Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 8:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 33 10 1321 770 123 Max 49 34 11 1324 783 126 Sum 1735 1213 361 47591 27941 4477 bravais-lattice index = 14 lattice parameter (alat) = 9.7773 a.u. unit-cell volume = 660.8999 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.777254 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Fe 8.00 55.84500 Fe( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 47591 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 27941 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 202, 42) NL pseudopotentials 0.18 Mb ( 101, 114) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1322) G-vector shells 0.00 Mb ( 369) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 202, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.15 Mb ( 114, 2, 42) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 33.98421, renormalised to 34.00000 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 41.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 7.4 secs total energy = -208.83335439 Ry Harris-Foulkes estimate = -209.13869504 Ry estimated scf accuracy < 0.54641439 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 3.8 total cpu time spent up to now is 10.8 secs total energy = -208.47434753 Ry Harris-Foulkes estimate = -209.12025361 Ry estimated scf accuracy < 1.87902576 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 3.6 total cpu time spent up to now is 14.2 secs total energy = -208.78187430 Ry Harris-Foulkes estimate = -209.21775675 Ry estimated scf accuracy < 2.48135531 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 2.0 total cpu time spent up to now is 16.7 secs total energy = -208.96590383 Ry Harris-Foulkes estimate = -208.97085021 Ry estimated scf accuracy < 0.02507136 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-05, avg # of iterations = 3.8 total cpu time spent up to now is 20.0 secs total energy = -208.97261377 Ry Harris-Foulkes estimate = -208.97270796 Ry estimated scf accuracy < 0.00073238 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 7.8 total cpu time spent up to now is 24.3 secs total energy = -208.97268610 Ry Harris-Foulkes estimate = -208.97272179 Ry estimated scf accuracy < 0.00014415 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-07, avg # of iterations = 2.0 total cpu time spent up to now is 26.8 secs total energy = -208.97269452 Ry Harris-Foulkes estimate = -208.97269717 Ry estimated scf accuracy < 0.00000817 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 3.1 total cpu time spent up to now is 29.8 secs total energy = -208.97269687 Ry Harris-Foulkes estimate = -208.97269704 Ry estimated scf accuracy < 0.00000037 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.2 total cpu time spent up to now is 32.8 secs total energy = -208.97269695 Ry Harris-Foulkes estimate = -208.97269695 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-11, avg # of iterations = 3.1 total cpu time spent up to now is 36.