354235 0.79445921 4.52729254 6.95730426 3.98588396 6.78085516 5.55649102 1.56500474 6.81347230 4.15930879 3.98154186 6.88543628 8.32281110 1.58476345 6.83386418 5.55901462 6.40890721 6.81140900 15.24821491 8.79104058 6.82707609 13.85101583 6.40498220 6.82003408 12.47864249 8.78770203 6.82431233 2.76596740 1.56614809 6.81624128 12.45431328 3.99075261 6.82030136 11.08914287 1.58737354 6.82668795 9.70842724 3.98792218 6.82897350 9.70513605 8.78233381 6.82548227 8.32329499 6.39097845 6.83743705 6.93275104 8.78816252 6.82360200 11.08680930 6.39076424 6.82801187 7.22178913 3.38818905 9.60666745 7.21786121 4.89054703 9.25231230 5.18510154 4.14122819 9.39081705 3.78781616 4.90918342 9.32056251 6.77897358 4.23167697 9.83527912 4.21526272 4.05328397 9.11669885 8.47131646 4.46298991 11.73445841 6.44392984 5.69509131 12.50201204 7.04846679 4.56540307 11.90489815 -------------------------------------------------------------------------------------------------------- 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 4764 (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) : 0.4225232E+04 (-0.2538882E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.076546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793265 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400491.03623028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.62820827 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00089960 eigenvalues EBANDS = 2456.87444536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.23221051 eV energy without entropy = 4225.23131092 energy(sigma->0) = 4225.23191065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4329421E+04 (-0.3930726E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.076546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793265 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400491.03623028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.62820827 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00106770 eigenvalues EBANDS = -1872.54452790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.18873004 eV energy without entropy = -104.18766235 energy(sigma->0) = -104.18837414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3217959E+03 (-0.3013045E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.076546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793265 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400491.03623028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.62820827 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01384409 eigenvalues EBANDS = -2194.35530519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.98459555 eV energy without entropy = -425.99843964 energy(sigma->0) = -425.98921024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8461256E+01 (-0.8357028E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.076546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793265 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400491.03623028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.62820827 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01750720 eigenvalues EBANDS = -2202.82022392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.44585116 eV energy without entropy = -434.46335836 energy(sigma->0) = -434.45168690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2876399E+00 (-0.2868543E+00) number of electron 674.0000014 magnetization 69.8032125 augmentation part 188.7263896 magnetization 54.5120715 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.076546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10243E+02 rms(broyden)= 0.10243E+02 rms(prec ) = 0.10308E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793265 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400491.03623028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.62820827 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01753237 eigenvalues EBANDS = -2203.10788899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.73349107 eV energy without entropy = -434.75102344 energy(sigma->0) = -434.73933519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9712 total energy-change (2. order) : 0.5547249E+02 (-0.1096749E+02) number of electron 674.0000015 magnetization 66.4186703 augmentation part 198.5459850 magnetization 48.5973063 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.283682 electrons x Angstroem Tr[quadrupol] -14397.993138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002354 eV added-field ion interaction 5.139530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69500E+01 rms(broyden)= 0.69498E+01 rms(prec ) = 0.72022E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0620 1.0620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.78935708 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399754.52699378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.04694322 PAW double counting = 52310.45962088 -50602.04889705 entropy T*S EENTRO = 0.00469689 eigenvalues EBANDS = -2807.25076150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.26100306 eV energy without entropy = -379.26569994 energy(sigma->0) = -379.26256869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10459 total energy-change (2. order) :-0.2325145E+03 (-0.2539440E+02) number of electron 674.0000014 magnetization 64.3626987 augmentation part 189.2263239 magnetization 46.4656062 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -4.023982 electrons x Angstroem Tr[quadrupol] -14414.291274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.473719 eV added-field ion interaction -84.909412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11426E+02 rms(broyden)= 0.11425E+02 rms(prec ) = 0.14278E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7988 1.3270 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1268.26905049 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400506.70837003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.12074423 PAW double counting = 57686.91593517 -56024.35889501 entropy T*S EENTRO = -0.00184944 eigenvalues EBANDS = -2138.27712000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -611.77547337 eV energy without entropy = -611.77362393 energy(sigma->0) = -611.77485689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10302 total energy-change (2. order) : 0.8872691E+02 (-0.1160065E+02) number of electron 674.0000016 magnetization 62.5190447 augmentation part 198.2485602 magnetization 48.4190009 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.724331 electrons x Angstroem Tr[quadrupol] -14415.343972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.405793 eV added-field ion interaction 134.146743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91165E+01 rms(broyden)= 0.91157E+01 rms(prec ) = 0.11089E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7353 1.6101 0.4197 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1487.39313073 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400105.65368056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.87529037 PAW double counting = 60292.74384379 -58659.66343283 entropy T*S EENTRO = 0.01735121 eigenvalues EBANDS = -2642.02609908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -523.04856517 eV energy without entropy = -523.06591637 energy(sigma->0) = -523.05434890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10179 total energy-change (2. order) : 0.1323745E+03 (-0.5277678E+01) number of electron 674.0000015 magnetization 60.1335765 augmentation part 201.7828236 magnetization 46.5015653 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.392330 electrons x Angstroem Tr[quadrupol] -14400.171108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004503 eV added-field ion interaction -12.960780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41219E+01 rms(broyden)= 0.41206E+01 rms(prec ) = 0.53252E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7715 1.8884 0.6363 0.4222 0.1390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.68689769 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399762.26841243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.64895819 PAW double counting = 62018.31986825 -60403.36812011 entropy T*S EENTRO = -0.02230196 eigenvalues EBANDS = -2690.93598153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.67406068 eV energy without entropy = -390.65175873 energy(sigma->0) = -390.66662670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10135 total energy-change (2. order) :-0.4859521E+01 (-0.2970240E+01) number of electron 674.0000016 magnetization 58.8344912 augmentation part 200.5091335 magnetization 42.1401984 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.612407 electrons x Angstroem Tr[quadrupol] -14414.692492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010972 eV added-field ion interaction 23.885483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43851E+01 rms(broyden)= 0.43849E+01 rms(prec ) = 0.55519E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7330 2.0426 0.7488 0.3697 0.3697 0.1344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.52669235 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400133.41254065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.57354383 PAW double counting = 62381.70710483 -60760.66330807 entropy T*S EENTRO = -0.00898625 eigenvalues EBANDS = -2366.52111908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.53358182 eV energy without entropy = -395.52459557 energy(sigma->0) = -395.53058640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9882 total energy-change (2. order) : 0.1945643E+02 (-0.9918051E+00) number of electron 674.0000015 magnetization 57.3779654 augmentation part 200.8749300 magnetization 40.4006278 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.449433 electrons x Angstroem Tr[quadrupol] -14409.580259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005909 eV added-field ion interaction -9.483407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15728E+01 rms(broyden)= 0.15725E+01 rms(prec ) = 0.17255E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6982 2.0147 0.7246 0.7246 0.1334 0.2960 0.2960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.16286454 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400055.48938675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.62445451 PAW double counting = 62789.87440953 -61172.33472870 entropy T*S EENTRO = 0.00052968 eigenvalues EBANDS = -2388.18033054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.07715653 eV energy without entropy = -376.07768621 energy(sigma->0) = -376.07733309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.2344094E+01 (-0.2259997E+00) number of electron 674.0000015 magnetization 56.2885714 augmentation part 200.8462132 magnetization 39.4817717 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.188346 electrons x Angstroem Tr[quadrupol] -14409.498531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001038 eV added-field ion interaction 4.536205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15429E+01 rms(broyden)= 0.15428E+01 rms(prec ) = 0.18354E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6812 2.0250 0.7550 0.7550 0.5127 0.2940 0.2940 0.1329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.18734783 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400052.78023428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.52704502 PAW double counting = 62802.35405065 -61183.38942681 entropy T*S EENTRO = 0.00065694 eigenvalues EBANDS = -2407.58572090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.42125033 eV energy without entropy = -378.42190727 energy(sigma->0) = -378.42146931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10222 total energy-change (2. order) :-0.7118900E+00 (-0.1348640E+00) number of electron 674.0000015 magnetization 54.5385740 augmentation part 200.8581044 magnetization 38.5292715 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.192060 electrons x Angstroem Tr[quadrupol] -14407.532801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001079 eV added-field ion interaction 4.052629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12454E+01 rms(broyden)= 0.12454E+01 rms(prec ) = 0.13256E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6825 2.0598 0.8512 0.8512 0.6887 0.3186 0.3186 0.1329 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.70373127 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400010.80652364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.97125269 PAW double counting = 62833.17603877 -61214.20578432 entropy T*S EENTRO = -0.00840421 eigenvalues EBANDS = -2449.22848206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.13314028 eV energy without entropy = -379.12473608 energy(sigma->0) = -379.13033888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.2692017E+01 (-0.8368974E-01) number of electron 674.0000015 magnetization 51.6017396 augmentation part 200.8451848 magnetization 35.6579984 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.269018 electrons x Angstroem Tr[quadrupol] -14406.072611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002117 eV added-field ion interaction 6.479151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10045E+01 rms(broyden)= 0.10045E+01 rms(prec ) = 0.10480E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7142 2.1559 0.9705 0.9705 0.9151 0.3993 0.3993 0.1329 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.12921437 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399986.33273765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.81953279 PAW double counting = 62899.49269595 -61280.72041185 entropy T*S EENTRO = -0.00164799 eigenvalues EBANDS = -2476.47683424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82515741 eV energy without entropy = -381.82350942 energy(sigma->0) = -381.82460808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10345 total energy-change (2. order) :-0.4052333E+01 (-0.5564407E-01) number of electron 674.0000015 magnetization 49.2910864 augmentation part 200.7487166 magnetization 33.7266207 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.382004 electrons x Angstroem Tr[quadrupol] -14405.521422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004269 eV added-field ion interaction 10.340139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99421E+00 rms(broyden)= 0.99419E+00 rms(prec ) = 0.11252E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7086 2.1004 1.2179 0.8509 0.8509 0.5652 0.5652 0.1329 0.2967 0.2967 0.2088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.98805038 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399992.19907059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.17139970 PAW double counting = 63006.71304854 -61388.30992667 entropy T*S EENTRO = -0.01124649 eigenvalues EBANDS = -2475.49477600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.87748991 eV energy without entropy = -385.86624342 energy(sigma->0) = -385.87374108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10882 total energy-change (2. order) :-0.2629779E+01 (-0.7428389E-01) number of electron 674.0000015 magnetization 46.0131460 augmentation part 200.4948042 magnetization 30.8590672 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.418606 electrons x Angstroem Tr[quadrupol] -14405.956448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005126 eV added-field ion interaction 12.579833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93242E+00 rms(broyden)= 0.93240E+00 rms(prec ) = 0.10634E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7454 1.9858 1.9858 0.7987 0.7987 0.8701 0.5461 0.1329 0.3089 0.3089 0.2490 0.2147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.22688743 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400019.27291674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.89936216 PAW double counting = 62954.10825737 -61334.51275888 entropy T*S EENTRO = -0.00502758 eigenvalues EBANDS = -2453.21610371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.50726874 eV energy without entropy = -388.50224116 energy(sigma->0) = -388.50559288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11704 total energy-change (2. order) :-0.4095091E+01 (-0.1427758E+00) number of electron 674.0000015 magnetization 43.1532255 augmentation part 200.2008526 magnetization 29.0120930 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.443956 electrons x Angstroem Tr[quadrupol] -14407.207393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005766 eV added-field ion interaction 23.938500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69500E+00 rms(broyden)= 0.69497E+00 rms(prec ) = 0.74941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7615 2.1874 2.1874 0.8508 0.8508 0.8934 0.5716 0.1329 0.3602 0.3602 0.2876 0.2474 0.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.58491447 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400054.47835874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.50997258 PAW double counting = 62798.79224983 -61177.02703310 entropy T*S EENTRO = -0.00933054 eigenvalues EBANDS = -2433.23980500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.60235930 eV energy without entropy = -392.59302876 energy(sigma->0) = -392.59924912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11415 total energy-change (2. order) :-0.3566727E+01 (-0.9011788E-01) number of electron 674.0000015 magnetization 39.4513874 augmentation part 200.1161184 magnetization 26.4083761 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.427202 electrons x Angstroem Tr[quadrupol] -14407.741681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005339 eV added-field ion interaction 19.211223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64501E+00 rms(broyden)= 0.64499E+00 rms(prec ) = 0.66539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7665 2.3619 2.3619 0.8937 0.8937 0.8520 0.6555 0.4554 0.1329 0.3460 0.2888 0.2888 0.2120 0.2218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.85806488 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400075.21065572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.02355937 PAW double counting = 62708.35186531 -61085.77172404 entropy T*S EENTRO = -0.01770548 eigenvalues EBANDS = -2409.66752165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.16908612 eV energy without entropy = -396.15138064 energy(sigma->0) = -396.16318429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11710 total energy-change (2. order) :-0.3528419E+01 (-0.1048118E+00) number of electron 674.0000015 magnetization 36.3620221 augmentation part 200.1055869 magnetization 24.5009188 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.392886 electrons x Angstroem Tr[quadrupol] -14408.858153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004516 eV added-field ion interaction 20.012512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66128E+00 rms(broyden)= 0.66126E+00 rms(prec ) = 0.74064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8071 2.5581 2.5581 1.0244 1.0244 0.7580 0.7580 0.6648 0.5284 0.1329 0.2989 0.2989 0.2767 0.2110 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.66017664 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400096.71230140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.60839121 PAW double counting = 62651.24485614 -61028.50267083 entropy T*S EENTRO = -0.01836488 eigenvalues EBANDS = -2390.24262309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.69750500 eV energy without entropy = -399.67914012 energy(sigma->0) = -399.69138337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11313 total energy-change (2. order) :-0.2097724E+01 (-0.6673275E-01) number of electron 674.0000015 magnetization 30.6891179 augmentation part 200.0734925 magnetization 20.0253144 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.331769 electrons x Angstroem Tr[quadrupol] -14409.105079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003220 eV added-field ion interaction 13.929748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58763E+00 rms(broyden)= 0.58763E+00 rms(prec ) = 0.64188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 4.3743 2.2875 1.2173 1.2173 0.7962 0.7962 0.7893 0.4746 0.1329 0.3822 0.3004 0.3004 0.2479 0.2110 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.57870846 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400106.89802662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.10871628 PAW double counting = 62656.73277201 -61034.40992624 entropy T*S EENTRO = -0.01076728 eigenvalues EBANDS = -2374.16173672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.79522891 eV energy without entropy = -401.78446162 energy(sigma->0) = -401.79163981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12613 total energy-change (2. order) :-0.4158218E+01 (-0.1824699E+00) number of electron 674.0000015 magnetization 25.3609416 augmentation part 199.9270697 magnetization 17.0431623 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.237279 electrons x Angstroem Tr[quadrupol] -14409.889513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001647 eV added-field ion interaction 9.254516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54290E+00 rms(broyden)= 0.54288E+00 rms(prec ) = 0.56620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9497 5.2681 2.3434 1.2911 1.2911 0.8126 0.8126 0.8039 0.4615 0.4615 0.1329 0.3077 0.3077 0.2467 0.2467 0.2090 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.90505033 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400124.88212482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.07294629 PAW double counting = 62612.62198187 -60990.40214661 entropy T*S EENTRO = -0.02394903 eigenvalues EBANDS = -2352.51023567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.95344643 eV energy without entropy = -405.92949740 energy(sigma->0) = -405.94546342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12362 total energy-change (2. order) :-0.3453565E+01 (-0.1225231E+00) number of electron 674.0000015 magnetization 22.7185232 augmentation part 199.8540897 magnetization 16.7140810 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.138683 electrons x Angstroem Tr[quadrupol] -14410.454231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000563 eV added-field ion interaction 4.995232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57209E+00 rms(broyden)= 0.57208E+00 rms(prec ) = 0.59337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9068 5.3593 2.3571 1.3046 1.3046 0.8159 0.8159 0.7990 0.4573 0.4573 0.3062 0.3062 0.1329 0.2309 0.2309 0.2041 0.1923 0.1410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.64685019 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400130.17237550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.36195469 PAW double counting = 62496.44184561 -60873.77050674 entropy T*S EENTRO = -0.02956152 eigenvalues EBANDS = -2344.15024908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.40701114 eV energy without entropy = -409.37744962 energy(sigma->0) = -409.39715730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11190 total energy-change (2. order) :-0.1274843E+01 (-0.2985211E-01) number of electron 674.0000015 magnetization 23.4821356 augmentation part 199.8166235 magnetization 18.7927855 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.105993 electrons x Angstroem Tr[quadrupol] -14410.844222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000329 eV added-field ion interaction 3.501519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58527E+00 rms(broyden)= 0.58526E+00 rms(prec ) = 0.61390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9042 5.4546 2.3154 1.2858 1.2858 0.8164 0.8164 0.5957 0.8225 0.4794 0.4794 0.1329 0.3148 0.3148 0.2609 0.2609 0.2300 0.2111 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.15337170 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400133.60234658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.35902408 PAW double counting = 62437.40039744 -60814.50207915 entropy T*S EENTRO = -0.02366744 eigenvalues EBANDS = -2339.73158543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.68185416 eV energy without entropy = -410.65818672 energy(sigma->0) = -410.67396501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10339 total energy-change (2. order) : 0.1036864E+00 (-0.3216625E-02) number of electron 674.0000015 magnetization 25.9162986 augmentation part 199.8305837 magnetization 20.7908343 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.117548 electrons x Angstroem Tr[quadrupol] -14410.734312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000404 eV added-field ion interaction 3.883238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58963E+00 rms(broyden)= 0.58963E+00 rms(prec ) = 0.61939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9389 5.6332 2.2701 1.6297 1.2911 1.2911 0.8256 0.8256 0.8458 0.4910 0.4910 0.1329 0.3495 0.3495 0.2914 0.2914 0.2453 0.2105 0.1991 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.53501509 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400133.39358833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.42154453 PAW double counting = 62451.45520898 -60828.59990181 entropy T*S EENTRO = -0.02641665 eigenvalues EBANDS = -2340.23506075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.57816772 eV energy without entropy = -410.55175107 energy(sigma->0) = -410.56936217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) : 0.8362558E+00 (-0.1620137E-01) number of electron 674.0000015 magnetization 30.3947987 augmentation part 199.8862089 magnetization 23.7050956 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.150467 electrons x Angstroem Tr[quadrupol] -14410.448575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000662 eV added-field ion interaction 4.970743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53308E+00 rms(broyden)= 0.53307E+00 rms(prec ) = 0.56034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0351 5.8057 3.6959 2.1795 1.3226 1.3226 0.8376 0.8376 0.7976 0.5843 0.5685 0.5685 0.1329 0.3521 0.3024 0.3024 0.2540 0.2540 0.2099 0.1988 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.62226131 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400132.35016975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.16299947 PAW double counting = 62484.08828634 -60861.31970417 entropy T*S EENTRO = -0.03146376 eigenvalues EBANDS = -2342.17915258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.74191192 eV energy without entropy = -409.71044816 energy(sigma->0) = -409.73142400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12260 total energy-change (2. order) : 0.5451416E+00 (-0.2218169E-01) number of electron 674.0000015 magnetization 35.1037987 augmentation part 199.8994292 magnetization 26.2033003 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.191072 electrons x Angstroem Tr[quadrupol] -14410.066321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001068 eV added-field ion interaction 5.742050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53643E+00 rms(broyden)= 0.53642E+00 rms(prec ) = 0.55856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0747 5.5538 5.4281 2.1849 1.3465 1.3465 0.8408 0.8408 0.7387 0.7387 0.5570 0.5570 0.3767 0.3054 0.3054 0.1329 0.2572 0.2572 0.2199 0.2110 0.1984 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.39316309 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400131.94202284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.81740687 PAW double counting = 62544.48670532 -60922.02902218 entropy T*S EENTRO = -0.01565990 eigenvalues EBANDS = -2343.17237191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.19677034 eV energy without entropy = -409.18111044 energy(sigma->0) = -409.19155037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11800 total energy-change (2. order) : 0.6213154E+00 (-0.1522323E-01) number of electron 674.0000015 magnetization 25.9850042 augmentation part 199.8964585 magnetization 15.7092451 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.214622 electrons x Angstroem Tr[quadrupol] -14409.690030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001348 eV added-field ion interaction 6.449774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63884E+00 rms(broyden)= 0.63883E+00 rms(prec ) = 0.65271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9930 7.0554 2.1021 1.5215 1.5215 1.3607 1.3607 0.8297 0.8297 0.8414 0.8414 0.5230 0.5230 0.4166 0.1329 0.3094 0.3094 0.2825 0.2594 0.2433 0.2102 0.1987 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.10060758 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400129.82625999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.64964568 PAW double counting = 62583.85138483 -60961.49184637 entropy T*S EENTRO = -0.00597920 eigenvalues EBANDS = -2346.11803871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.57545497 eV energy without entropy = -408.56947577 energy(sigma->0) = -408.57346190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13591 total energy-change (2. order) :-0.2026372E+01 (-0.7807384E-01) number of electron 674.0000015 magnetization 21.2587989 augmentation part 199.8676762 magnetization 14.4027374 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.156865 electrons x Angstroem Tr[quadrupol] -14410.378073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000720 eV added-field ion interaction 4.714078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60421E+00 rms(broyden)= 0.60419E+00 rms(prec ) = 0.62311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0796 8.2858 2.1337 2.1337 2.0945 1.3825 1.3825 0.9210 0.9210 0.8247 0.8247 0.5682 0.4773 0.4773 0.1329 0.3154 0.3154 0.2830 0.2830 0.2465 0.2465 0.2100 0.1987 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.36553913 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400128.54494447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50243307 PAW double counting = 62525.59689660 -60903.45013802 entropy T*S EENTRO = -0.03156171 eigenvalues EBANDS = -2345.30508270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.60182688 eV energy without entropy = -410.57026517 energy(sigma->0) = -410.59130631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12906 total energy-change (2. order) :-0.1322646E+01 (-0.3261475E-01) number of electron 674.0000015 magnetization 11.1007380 augmentation part 199.8500523 magnetization 6.5435632 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.124081 electrons x Angstroem Tr[quadrupol] -14410.427319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000450 eV added-field ion interaction 3.728837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69274E+00 rms(broyden)= 0.69273E+00 rms(prec ) = 0.71424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 10.4692 2.5195 2.5195 2.1155 1.3507 1.3507 1.0013 1.0013 0.8220 0.8220 0.5801 0.4904 0.4904 0.1329 0.3262 0.3262 0.2949 0.2949 0.2499 0.2499 0.2099 0.1988 0.1735 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.38056802 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400116.56019176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.18949763 PAW double counting = 62484.41017896 -60862.39691240 entropy T*S EENTRO = -0.01985046 eigenvalues EBANDS = -2356.19279445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.92447325 eV energy without entropy = -411.90462279 energy(sigma->0) = -411.91785643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14098 total energy-change (2. order) :-0.1069116E+01 (-0.6520938E-01) number of electron 674.0000015 magnetization 2.0764419 augmentation part 199.9027522 magnetization 0.2439218 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.089753 electrons x Angstroem Tr[quadrupol] -14410.589593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction 2.965010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47334E+00 rms(broyden)= 0.47332E+00 rms(prec ) = 0.49053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 15.1224 2.4870 2.4870 2.1117 1.2585 1.2585 1.0495 1.0495 0.8224 0.8224 0.5482 0.5482 0.5407 0.1329 0.3637 0.3637 0.3046 0.3046 0.2727 0.2583 0.2410 0.2101 0.1987 0.1732 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.61695498 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400090.67981496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.96932165 PAW double counting = 62387.94584339 -60766.01865755 entropy T*S EENTRO = 0.01509271 eigenvalues EBANDS = -2381.10736033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.99358890 eV energy without entropy = -413.00868161 energy(sigma->0) = -412.99861980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13505 total energy-change (2. order) :-0.1132506E+01 (-0.4126966E-01) number of electron 674.0000015 magnetization 1.9388611 augmentation part 200.0077171 magnetization 1.6794223 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.064220 electrons x Angstroem Tr[quadrupol] -14410.797328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction 2.121527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44311E+00 rms(broyden)= 0.44310E+00 rms(prec ) = 0.48238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2906 15.3980 2.3993 2.3993 2.0804 1.3388 1.3388 0.9686 0.9686 0.8303 0.8303 0.5437 0.5231 0.5231 0.3940 0.3940 0.1329 0.3237 0.3237 0.2949 0.2949 0.2492 0.2492 0.2100 0.1987 0.1733 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.77358755 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400069.62552007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.72593098 PAW double counting = 62316.76186452 -60695.02373397 entropy T*S EENTRO = 0.00991847 eigenvalues EBANDS = -2401.01317361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.12609491 eV energy without entropy = -414.13601338 energy(sigma->0) = -414.12940107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10499 total energy-change (2. order) : 0.9807334E-01 (-0.2607228E-02) number of electron 674.0000015 magnetization 3.7302648 augmentation part 200.0151484 magnetization 3.6113106 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.049185 electrons x Angstroem Tr[quadrupol] -14410.767439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction 1.624844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39023E+00 rms(broyden)= 0.39023E+00 rms(prec ) = 0.42638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2967 15.3914 2.4762 2.4762 1.9694 1.5352 1.5352 0.9010 0.9010 0.8506 0.8506 0.7928 0.7928 0.5664 0.5137 0.5137 0.1329 0.3379 0.3379 0.3034 0.3034 0.2749 0.2552 0.2440 0.2101 0.1987 0.1743 