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -27.3390 -27.3390 -27.2271 -27.2271 -10.3183 -10.3183 -9.9911 -9.9911 -9.2156 -9.2156 -9.2156 -9.2156 -8.8342 -8.8342 -8.8342 -8.8342 -0.1742 -0.1742 3.5458 3.5458 3.5764 3.5764 3.5764 3.5764 3.5860 3.5860 3.5860 3.5860 6.8660 6.8660 6.8660 6.8660 6.9121 6.9121 9.3476 9.3476 9.3476 9.3476 10.8699 10.8699 14.0081 14.0082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3509 PWs) bands (ev): -27.3311 -27.3311 -27.2343 -27.2343 -10.3034 -10.3034 -10.0225 -10.0225 -9.2039 -9.2039 -9.1952 -9.1952 -8.8803 -8.8803 -8.8654 -8.8654 0.0937 0.0937 3.4060 3.4060 3.4782 3.4782 3.4858 3.4858 3.8521 3.8521 3.8741 3.8741 6.8208 6.8208 6.8493 6.8493 6.8899 6.8899 9.3298 9.3298 9.3337 9.3337 11.3739 11.3739 12.5561 12.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3488 PWs) bands (ev): -27.3099 -27.3099 -27.2541 -27.2541 -10.2591 -10.2591 -10.0998 -10.0998 -9.1652 -9.1652 -9.1359 -9.1359 -8.9852 -8.9852 -8.9461 -8.9461 0.7509 0.7509 3.0076 3.0076 3.5167 3.5167 3.5270 3.5270 4.2237 4.2237 4.2655 4.2655 6.6966 6.6966 6.8077 6.8077 6.8481 6.8481 9.2998 9.2998 9.3104 9.3104 10.9701 10.9701 11.6383 11.6383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3498 PWs) bands (ev): -27.2818 -27.2818 -27.2815 -27.2815 -10.1908 -10.1908 -10.1846 -10.1846 -9.1002 -9.1002 -9.0821 -9.0821 -9.0482 -9.0482 -9.0445 -9.0445 1.2231 1.2231 2.6815 2.6815 3.5536 3.5536 3.5660 3.5660 4.4143 4.4143 4.4675 4.4675 6.6219 6.6219 6.7801 6.7801 6.8237 6.8237 9.2797 9.2797 9.2918 9.2918 10.4228 10.4229 11.2963 11.2963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3509 PWs) bands (ev): -27.3311 -27.3311 -27.2343 -27.2343 -10.3034 -10.3034 -10.0225 -10.0225 -9.2039 -9.2039 -9.1952 -9.1952 -8.8803 -8.8803 -8.8654 -8.8654 0.0937 0.0937 3.4060 3.4060 3.4782 3.4782 3.4858 3.4858 3.8521 3.8521 3.8741 3.8741 6.8208 6.8208 6.8493 6.8493 6.8899 6.8899 9.3298 9.3298 9.3337 9.3337 11.3738 11.3739 12.5561 12.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3495 PWs) bands (ev): -27.3292 -27.3292 -27.2360 -27.2360 -10.3031 -10.3031 -10.0358 -10.0358 -9.2439 -9.2439 -9.1439 -9.1439 -8.9382 -8.9382 -8.8214 -8.8214 0.1791 0.1791 3.1458 3.1458 3.6999 3.6999 3.7503 3.7503 3.7871 3.7871 3.7880 3.7880 6.7881 6.7881 6.8502 6.8502 6.8906 6.8906 9.1519 9.1519 9.3939 9.3939 11.6370 11.6370 12.3304 12.3304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3494 PWs) bands (ev): -27.3142 -27.3142 -27.2498 -27.2498 -10.2794 -10.2794 -10.1016 -10.1016 -9.2479 -9.2479 -9.0660 -9.0660 -9.0358 -9.0358 -8.8466 -8.8466 0.7034 0.7034 2.9504 2.9504 3.6062 3.6062 3.7092 3.7092 4.0825 4.0825 4.1704 4.1704 6.6797 6.6797 6.8184 6.8184 6.8616 6.8616 8.8958 8.8958 9.4498 9.4498 11.3350 11.3350 11.4990 11.4991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3497 PWs) bands (ev): -27.2908 -27.2908 -27.2722 -27.2722 -10.2285 -10.2285 -10.1812 -10.1812 -9.2046 -9.2046 -9.1317 -9.1317 -8.9801 -8.9801 -8.9259 -8.9259 1.2888 1.2888 2.7812 2.7812 3.5291 3.5291 3.6695 3.6695 4.1847 4.1847 4.4818 4.4818 6.6442 6.6442 6.7734 6.7734 6.8229 6.8229 8.7695 8.7695 9.4245 9.4245 10.8536 10.8536 10.8990 10.8990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3486 PWs) bands (ev): -27.2977 -27.2977 -27.2655 -27.2655 -10.2446 -10.2446 -10.1521 -10.1521 -9.1989 -9.1989 -9.1100 -9.1100 -9.0269 -9.0269 -8.9043 -8.9043 1.1261 1.1261 2.9011 2.9011 3.5485 3.5485 3.6351 3.6351 4.0964 4.0964 4.4384 4.4384 6.6767 6.6767 6.7810 6.7810 6.8258 6.8258 8.9452 8.9452 9.2619 9.2619 10.8831 10.8831 11.3414 11.3414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3475 PWs) bands (ev): -27.3195 -27.3195 -27.2450 -27.2450 -10.2840 -10.2840 -10.0711 -10.0711 -9.2209 -9.2209 -9.1232 -9.1232 -8.9859 -8.9859 -8.8616 -8.8616 0.4907 0.4907 3.1556 3.1556 3.4388 3.4388 3.7709 3.7709 3.8770 3.8770 4.1381 4.1381 6.7441 6.7441 6.8257 6.8257 6.8672 6.8672 9.2487 9.2487 9.2566 9.2566 11.3804 11.3805 12.0930 12.