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.27695450 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400066.68320237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82869888 PAW double counting = 62326.27517140 -60704.62428069 entropy T*S EENTRO = 0.00876538 eigenvalues EBANDS = -2403.37515988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02802157 eV energy without entropy = -414.03678695 energy(sigma->0) = -414.03094337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10998 total energy-change (2. order) :-0.5499436E+00 (-0.5072384E-02) number of electron 674.0000015 magnetization 3.2966568 augmentation part 200.0149828 magnetization 2.8856179 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.045789 electrons x Angstroem Tr[quadrupol] -14410.439511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction 1.512657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30584E+00 rms(broyden)= 0.30584E+00 rms(prec ) = 0.33976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 17.0272 2.4733 2.4733 1.7468 1.7468 1.7184 1.0616 1.0616 0.8133 0.8133 0.7859 0.7859 0.5629 0.5629 0.5370 0.4063 0.1329 0.3499 0.3063 0.3063 0.2901 0.2551 0.2416 0.2416 0.2101 0.1987 0.1740 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16477637 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400056.01043453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20369620 PAW double counting = 62378.79932548 -60757.51085132 entropy T*S EENTRO = 0.00656817 eigenvalues EBANDS = -2413.49607675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.57796516 eV energy without entropy = -414.58453333 energy(sigma->0) = -414.58015455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10972 total energy-change (2. order) :-0.4930570E+00 (-0.3623710E-02) number of electron 674.0000015 magnetization 1.6711126 augmentation part 200.0498458 magnetization 1.3755455 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.064686 electrons x Angstroem Tr[quadrupol] -14410.016015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction 2.136938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27504E+00 rms(broyden)= 0.27504E+00 rms(prec ) = 0.31903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3784 18.9873 2.3196 2.3196 1.9750 1.9750 1.4569 1.2442 1.2442 0.7777 0.7777 0.7721 0.7721 0.6423 0.6423 0.4631 0.4631 0.3724 0.1329 0.3091 0.3091 0.2914 0.2843 0.2534 0.2443 0.2100 0.1987 0.1891 0.1742 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.78899640 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400034.85972093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51068624 PAW double counting = 62410.79814176 -60789.95969965 entropy T*S EENTRO = 0.00512210 eigenvalues EBANDS = -2434.61957928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07102215 eV energy without entropy = -415.07614425 energy(sigma->0) = -415.07272952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10732 total energy-change (2. order) :-0.2686064E+00 (-0.2643830E-02) number of electron 674.0000015 magnetization 1.0057050 augmentation part 200.0941963 magnetization 1.0396673 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.079799 electrons x Angstroem Tr[quadrupol] -14409.772931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000186 eV added-field ion interaction 4.779016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22684E+00 rms(broyden)= 0.22684E+00 rms(prec ) = 0.27388E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 21.1223 2.1419 2.1419 2.1739 2.1739 1.3976 1.3976 1.3838 0.8262 0.8262 0.7751 0.7751 0.7213 0.7213 0.5079 0.4586 0.4586 0.1329 0.3373 0.3056 0.3056 0.3011 0.2629 0.2536 0.2439 0.2101 0.1987 0.1743 0.1720 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.43101104 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -400012.14917178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.02682933 PAW double counting = 62415.77564064 -60795.24447642 entropy T*S EENTRO = 0.00592503 eigenvalues EBANDS = -2459.45041760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.33962855 eV energy without entropy = -415.34555358 energy(sigma->0) = -415.34160356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10625 total energy-change (2. order) :-0.3149199E+00 (-0.1869862E-02) number of electron 674.0000015 magnetization 1.4083792 augmentation part 200.1293165 magnetization 1.5460929 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.106198 electrons x Angstroem Tr[quadrupol] -14409.003224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000330 eV added-field ion interaction 5.092553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17958E+00 rms(broyden)= 0.17958E+00 rms(prec ) = 0.20921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4366 21.7845 2.1288 2.1288 2.2575 2.2575 1.4865 1.4865 1.3877 0.8481 0.8481 0.7545 0.7545 0.7649 0.7649 0.5355 0.4902 0.4902 0.1329 0.3521 0.3062 0.3062 0.3054 0.2949 0.2536 0.2497 0.2433 0.2101 0.1987 0.1740 0.1725 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.74440452 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399989.27894236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56002787 PAW double counting = 62421.97615330 -60801.62101154 entropy T*S EENTRO = 0.00491254 eigenvalues EBANDS = -2482.30512397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65454843 eV energy without entropy = -415.65946096 energy(sigma->0) = -415.65618594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10820 total energy-change (2. order) :-0.3698886E+00 (-0.1511313E-02) number of electron 674.0000015 magnetization 1.8963889 augmentation part 200.1441167 magnetization 1.9435062 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.144036 electrons x Angstroem Tr[quadrupol] -14408.246183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000607 eV added-field ion interaction 4.758282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13097E+00 rms(broyden)= 0.13097E+00 rms(prec ) = 0.15527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4237 21.7110 2.1205 2.1205 2.3534 2.3534 1.5633 1.5633 1.4328 0.8578 0.8578 0.7603 0.7603 0.8153 0.8153 0.5758 0.5758 0.5091 0.4708 0.1329 0.3422 0.3067 0.3067 0.3070 0.2826 0.2503 0.2503 0.2423 0.2101 0.1987 0.1741 0.1724 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.40985600 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399969.23593610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11654184 PAW double counting = 62439.43088336 -60819.17231197 entropy T*S EENTRO = 0.00409434 eigenvalues EBANDS = -2501.84259575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02443705 eV energy without entropy = -416.02853140 energy(sigma->0) = -416.02580183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11044 total energy-change (2. order) :-0.2557444E+00 (-0.1382134E-02) number of electron 674.0000015 magnetization 2.3094941 augmentation part 200.1485207 magnetization 2.2306019 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.192944 electrons x Angstroem Tr[quadrupol] -14407.338423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001089 eV added-field ion interaction 5.222636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10261E+00 rms(broyden)= 0.10261E+00 rms(prec ) = 0.12143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4201 21.6383 2.5620 2.5620 2.1024 2.1024 2.1252 1.1637 1.1637 1.1559 1.1559 0.8329 0.8329 0.7687 0.7687 0.6005 0.6005 0.4656 0.4656 0.4721 0.1329 0.3312 0.3057 0.3057 0.3087 0.2779 0.2526 0.2475 0.2409 0.2101 0.1987 0.1741 0.1724 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.87372780 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399945.72917185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.79490869 PAW double counting = 62463.91110213 -60843.75874031 entropy T*S EENTRO = 0.00289029 eigenvalues EBANDS = -2525.63992946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28018150 eV energy without entropy = -416.28307179 energy(sigma->0) = -416.28114493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11925 total energy-change (2. order) :-0.1113070E+00 (-0.2297898E-02) number of electron 674.0000015 magnetization 2.1213294 augmentation part 200.1626411 magnetization 1.9093246 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.263964 electrons x Angstroem Tr[quadrupol] -14406.261797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002038 eV added-field ion interaction 11.082866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91524E-01 rms(broyden)= 0.91521E-01 rms(prec ) = 0.96370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4334 21.9094 3.4613 2.4084 2.4084 2.0971 2.0971 1.2297 1.2297 1.1069 1.1069 0.8272 0.8272 0.7514 0.7514 0.6976 0.5971 0.5971 0.4941 0.4941 0.1329 0.3451 0.3061 0.3061 0.3212 0.2979 0.2725 0.2492 0.2492 0.2409 0.2101 0.1987 0.1741 0.1724 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.73300859 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399909.02586919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58730229 PAW double counting = 62487.93344433 -60867.87851257 entropy T*S EENTRO = 0.00211481 eigenvalues EBANDS = -2568.00800795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39148847 eV energy without entropy = -416.39360328 energy(sigma->0) = -416.39219341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11171 total energy-change (2. order) : 0.4902966E-02 (-0.1064235E-02) number of electron 674.0000015 magnetization 1.7216288 augmentation part 200.1795434 magnetization 1.5030091 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.307098 electrons x Angstroem Tr[quadrupol] -14405.376214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002759 eV added-field ion interaction 12.893900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90352E-01 rms(broyden)= 0.90349E-01 rms(prec ) = 0.92540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4270 22.1403 3.7538 2.5015 2.5015 2.1000 2.1000 1.2660 1.2660 1.1055 1.1055 0.8282 0.8282 0.7373 0.7373 0.7673 0.6394 0.6394 0.4942 0.4942 0.1329 0.3711 0.3310 0.3063 0.3063 0.3041 0.2787 0.1987 0.2101 0.2533 0.2533 0.2436 0.2373 0.1741 0.1724 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.54332225 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399882.42614260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52568825 PAW double counting = 62485.87742441 -60865.77908983 entropy T*S EENTRO = 0.00173921 eigenvalues EBANDS = -2596.39455841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38658550 eV energy without entropy = -416.38832471 energy(sigma->0) = -416.38716524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10882 total energy-change (2. order) :-0.8284590E-01 (-0.6410192E-03) number of electron 674.0000015 magnetization 1.1592362 augmentation part 200.1900722 magnetization 0.9832174 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.329340 electrons x Angstroem Tr[quadrupol] -14404.866496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003173 eV added-field ion interaction 14.810378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78953E-01 rms(broyden)= 0.78952E-01 rms(prec ) = 0.82697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 22.3970 4.0963 2.6295 2.6295 2.1097 2.1097 1.2640 1.2640 1.2262 1.2262 0.8275 0.8275 0.8792 0.7395 0.7395 0.6331 0.6331 0.5016 0.4868 0.4868 0.1329 0.3418 0.3060 0.3060 0.3221 0.3012 0.2734 0.2522 0.2469 0.2408 0.2101 0.1987 0.1741 0.1724 0.1673 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.45938563 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399865.79718166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40926644 PAW double counting = 62476.20590482 -60856.01609968 entropy T*S EENTRO = 0.00171174 eigenvalues EBANDS = -2614.99744991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46943140 eV energy without entropy = -416.47114314 energy(sigma->0) = -416.47000198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11287 total energy-change (2. order) :-0.1477261E+00 (-0.7561268E-03) number of electron 674.0000015 magnetization 0.8079743 augmentation part 200.1966011 magnetization 0.7005259 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.338905 electrons x Angstroem Tr[quadrupol] -14404.264930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003360 eV added-field ion interaction 14.229360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62105E-01 rms(broyden)= 0.62104E-01 rms(prec ) = 0.70025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4444 22.5319 4.9128 2.6821 2.6821 2.1183 2.1183 1.4256 1.4256 1.2257 1.2257 0.9267 0.8267 0.8267 0.7468 0.7468 0.6386 0.6386 0.5961 0.4933 0.4933 0.3868 0.1329 0.3377 0.3058 0.3058 0.3101 0.2828 0.2729 0.2514 0.2471 0.2404 0.2101 0.1987 0.1741 0.1724 0.1674 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.87818103 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399849.92909128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23349242 PAW double counting = 62465.68129835 -60845.37928121 entropy T*S EENTRO = 0.00234889 eigenvalues EBANDS = -2630.36913696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61715754 eV energy without entropy = -416.61950643 energy(sigma->0) = -416.61794050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11350 total energy-change (2. order) :-0.9626510E-01 (-0.6827066E-03) number of electron 674.0000015 magnetization 0.6680748 augmentation part 200.1936793 magnetization 0.5819364 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.341749 electrons x Angstroem Tr[quadrupol] -14403.755387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003417 eV added-field ion interaction 13.329127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49414E-01 rms(broyden)= 0.49413E-01 rms(prec ) = 0.56847E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 22.6030 6.1100 2.5655 2.5655 2.1219 2.1219 2.1081 1.2355 1.2355 1.0829 1.0829 0.8281 0.8281 0.7465 0.7465 0.7346 0.7346 0.5898 0.5012 0.5012 0.5019 0.1329 0.3391 0.3391 0.3061 0.3061 0.2994 0.2815 0.2544 0.2544 0.2462 0.2405 0.2101 0.1987 0.1741 0.1724 0.1674 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.97789091 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399837.32327016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11417234 PAW double counting = 62467.36474604 -60847.02040922 entropy T*S EENTRO = 0.00229544 eigenvalues EBANDS = -2642.09387921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71342264 eV energy without entropy = -416.71571808 energy(sigma->0) = -416.71418779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11220 total energy-change (2. order) :-0.7265453E-01 (-0.4689614E-03) number of electron 674.0000015 magnetization 0.4610860 augmentation part 200.1867518 magnetization 0.3681393 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.336566 electrons x Angstroem Tr[quadrupol] -14403.530172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003314 eV added-field ion interaction 13.126959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39183E-01 rms(broyden)= 0.39182E-01 rms(prec ) = 0.43525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4813 22.7015 7.0294 2.6380 2.6380 2.4104 2.1206 2.1206 1.2412 1.2412 1.1747 1.1747 0.8302 0.8302 0.7440 0.7440 0.7548 0.7548 0.5869 0.5869 0.4914 0.4914 0.4115 0.1329 0.3427 0.3061 0.3061 0.3138 0.3024 0.2740 0.2101 0.1987 0.2526 0.2526 0.2400 0.2448 0.1741 0.1724 0.1674 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.77582559 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399831.56774619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02963720 PAW double counting = 62476.78801872 -60856.48666552 entropy T*S EENTRO = 0.00219696 eigenvalues EBANDS = -2647.59237514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78607717 eV energy without entropy = -416.78827414 energy(sigma->0) = -416.78680949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11471 total energy-change (2. order) :-0.8263106E-01 (-0.4719367E-03) number of electron 674.0000015 magnetization 0.3394610 augmentation part 200.1816223 magnetization 0.2660419 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.311895 electrons x Angstroem Tr[quadrupol] -14403.498593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002846 eV added-field ion interaction 12.164722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29985E-01 rms(broyden)= 0.29985E-01 rms(prec ) = 0.36275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5077 22.8022 7.9597 2.7807 2.7807 2.6744 2.1188 2.1188 1.2698 1.2698 1.2527 1.2527 0.8298 0.8298 0.7474 0.7474 0.7700 0.7700 0.7281 0.6454 0.5655 0.4901 0.4901 0.1329 0.3703 0.3406 0.3061 0.3061 0.3113 0.3012 0.2745 0.2101 0.1987 0.2508 0.2508 0.2402 0.2439 0.1741 0.1724 0.1674 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.81405744 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399831.35079548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95008158 PAW double counting = 62479.30425027 -60859.03734948 entropy T*S EENTRO = 0.00228698 eigenvalues EBANDS = -2646.81627075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86870824 eV energy without entropy = -416.87099521 energy(sigma->0) = -416.86947056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11468 total energy-change (2. order) :-0.5815743E-01 (-0.3579252E-03) number of electron 674.0000015 magnetization 0.3089365 augmentation part 200.1817840 magnetization 0.2562899 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.286932 electrons x Angstroem Tr[quadrupol] -14403.588708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002409 eV added-field ion interaction 11.191114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21995E-01 rms(broyden)= 0.21994E-01 rms(prec ) = 0.25959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 22.7652 9.0611 2.8539 2.7783 2.7783 2.1196 2.1196 1.2850 1.2850 1.3178 1.3178 0.8309 0.8309 0.7473 0.7473 0.8379 0.8379 0.7107 0.7107 0.5722 0.4915 0.4915 0.4167 0.1329 0.3443 0.3443 0.3061 0.3061 0.3050 0.2994 0.2734 0.2101 0.1987 0.2507 0.2507 0.2400 0.2439 0.1741 0.1724 0.1674 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.84088593 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399834.18944673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89896865 PAW double counting = 62476.78245124 -60856.53256086 entropy T*S EENTRO = 0.00242400 eigenvalues EBANDS = -2642.99461912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92686567 eV energy without entropy = -416.92928967 energy(sigma->0) = -416.92767367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11361 total energy-change (2. order) :-0.4962244E-01 (-0.2482919E-03) number of electron 674.0000015 magnetization 0.2744978 augmentation part 200.1806775 magnetization 0.2241075 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.270988 electrons x Angstroem Tr[quadrupol] -14403.595569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002148 eV added-field ion interaction 10.569236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19107E-01 rms(broyden)= 0.19107E-01 rms(prec ) = 0.22849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5394 22.6219 10.3395 2.8799 2.8799 2.8013 2.1204 2.1204 1.7378 1.2829 1.2829 1.1071 1.1071 0.9656 0.8308 0.8308 0.7464 0.7464 0.7074 0.7074 0.5672 0.5672 0.4943 0.4943 0.1329 0.3804 0.3421 0.3061 0.3061 0.3192 0.2994 0.2101 0.1987 0.2846 0.2724 0.2507 0.2505 0.2401 0.2439 0.1741 0.1724 0.1674 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.21926862 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399834.79162389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85647385 PAW double counting = 62476.48756667 -60856.24990420 entropy T*S EENTRO = 0.00235825 eigenvalues EBANDS = -2641.76565863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97648811 eV energy without entropy = -416.97884636 energy(sigma->0) = -416.97727419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11305 total energy-change (2. order) :-0.5793691E-01 (-0.1499571E-03) number of electron 674.0000015 magnetization 0.1763572 augmentation part 200.1780008 magnetization 0.1290824 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.257673 electrons x Angstroem Tr[quadrupol] -14403.595155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001942 eV added-field ion interaction 10.049950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22119E-01 rms(broyden)= 0.22118E-01 rms(prec ) = 0.27827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5431 22.6625 11.0025 2.9961 2.9961 2.7228 2.1197 2.1197 2.0417 1.2716 1.2716 1.1510 1.1510 0.9238 0.8301 0.8301 0.7468 0.7468 0.7417 0.7417 0.5938 0.5938 0.4915 0.4915 0.4320 0.1329 0.3663 0.3441 0.3062 0.3062 0.3064 0.3064 0.1987 0.2101 0.2762 0.2701 0.2504 0.2504 0.2402 0.2433 0.1741 0.1724 0.1674 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.70018903 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399835.32888076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81001104 PAW double counting = 62476.05581302 -60855.81593636 entropy T*S EENTRO = 0.00230204 eigenvalues EBANDS = -2640.72295424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03442501 eV energy without entropy = -417.03672705 energy(sigma->0) = -417.03519236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11071 total energy-change (2. order) :-0.4595974E-01 (-0.7644774E-04) number of electron 674.0000015 magnetization 0.0323586 augmentation part 200.1766467 magnetization 0.0027148 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.244714 electrons x Angstroem Tr[quadrupol] -14403.657446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001752 eV added-field ion interaction 9.544482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15829E-01 rms(broyden)= 0.15829E-01 rms(prec ) = 0.19889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5488 22.8358 11.4255 3.0986 3.0986 2.5110 2.5110 2.1187 2.1187 1.2777 1.2777 1.2083 1.0826 1.0826 0.8301 0.8301 0.7470 0.7470 0.8190 0.6961 0.6961 0.5727 0.5727 0.4897 0.4897 0.3844 0.1329 0.3426 0.3295 0.3061 0.3061 0.3017 0.3017 0.1987 0.2101 0.2743 0.2597 0.2505 0.2505 0.2401 0.2434 0.1741 0.1724 0.1674 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.19491090 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399837.29905099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77262309 PAW double counting = 62474.19261459 -60853.94880083 entropy T*S EENTRO = 0.00225845 eigenvalues EBANDS = -2638.25997117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08038475 eV energy without entropy = -417.08264320 energy(sigma->0) = -417.08113757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11036 total energy-change (2. order) :-0.3046001E-01 (-0.4437911E-04) number of electron 674.0000015 magnetization -0.0565376 augmentation part 200.1762603 magnetization -0.0583803 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.232777 electrons x Angstroem Tr[quadrupol] -14403.742548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001585 eV added-field ion interaction 9.078938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70288E-02 rms(broyden)= 0.70281E-02 rms(prec ) = 0.80762E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5753 23.1379 11.1169 3.1501 2.1215 2.1215 2.5007 2.5007 1.3689 1.3689 1.1814 1.1814 0.8239 0.8239 0.6934 0.6934 0.5695 0.5695 0.6368 0.6368 0.6007 0.4170 0.4170 0.1350 0.3763 0.3505 0.1640 0.1673 0.1742 0.1724 0.1988 0.3169 0.2137 0.3070 0.2927 0.2738 0.2398 0.2429 0.2543 0.2503 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.72953373 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399839.70107256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74882448 PAW double counting = 62471.09404816 -60850.83909911 entropy T*S EENTRO = 0.00240390 eigenvalues EBANDS = -2635.41051458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11084476 eV energy without entropy = -417.11324866 energy(sigma->0) = -417.11164606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10448 total energy-change (2. order) :-0.1323769E-01 (-0.1588197E-04) number of electron 674.0000015 magnetization -0.0528351 augmentation part 200.1759466 magnetization -0.0369968 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.224985 electrons x Angstroem Tr[quadrupol] -14403.803174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001481 eV added-field ion interaction 8.775002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56564E-02 rms(broyden)= 0.56560E-02 rms(prec ) = 0.59529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5724 23.0961 11.3915 3.7155 2.1315 2.1315 2.4806 2.4806 1.4275 1.4275 1.1677 1.1677 0.8521 0.8521 0.6955 0.6955 0.7354 0.6510 0.6233 0.5509 0.5509 0.4768 0.4155 0.3964 0.1357 0.3722 0.3459 0.1640 0.1673 0.1742 0.1724 0.3151 0.3050 0.1988 0.2137 0.2818 0.2749 0.2514 0.2514 0.2397 0.2433 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.42570257 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399841.48665243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74252183 PAW double counting = 62467.33892924 -60847.05902318 entropy T*S EENTRO = 0.00252540 eigenvalues EBANDS = -2633.35311710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12408245 eV energy without entropy = -417.12660785 energy(sigma->0) = -417.12492425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8648 total energy-change (2. order) :-0.6239517E-02 (-0.7201611E-05) number of electron 674.0000015 magnetization -0.0374848 augmentation part 200.1756160 magnetization -0.0218472 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.220745 electrons x Angstroem Tr[quadrupol] -14403.827050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001426 eV added-field ion interaction 8.609650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50799E-02 rms(broyden)= 0.50797E-02 rms(prec ) = 0.62588E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5765 23.1089 11.7608 4.0622 2.1196 2.1196 2.4907 2.4907 1.4546 1.4546 1.2898 1.2898 0.9379 0.8282 0.8282 0.6979 0.6979 0.5662 0.5662 0.6394 0.6394 0.6126 0.4804 0.4118 0.1237 0.3782 0.3519 0.3299 0.1640 0.1673 0.1742 0.1724 0.3114 0.3033 0.1988 0.2136 0.2775 0.2720 0.2396 0.2426 0.2450 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.26040535 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399842.40814914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74034698 PAW double counting = 62467.57026942 -60847.28939909 entropy T*S EENTRO = 0.00250928 eigenvalues EBANDS = -2632.27133597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13032197 eV energy without entropy = -417.13283124 energy(sigma->0) = -417.13115839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8490 total energy-change (2. order) :-0.4676815E-02 (-0.6560481E-05) number of electron 674.0000015 magnetization -0.0276261 augmentation part 200.1756876 magnetization -0.0152619 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.218152 electrons x Angstroem Tr[quadrupol] -14403.876547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001392 eV added-field ion interaction 9.159391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25473E-02 rms(broyden)= 0.25471E-02 rms(prec ) = 0.28749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5733 23.0982 11.9569 4.2269 2.1264 2.1264 2.6595 2.3506 1.7312 1.3201 1.3201 1.2165 1.2165 0.8348 0.8348 0.6971 0.6971 0.7908 0.5733 0.5733 0.6507 0.6298 0.5550 0.4411 0.1298 0.3910 0.3568 0.3513 0.1640 0.1741 0.1723 0.1674 0.1988 0.3190 0.3113 0.3019 0.2138 0.2745 0.2708 0.2510 0.2510 0.2442 0.2423 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.81017922 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399843.04539961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73753601 PAW double counting = 62467.91192645 -60847.62969115 entropy T*S EENTRO = 0.00251710 eigenvalues EBANDS = -2632.18709802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13499878 eV energy without entropy = -417.13751589 energy(sigma->0) = -417.13583782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7624 total energy-change (2. order) :-0.1932910E-02 (-0.2921486E-05) number of electron 674.0000015 magnetization -0.0195944 augmentation part 200.1755743 magnetization -0.0101996 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.216908 electrons x Angstroem Tr[quadrupol] -14403.883657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001376 eV added-field ion interaction 9.107151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16512E-02 rms(broyden)= 0.16510E-02 rms(prec ) = 0.17186E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5631 23.0775 12.0080 4.3647 2.1421 2.1421 2.6452 2.3926 1.8698 1.3287 1.3287 1.3420 1.3420 0.8513 0.8513 0.6930 0.6930 0.8461 0.5798 0.5798 0.6437 0.6437 0.5723 0.4490 0.1342 0.3920 0.3563 0.3563 0.3521 0.1640 0.1741 0.1723 0.1674 0.1989 0.2139 0.3210 0.3107 0.3006 0.2752 0.2709 0.2511 0.2511 0.2444 0.2424 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.75795511 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399843.42104795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73674396 PAW double counting = 62468.24468317 -60847.96129352 entropy T*S EENTRO = 0.00253263 eigenvalues EBANDS = -2631.76153630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13693169 eV energy without entropy = -417.13946433 energy(sigma->0) = -417.13777590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6763 total energy-change (2. order) :-0.5870544E-03 (-0.1240874E-05) number of electron 674.0000015 magnetization -0.0134202 augmentation part 200.1752992 magnetization -0.0066592 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.216264 electrons x Angstroem Tr[quadrupol] -14403.886917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001368 eV added-field ion interaction 9.080126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11064E-02 rms(broyden)= 0.11061E-02 rms(prec ) = 0.11591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5480 21.1345 11.7614 3.8022 1.7815 1.7815 2.2825 2.2825 1.9575 1.1907 1.1361 1.1361 0.8195 0.8195 0.8738 0.7915 0.7915 0.6543 0.5947 0.5455 0.5455 0.4372 0.3865 0.1374 0.3499 0.3499 0.1989 0.1639 0.1674 0.1724 0.1716 0.3168 0.3061 0.3018 0.2758 0.2699 0.2586 0.2367 0.2425 0.2451 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.73093867 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399843.71455570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73754346 PAW double counting = 62468.45310388 -60848.16878601 entropy T*S EENTRO = 0.00252679 eigenvalues EBANDS = -2631.44332105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13751875 eV energy without entropy = -417.14004554 energy(sigma->0) = -417.13836101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6117 total energy-change (2. order) :-0.1569477E-03 (-0.5664720E-06) number of electron 674.0000015 magnetization -0.0106967 augmentation part 200.1751826 magnetization -0.0058349 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.215761 electrons x Angstroem Tr[quadrupol] -14403.954532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001362 eV added-field ion interaction 10.346530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95444E-03 rms(broyden)= 0.95417E-03 rms(prec ) = 0.10570E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5401 21.1458 11.8123 3.9218 1.8398 1.8398 2.3427 2.3427 2.0746 1.1924 1.1924 1.1545 0.8169 0.8169 0.8878 0.8878 0.8183 0.6934 0.5823 0.5823 0.6102 0.4325 0.1368 0.3948 0.3826 0.3488 0.1990 0.1639 0.1674 0.1724 0.1716 0.3338 0.2356 0.2568 0.2425 0.2489 0.2451 0.2698 0.2758 0.3057 0.3028 0.3012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.99734870 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399843.93511420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73840940 PAW double counting = 62468.58168366 -60848.29772247 entropy T*S EENTRO = 0.00252782 eigenvalues EBANDS = -2632.48983983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13767569 eV energy without entropy = -417.14020352 energy(sigma->0) = -417.13851830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5067 total energy-change (2. order) :-0.1577081E-03 (-0.4374025E-06) number of electron 674.0000015 magnetization -0.0070778 augmentation part 200.1753180 magnetization -0.0030562 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.215705 electrons x Angstroem Tr[quadrupol] -14404.017455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001361 eV added-field ion interaction 11.631016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65931E-03 rms(broyden)= 0.65893E-03 rms(prec ) = 0.68354E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5349 21.1432 11.8603 3.9528 2.5286 2.5286 1.8227 1.8227 2.0896 1.3203 1.3203 1.0618 1.0618 0.8067 0.8067 0.9028 0.8403 0.6600 0.6543 0.6543 0.5997 0.5221 0.4399 0.1326 0.3857 0.3514 0.3514 0.1639 0.1674 0.1721 0.1722 0.1989 0.3209 0.3068 0.3021 0.2314 0.2785 0.2737 0.2665 0.2567 0.2423 0.2471 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.28183548 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399843.97610689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73836976 PAW double counting = 62468.62372862 -60848.34040418 entropy T*S EENTRO = 0.00252658 eigenvalues EBANDS = -2633.73281399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13783340 eV energy without entropy = -417.14035998 energy(sigma->0) = -417.13867560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4796 total energy-change (2. order) :-0.6504847E-04 (-0.2544663E-06) number of electron 674.0000015 magnetization -0.0069691 augmentation part 200.1753007 magnetization -0.0041532 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.215746 electrons x Angstroem Tr[quadrupol] -14404.079851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001362 eV added-field ion interaction 12.920629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55064E-03 rms(broyden)= 0.55020E-03 rms(prec ) = 0.58675E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5258 21.2244 11.8765 3.9589 2.6441 2.6441 1.8264 1.8264 2.1028 1.6332 1.3897 1.0512 1.0512 0.8065 0.8065 0.9126 0.8215 0.7052 0.7052 0.6372 0.5959 0.5366 0.4369 0.1322 0.3972 0.3815 0.1986 0.1639 0.1674 0.1725 0.1718 0.3511 0.3387 0.2212 0.3173 0.3034 0.3032 0.2759 0.2716 0.2591 0.2538 0.2427 0.2469 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.57144858 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399844.01610055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73862166 PAW double counting = 62468.69535827 -60848.41262127 entropy T*S EENTRO = 0.00253101 eigenvalues EBANDS = -2634.98216737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13789845 eV energy without entropy = -417.14042946 energy(sigma->0) = -417.13874212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4074 total energy-change (2. order) :-0.8128149E-04 (-0.1585280E-06) number of electron 674.0000015 magnetization -0.0062586 augmentation part 200.1753210 magnetization -0.0037134 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.215968 electrons x Angstroem Tr[quadrupol] -14404.108455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001365 eV added-field ion interaction 13.578297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49987E-03 rms(broyden)= 0.49939E-03 rms(prec ) = 0.54617E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5225 21.3172 11.8676 3.9860 2.9647 2.5528 2.2501 1.7894 1.7894 1.7805 1.3913 1.0904 1.0904 0.8086 0.8086 0.9250 0.9250 0.7117 0.7117 0.6993 0.6093 0.5503 0.5503 0.4516 0.1334 0.3870 0.3741 0.3495 0.1639 0.1674 0.1721 0.1721 0.1987 0.2110 0.3292 0.3146 0.3025 0.3025 0.2762 0.2711 0.2589 0.2500 0.2425 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.22911371 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399844.00701434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73857788 PAW double counting = 62468.70804291 -60848.42587869 entropy T*S EENTRO = 0.00252806 eigenvalues EBANDS = -2635.64838048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13797973 eV energy without entropy = -417.14050780 energy(sigma->0) = -417.13882242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3753 total energy-change (2. order) :-0.6785800E-04 (-0.1053280E-06) number of electron 674.0000015 magnetization -0.0049008 augmentation part 200.1753170 magnetization -0.0026244 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.216122 electrons x Angstroem Tr[quadrupol] -14404.137090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001366 eV added-field ion interaction 14.232812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40506E-03 rms(broyden)= 0.40448E-03 rms(prec ) = 0.43010E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2621 11.8915 9.0328 3.1158 2.4729 2.4729 1.5688 1.5688 2.0279 1.8277 1.3942 1.1931 1.0166 0.7641 0.7641 0.8356 0.7445 0.7286 0.6190 0.5548 0.5548 0.4332 0.3880 0.3661 0.3511 0.1485 0.1638 0.1709 0.1716 0.1674 0.2119 0.3187 0.3143 0.3046 0.2979 0.2755 0.2705 0.2506 0.2408 0.2429 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.88362682 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399843.99392900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73852747 PAW double counting = 62468.71575649 -60848.43390608 entropy T*S EENTRO = 0.00252747 eigenvalues EBANDS = -2636.31568196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13804759 eV energy without entropy = -417.14057506 energy(sigma->0) = -417.13889008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3523 total energy-change (2. order) :-0.7014976E-04 (-0.6671438E-07) number of electron 674.0000015 magnetization -0.0036616 augmentation part 200.1752912 magnetization -0.0018179 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.216311 electrons x Angstroem Tr[quadrupol] -14404.132944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001369 eV added-field ion interaction 14.245213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27861E-03 rms(broyden)= 0.27776E-03 rms(prec ) = 0.29137E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2698 11.8913 9.1129 2.9852 2.9852 2.5523 2.2634 1.6243 1.6243 1.7554 1.5184 1.1849 1.0456 0.7693 0.7693 0.8394 0.8394 0.7380 0.5964 0.5780 0.5780 0.5396 0.4063 0.3851 0.3657 0.1494 0.1638 0.1705 0.1717 0.1674 0.3417 0.2109 0.3103 0.3103 0.3000 0.2913 0.2757 0.2704 0.2506 0.2406 0.2453 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.89602479 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399843.97751689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73851454 PAW double counting = 62468.70586683 -60848.42397431 entropy T*S EENTRO = 0.00252769 eigenvalues EBANDS = -2636.34459161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13811774 eV energy without entropy = -417.14064543 energy(sigma->0) = -417.13896030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3524 total energy-change (2. order) :-0.8240673E-04 (-0.6594927E-07) number of electron 674.0000015 magnetization -0.0018670 augmentation part 200.1752460 magnetization -0.0003891 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.216359 electrons x Angstroem Tr[quadrupol] -14404.162298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001369 eV added-field ion interaction 14.893940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23712E-03 rms(broyden)= 0.23612E-03 rms(prec ) = 0.24722E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 11.8931 9.0568 3.5737 3.2942 2.5011 2.2875 1.5374 1.5374 1.6194 1.6194 1.1715 1.1715 0.9923 0.7461 0.7461 0.8547 0.7405 0.6663 0.6494 0.5674 0.5536 0.4519 0.3925 0.1453 0.3667 0.3622 0.1718 0.1709 0.1639 0.1674 0.2088 0.3283 0.3119 0.3080 0.2963 0.2768 0.2768 0.2701 0.2505 0.2406 0.2429 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.54475132 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399843.98442921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73855396 PAW double counting = 62468.67854327 -60848.39645339 entropy T*S EENTRO = 0.00252563 eigenvalues EBANDS = -2636.98672295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13820015 eV energy without entropy = -417.14072577 energy(sigma->0) = -417.13904202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) :-0.5636605E-04 (-0.6207970E-07) number of electron 674.0000015 magnetization -0.0013825 augmentation part 200.1752169 magnetization -0.0004868 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.216468 electrons x Angstroem Tr[quadrupol] -14404.159201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001371 eV added-field ion interaction 14.901417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16082E-03 rms(broyden)= 0.15935E-03 rms(prec ) = 0.16524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2830 11.9064 8.9550 4.5571 3.2107 2.5047 2.3283 1.4807 1.4807 1.7469 1.7469 1.2508 1.2508 1.0592 0.7383 0.7383 0.8401 0.7630 0.7335 0.6364 0.5841 0.5575 0.5575 0.3961 0.3837 0.1450 0.3665 0.3530 0.1717 0.1709 0.1639 0.1674 0.1968 0.3259 0.3121 0.3053 0.2960 0.2755 0.2708 0.2643 0.2506 0.2401 0.2458 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.55222747 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399844.00314190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73866131 PAW double counting = 62468.67472494 -60848.39265029 entropy T*S EENTRO = 0.00252562 eigenvalues EBANDS = -2636.97563488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13825651 eV energy without entropy = -417.14078213 energy(sigma->0) = -417.13909839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2787 total energy-change (2. order) :-0.5358503E-04 (-0.2494819E-07) number of electron 674.0000015 magnetization -0.0015065 augmentation part 200.1752090 magnetization -0.0008413 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.216547 electrons x Angstroem Tr[quadrupol] -14404.156714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001372 eV added-field ion interaction 14.906899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13534E-03 rms(broyden)= 0.13359E-03 rms(prec ) = 0.14046E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 11.9318 8.7432 5.4949 3.2510 2.4429 2.3064 1.4758 1.4758 1.8349 1.8349 1.3384 1.3384 1.0910 0.7573 0.7573 0.8227 0.7998 0.7502 0.6615 0.5936 0.5596 0.5596 0.4808 0.3914 0.3783 0.1433 0.3635 0.1855 0.1639 0.1700 0.1674 0.1719 0.3351 0.3186 0.3099 0.2958 0.2272 0.2793 0.2750 0.2703 0.2430 0.2475 0.2475 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.55770826 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399844.00449426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73865829 PAW double counting = 62468.65622744 -60848.37417199 entropy T*S EENTRO = 0.00252687 eigenvalues EBANDS = -2636.97979593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13831010 eV energy without entropy = -417.14083696 energy(sigma->0) = -417.13915239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2646 total energy-change (2. order) :-0.4901020E-04 (-0.1935089E-07) number of electron 674.0000015 magnetization -0.0007865 augmentation part 200.1752190 magnetization -0.0002174 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.216645 electrons x Angstroem Tr[quadrupol] -14404.154344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001373 eV added-field ion interaction 14.913608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11575E-03 rms(broyden)= 0.11369E-03 rms(prec ) = 0.11889E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2824 11.8209 6.4071 6.4071 2.9270 2.2929 2.2929 2.2323 1.2813 1.2311 1.2311 0.9340 0.9340 0.8744 0.8744 0.7795 0.7795 0.7098 0.5423 0.5423 0.6116 0.5602 0.4152 0.3979 0.1400 0.1638 0.1674 0.1718 0.1801 0.3511 0.3397 0.3256 0.2257 0.3028 0.2952 0.2803 0.2734 0.2619 0.2487 0.2437 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.56441568 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399843.99435031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73860337 PAW double counting = 62468.65069417 -60848.36874814 entropy T*S EENTRO = 0.00252510 eigenvalues EBANDS = -2636.99653019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13835911 eV energy without entropy = -417.14088421 energy(sigma->0) = -417.13920081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3189 total energy-change (2. order) :-0.4857329E-04 (-0.4399903E-07) number of electron 674.0000015 magnetization -0.0007895 augmentation part 200.1752037 magnetization -0.0004952 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.216706 electrons x Angstroem Tr[quadrupol] -14404.151633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction 14.917841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71349E-04 rms(broyden)= 0.67961E-04 rms(prec ) = 0.76746E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3144 11.8582 7.0004 7.0004 2.9534 2.7213 2.3241 2.3241 0.9513 0.9513 1.2972 1.2972 1.1165 1.1165 0.8560 0.8560 0.7426 0.7426 0.5420 0.5420 0.6205 0.5961 0.4979 0.4062 0.1422 0.3812 0.1638 0.1673 0.1718 0.1778 0.3476 0.3413 0.3256 0.2143 0.3027 0.2949 0.2759 0.2732 0.2614 0.2491 0.2447 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.56864770 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399843.99124740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73859583 PAW double counting = 62468.65902961 -60848.37718705 entropy T*S EENTRO = 0.00252591 eigenvalues EBANDS = -2637.00380350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13840768 eV energy without entropy = -417.14093359 energy(sigma->0) = -417.13924965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2906 total energy-change (2. order) :-0.3065765E-04 (-0.3001344E-07) number of electron 674.0000015 magnetization -0.0003404 augmentation part 200.1752075 magnetization -0.0001228 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.216833 electrons x Angstroem Tr[quadrupol] -14403.887667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001375 eV added-field ion interaction 9.750979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70210E-04 rms(broyden)= 0.66764E-04 rms(prec ) = 0.87721E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3262 11.8620 7.3384 7.3384 3.1620 2.8636 2.3896 2.3034 1.4041 0.9484 0.9484 1.3055 1.1441 1.1441 0.8591 0.8591 0.7861 0.7861 0.5333 0.5333 0.6146 0.6146 0.5866 0.1262 0.4334 0.4021 0.1638 0.1673 0.1719 0.1780 0.3586 0.3525 0.3374 0.2127 0.3254 0.3040 0.2956 0.2595 0.2437 0.2449 0.2491 0.2757 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.40178406 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399843.98767815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73857737 PAW double counting = 62468.66485123 -60848.38308631 entropy T*S EENTRO = 0.00252517 eigenvalues EBANDS = -2631.84044293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13843834 eV energy without entropy = -417.14096351 energy(sigma->0) = -417.13928006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2581 total energy-change (2. order) :-0.1038214E-04 (-0.1382179E-07) number of electron 674.0000015 magnetization -0.0005351 augmentation part 200.1751951 magnetization -0.0004426 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.216772 electrons x Angstroem Tr[quadrupol] -14403.788613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001375 eV added-field ion interaction 7.807929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71388E-04 rms(broyden)= 0.67999E-04 rms(prec ) = 0.95920E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3326 11.8818 8.2225 7.2087 3.2482 2.8808 2.3925 2.2537 1.5295 0.9438 0.9438 1.2655 1.1564 1.1564 1.0618 0.8939 0.7726 0.7726 0.6633 0.6316 0.5295 0.5295 0.5857 0.0740 0.4448 0.4448 0.3988 0.1639 0.1671 0.1719 0.1792 0.3590 0.3549 0.3374 0.2137 0.3256 0.3044 0.2962 0.2583 0.2492 0.2437 0.2447 0.2758 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.45873513 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399843.98479226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73858107 PAW double counting = 62468.67134560 -60848.38956329 entropy T*S EENTRO = 0.00252498 eigenvalues EBANDS = -2629.90031117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13844872 eV energy without entropy = -417.14097370 energy(sigma->0) = -417.13929038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2285 total energy-change (2. order) :-0.5100359E-05 (-0.6958455E-08) number of electron 674.0000015 magnetization -0.0005351 augmentation part 200.1751951 magnetization -0.0004426 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.216694 electrons x Angstroem Tr[quadrupol] -14403.755726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction 7.158570 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.80937713 Ewald energy TEWEN = 350017.31439790 -Hartree energ DENC = -399843.98683662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73857996 PAW double counting = 62468.67424499 -60848.39245978 entropy T*S EENTRO = 0.00252473 eigenvalues EBANDS = -2629.24891545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13845382 eV energy without entropy = -417.14097855 energy(sigma->0) = -417.13929540 -------------------------------------------------------------------------------------------------------- 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 -74.0102 2 -74.0089 3 -74.0109 4 -74.0069 5 -74.0056 6 -73.9895 7 -74.0074 8 -74.0053 9 -73.9907 10 -74.0060 11 -74.0078 12 -74.0068 13 -73.9902 14 -74.0048 15 -74.0052 16 -73.9901 17 -74.5126 18 -74.5052 19 -74.5127 20 -74.4961 21 -74.5109 22 -74.4970 23 -74.5066 24 -74.4764 25 -74.5118 26 -74.5143 27 -74.4982 28 -74.4835 29 -74.5268 30 -74.5215 31 -74.4793 32 -74.5225 33 -74.4772 34 -74.4685 35 -74.4899 36 -74.4808 37 -74.4785 38 -74.4838 39 -74.4844 40 -74.4784 41 -74.4788 42 -74.4880 43 -74.4851 44 -74.4840 45 -74.4824 46 -74.4879 47 -74.4845 48 -74.4761 49 -74.0242 50 -73.9548 51 -74.2928 52 -73.9623 53 -73.9574 54 -73.9769 55 -73.9516 56 -73.9921 57 -73.9559 58 -73.9571 59 -73.9726 60 -73.9863 61 -73.9860 62 -73.9704 63 -73.9931 64 -73.9855 65 -41.5155 66 -41.2690 67 -40.0267 68 -40.8062 69 -78.1773 70 -77.3365 71 -75.7587 72 -76.0944 73 -94.1451 E-fermi : -0.3166 XC(G=0): -5.1571 alpha+bet : -5.3732 Fermi energy: -0.3165573242 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3201 1.00000 2 -22.6326 1.00000 3 -21.6636 1.00000 4 -20.6067 1.00000 5 -10.3566 1.00000 6 -10.1559 1.00000 7 -9.9422 1.00000 8 -9.6690 1.00000 9 -8.5926 1.00000 10 -8.1133 1.00000 11 -8.1079 1.00000 12 -8.1062 1.00000 13 -8.1023 1.00000 14 -8.0962 1.00000 15 -8.0948 1.00000 16 -7.8145 1.00000 17 -7.4634 1.00000 18 -7.4112 1.00000 19 -7.2046 1.00000 20 -7.1723 1.00000 21 -7.1682 1.00000 22 -7.1199 1.00000 23 -7.0292 1.00000 24 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INCAR file will 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) -37.67425 E6 (eV) : -19.9054 E8 (eV) : -17.7688 % 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 385598.89134384819.43340************ -215.08213 357.45975 159.07202 Hartree395737.02204395134.56310************ -79.86119 231.27124 189.37460 E(xc) -2991.90551 -2992.67030 -3011.23840 -0.52633 0.45937 -0.17848 Local ************************799253.08968 265.67316 -580.03931 -359.92643 n-local 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of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.376E+00 -.146E+00 0.287E+04 0.381E+00 0.150E+00 -.287E+04 -.115E-01 0.358E-02 -.117E+01 -.151E-03 -.396E-04 -.189E-02 -.104E+00 -.987E-01 0.287E+04 0.102E+00 0.108E+00 -.287E+04 0.949E-03 -.124E-01 -.116E+01 -.349E-05 -.121E-04 -.181E-02 -.489E+00 -.548E+00 0.287E+04 0.483E+00 0.549E+00 -.287E+04 0.106E-01 0.679E-02 -.117E+01 -.554E-04 -.172E-03 -.186E-02 -.180E+00 -.498E+00 0.287E+04 0.178E+00 0.504E+00 -.287E+04 0.291E-03 -.196E-02 -.122E+01 -.293E-04 -.780E-04 -.186E-02 -.277E+00 0.592E-03 0.287E+04 0.273E+00 -.204E-01 -.287E+04 -.895E-02 0.161E-01 -.118E+01 -.176E-03 -.657E-04 -.191E-02 -.668E+00 -.893E-01 0.287E+04 0.609E+00 0.655E-01 -.287E+04 0.344E-01 0.156E-01 -.121E+01 -.149E-03 0.174E-04 -.191E-02 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-.258E+01 0.359E-04 0.130E-03 0.106E-02 ----------------------------------------------------------------------------------------------- -.149E+02 0.129E+01 0.390E+02 0.782E-12 -.199E-12 0.105E-10 0.149E+02 -.129E+01 -.388E+02 0.317E-03 0.402E-03 -.249E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08682 6.40109 29.05068 -0.007295 0.006973 -0.214963 9.70101 8.80138 29.05066 -0.001714 -0.003268 -0.217158 8.31521 6.40109 29.05069 0.004604 0.006851 -0.212602 6.92928 8.80145 29.05039 -0.002011 0.003844 -0.246993 12.47266 4.00061 29.05076 -0.012443 -0.003828 -0.210417 11.08669 1.60021 29.05039 -0.025357 -0.008232 -0.249349 9.70101 4.00062 29.05041 -0.002662 -0.001460 -0.245268 2.77163 1.60026 29.05074 -0.010750 -0.001899 -0.212711 15.24445 8.80162 29.05045 -0.002816 0.025592 -0.241340 13.85856 6.40116 29.05074 -0.005421 0.017926 -0.211338 12.47275 8.80145 29.05043 -0.000043 0.004905 -0.243248 5.54345 6.40115 29.05074 0.001526 0.015178 -0.209222 8.31532 1.60020 29.05040 0.019497 -0.008374 -0.247184 6.92939 4.00064 29.05073 0.011756 -0.001013 -0.210405 5.54351 1.60020 29.05075 0.009779 -0.007382 -0.210935 4.15755 4.00066 29.05058 -0.002648 0.002381 -0.230930 12.47264 7.20089 2.26457 -0.007792 -0.027569 0.195700 11.08697 4.80081 2.26451 0.015115 0.010094 0.188825 9.70100 7.20104 2.26498 0.002588 -0.010288 0.244175 2.77208 4.80035 2.26565 0.052051 -0.048370 0.324086 11.08668 9.60144 2.26453 -0.019443 -0.007926 0.190315 4.15734 2.40076 2.26549 -0.022523 0.052263 0.303717 8.31529 9.60151 2.26442 0.021242 -0.000556 0.178021 1.38656 2.40072 2.26510 0.091386 0.043629 0.257197 8.31518 4.80086 2.26440 0.008224 0.016761 0.177233 6.92938 7.20110 2.26446 0.017471 -0.003938 0.183183 5.54292 4.80045 2.26524 -0.059346 -0.036543 0.278577 4.15751 7.20046 2.26475 -0.002226 -0.081503 0.219209 9.70117 2.40010 2.26448 0.022570 -0.033212 0.184322 8.31526 0.00007 2.26448 0.019108 0.013100 0.185489 6.92870 2.40054 2.26470 -0.066703 0.023034 0.213169 11.08683 0.00011 2.26436 -0.003646 0.016689 0.172108 5.53367 3.19800 4.53575 -0.002637 0.005675 0.002876 4.15970 5.58855 4.54157 0.001598 -0.005297 0.011803 2.78471 3.20182 4.55014 0.003101 0.002862 0.006197 12.47322 5.59677 4.52347 0.004576 -0.004842 0.022897 6.93539 0.79629 4.51678 -0.000877 0.006137 0.026208 11.09121 7.99600 4.52108 0.006091 0.006674 0.016666 4.15886 0.79084 4.52096 0.001054 0.010793 0.025494 13.86379 7.99711 4.51584 0.001871 0.000087 0.026807 9.70253 5.59317 4.52452 0.001418 -0.008777 0.015312 8.32178 3.18911 4.51052 -0.003803 -0.002199 0.025027 6.93392 5.60021 4.51719 -0.006590 -0.008528 0.022510 11.09182 3.19304 4.51658 -0.000748 -0.002927 0.028570 8.31571 7.99581 4.52246 -0.007473 0.006276 0.017556 1.38574 0.79724 4.51607 -0.001544 0.005151 0.023127 5.54191 7.99999 4.51353 -0.003639 -0.000571 0.028738 9.70354 0.79446 4.52729 0.002082 0.005600 0.017834 6.95730 3.98588 6.78086 -0.009809 0.015902 0.049818 5.55649 1.56500 6.81347 -0.008378 0.017215 0.004164 4.15931 3.98154 6.88544 0.007258 -0.004029 -0.140790 8.32281 1.58476 6.83386 0.001684 0.004457 -0.009128 5.55901 6.40891 6.81141 -0.004933 -0.026595 0.013643 15.24821 8.79104 6.82708 0.003547 0.008373 -0.019482 13.85102 6.40498 6.82003 0.007208 -0.013172 -0.007378 12.47864 8.78770 6.82431 -0.003783 -0.000811 -0.020778 2.76597 1.56615 6.81624 0.009459 0.016835 0.000140 12.45431 3.99075 6.82030 0.017688 -0.001940 -0.008107 11.08914 1.58737 6.82669 -0.007914 -0.004699 -0.013578 9.70843 3.98792 6.82897 -0.008639 0.003432 -0.014996 9.70514 8.78233 6.82548 -0.004558 0.001017 -0.018579 8.32329 6.39098 6.83744 -0.007911 -0.009454 0.005870 6.93275 8.78816 6.82360 0.001568 -0.002184 -0.021235 11.08681 6.39076 6.82801 -0.001656 -0.000659 -0.018876 7.22179 3.38819 9.60667 0.165276 -0.242622 -0.017030 7.21786 4.89055 9.25231 0.204333 0.322096 -0.488926 5.18510 4.14123 9.39082 -0.400239 -0.007772 -0.148371 3.78782 4.90918 9.32056 -0.026045 0.008688 0.039348 6.77897 4.23168 9.83528 -0.626535 -0.000137 -2.014777 4.21526 4.05328 9.11670 0.106632 -0.005579 0.133745 8.47132 4.46299 11.73446 1.191508 0.662771 0.092919 6.44393 5.69509 12.50201 -0.542149 2.488408 0.440867 7.04847 4.56540 11.90490 -0.100170 -3.219514 1.982634 ----------------------------------------------------------------------------------- total drift: 0.000191 0.000334 -0.002614 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8127032635 eV energy without entropy= -454.8152279909 energy(sigma->0) = -454.81354484 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.377 0.218 7.204 7.798 3 0.377 0.218 7.204 7.798 4 0.376 0.217 7.204 7.798 5 0.376 0.217 7.204 7.798 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 7.799 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.842 20 0.366 0.275 7.198 7.839 21 0.367 0.277 7.199 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.844 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.840 28 0.366 0.276 7.202 7.844 29 0.368 0.278 7.197 7.842 30 0.367 0.277 7.197 7.841 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 7.198 7.835 42 0.366 0.273 7.199 7.838 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.836 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.239 7.168 7.760 52 0.376 0.215 7.204 7.794 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 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 0.634 0.351 2.133 67 1.128 0.701 0.328 2.157 68 1.167 0.622 0.349 2.138 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.786 71 0.154 0.628 0.000 0.782 72 0.155 0.629 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): 5800.696 User time (sec): 4953.158 System time (sec): 847.538 Elapsed time (sec): 5803.309 Maximum memory used (kb): 216808. Average memory used (kb): N/A Minor page faults: 163660 Major page faults: 0 Voluntary context switches: 3754