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3488 PWs) bands (ev): -27.3099 -27.3099 -27.2541 -27.2541 -10.2591 -10.2591 -10.0998 -10.0998 -9.1652 -9.1652 -9.1359 -9.1359 -8.9852 -8.9852 -8.9461 -8.9461 0.7509 0.7509 3.0076 3.0076 3.5167 3.5167 3.5270 3.5270 4.2237 4.2237 4.2655 4.2655 6.6966 6.6966 6.8077 6.8077 6.8481 6.8481 9.2998 9.2998 9.3104 9.3104 10.9701 10.9701 11.6383 11.6383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3494 PWs) bands (ev): -27.3142 -27.3142 -27.2498 -27.2498 -10.2794 -10.2794 -10.1016 -10.1016 -9.2479 -9.2479 -9.0660 -9.0660 -9.0358 -9.0358 -8.8466 -8.8466 0.7034 0.7034 2.9504 2.9504 3.6062 3.6062 3.7092 3.7092 4.0825 4.0825 4.1704 4.1704 6.6797 6.6797 6.8184 6.8184 6.8616 6.8616 8.8958 8.8958 9.4498 9.4498 11.3350 11.3350 11.4990 11.4992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3463 PWs) bands (ev): -27.3093 -27.3093 -27.2537 -27.2537 -10.2882 -10.2882 -10.1531 -10.1531 -9.2993 -9.2993 -9.0971 -9.0971 -8.9756 -8.9756 -8.7956 -8.7956 1.0306 1.0306 2.7255 2.7255 3.5158 3.5158 3.9505 3.9505 4.2506 4.2506 4.2825 4.2825 6.5403 6.5403 6.8081 6.8081 6.8580 6.8580 8.4426 8.4426 9.5644 9.5644 10.5860 10.5860 11.6644 11.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3473 PWs) bands (ev): -27.2971 -27.2971 -27.2651 -27.2651 -10.2703 -10.2703 -10.2077 -10.2077 -9.2948 -9.2948 -9.1522 -9.1522 -8.9079 -8.9079 -8.8215 -8.8215 1.4901 1.4901 2.7500 2.7500 3.3039 3.3039 3.9253 3.9253 4.2124 4.2124 4.5370 4.5370 6.5167 6.5167 6.7779 6.7779 6.8344 6.8344 8.2730 8.2730 9.7571 9.7571 10.2944 10.2944 10.4055 10.4055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3498 PWs) bands (ev): -27.2812 -27.2812 -27.2811 -27.2811 -10.2362 -10.2362 -10.2194 -10.2194 -9.2301 -9.2301 -9.1922 -9.1922 -8.9083 -8.9083 -8.8820 -8.8820 1.5276 1.5276 2.9287 2.9287 3.5020 3.5020 3.7345 3.7345 3.8305 3.8305 4.6064 4.6064 6.6680 6.6680 6.7452 6.7452 6.8122 6.8122 8.4439 8.4439 9.4917 9.4917 10.5093 10.5093 10.5249 10.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3486 PWs) bands (ev): -27.2977 -27.2977 -27.2655 -27.2655 -10.2446 -10.2446 -10.1521 -10.1521 -9.1989 -9.1989 -9.1100 -9.1100 -9.0269 -9.0269 -8.9043 -8.9043 1.1261 1.1261 2.9011 2.9011 3.5485 3.5485 3.6351 3.6351 4.0964 4.0964 4.4384 4.4384 6.6767 6.6767 6.7810 6.7810 6.8258 6.8258 8.9452 8.9452 9.2619 9.2619 10.8831 10.8831 11.3414 11.3414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3498 PWs) bands (ev): -27.2818 -27.2818 -27.2815 -27.2815 -10.1908 -10.1908 -10.1846 -10.1846 -9.1002 -9.1002 -9.0821 -9.0821 -9.0482 -9.0482 -9.0445 -9.0445 1.2231 1.2231 2.6815 2.6815 3.5536 3.5536 3.5660 3.5660 4.4143 4.4143 4.4675 4.4675 6.6219 6.6219 6.7801 6.7801 6.8237 6.8237 9.2797 9.2797 9.2918 9.2918 10.4229 10.4229 11.2963 11.2963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3497 PWs) bands (ev): -27.2908 -27.2908 -27.2722 -27.2722 -10.2285 -10.2285 -10.1812 -10.1812 -9.2046 -9.2046 -9.1317 -9.1317 -8.9801 -8.9801 -8.9259 -8.9259 1.2888 1.2888 2.7812 2.7812 3.5291 3.5291 3.6695 3.6695 4.1847 4.1847 4.4818 4.4818 6.6442 6.6442 6.7734 6.7734 6.8229 6.8229 8.7695 8.7695 9.4245 9.4245 10.8536 10.8536 10.8990 10.8990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3473 PWs) bands (ev): -27.2971 -27.2971 -27.2651 -27.2651 -10.2703 -10.2703 -10.2077 -10.2077 -9.2948 -9.2948 -9.1522 -9.1522 -8.9079 -8.9079 -8.8215 -8.8215 1.4901 1.4901 2.7500 2.7500 3.3039 3.3039 3.9253 3.9253 4.2124 4.2124 4.5370 4.5370 6.5167 6.5167 6.7779 6.7779 6.8344 6.8344 8.2730 8.2730 9.7571 9.7571 10.2944 10.2944 10.4055 10.4055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3490 PWs) bands (ev): -27.2994 -27.2994 -27.2625 -27.2625 -10.2870 -10.2870 -10.2251 -10.2251 -9.3265 -9.3265 -9.1544 -9.1544 -8.8801 -8.8801 -8.7826 -8.7826 1.6387 1.6387 2.7835 2.7835 2.9156 2.9156 4.0894 4.0894 4.5077 4.5077 4.5632 4.5632 6.3662 6.3662 6.7768 6.7768 6.8362 6.8362 8.0834 8.0834 9.7804 9.7804 10.0158 10.0158 10.8778 10.8778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3494 PWs) bands (ev): -27.3142 -27.3142 -27.2498 -27.2498 -10.2794 -10.2794 -10.1016 -10.1016 -9.2479 -9.2479 -9.0660 -9.0660 -9.0358 -9.0358 -8.8466 -8.8466 0.7034 0.7034 2.9504 2.9504 3.6062 3.6062 3.7092 3.7092 4.0825 4.0825 4.1704 4.1704 6.6797 6.6797 6.8184 6.8184 6.8616 6.8616 8.8958 8.8958 9.4498 9.4498 11.3350 11.3350 11.4990 11.4991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 3475 PWs) bands (ev): -27.3195 -27.3195 -27.2450 -27.2450 -10.2840 -10.2840 -10.0711 -10.0711 -9.2209 -9.2209 -9.1232 -9.1232 -8.9859 -8.9859 -8.8616 -8.8616 0.4907 0.4907 3.1556 3.1556 3.4388 3.4388 3.7709 3.7709 3.8770 3.8770 4.1381 4.1381 6.7441 6.7441 6.8257 6.8257 6.8672 6.8672 9.2487 9.2487 9.2566 9.2566 11.3804 11.3805 12.0930 12.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3470 PWs) bands (ev): -27.3000 -27.3000 -27.2629 -27.2629 -10.2633 -10.2633 -10.1680 -10.1680 -9.2551 -9.2551 -9.1285 -9.1285 -8.9736 -8.9736 -8.8495 -8.8495 1.2100 1.2100 2.8470 2.8470 3.5865 3.5865 3.7752 3.7752 4.0053 4.0053 4.4329 4.4329 6.6272 6.6272 6.7831 6.7831 6.8367 6.8367 8.5800 8.5800 9.4921 9.4921 10.6738 10.6738 10.7715 10.7715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3478 PWs) bands (ev): -27.2812 -27.2812 -27.2811 -27.2811 -10.2325 -10.2325 -10.2232 -10.2232 -9.2183 -9.2183 -9.2052 -9.2052 -8.8968 -8.8968 -8.8923 -8.8923 1.5333 1.5333 2.8761 2.8761 3.5745 3.5745 3.7370 3.7370 3.8321 3.8321 4.5733 4.5733 6.6771 6.6771 6.7274 6.7274 6.8215 6.8215 8.4645 8.4645 9.4936 9.4936 10.4830 10.4830 10.5242 10.5242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3497 PWs) bands (ev): -27.2908 -27.2908 -27.2722 -27.2722 -10.2285 -10.2285 -10.1812 -10.1812 -9.2046 -9.2046 -9.1317 -9.1317 -8.9801 -8.9801 -8.9259 -8.9259 1.2888 1.2888 2.7812 2.7812 3.5291 3.5291 3.6695 3.6695 4.1847 4.1847 4.4818 4.4818 6.6442 6.6442 6.7734 6.7734 6.8229 6.8229 8.7695 8.7695 9.4245 9.4245 10.8536 10.8536 10.8990 10.8990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3486 PWs) bands (ev): -27.2977 -27.2977 -27.2655 -27.2655 -10.2446 -10.2446 -10.1521 -10.1521 -9.1989 -9.1989 -9.1100 -9.1100 -9.0269 -9.0269 -8.9043 -8.9043 1.1261 1.1261 2.9011 2.9011 3.5485 3.5485 3.6351 3.6351 4.0964 4.0964 4.4384 4.4384 6.6767 6.6767 6.7810 6.7810 6.8258 6.8258 8.9452 8.9452 9.2619 9.2619 10.8831 10.8831 11.3414 11.3414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3470 PWs) bands (ev): -27.3000 -27.3000 -27.2629 -27.2629 -10.2633 -10.2633 -10.1680 -10.1680 -9.2551 -9.2551 -9.1285 -9.1285 -8.9736 -8.9736 -8.8495 -8.8495 1.2100 1.2100 2.8470 2.8470 3.5865 3.5865 3.7752 3.7752 4.0053 4.0053 4.4329 4.4329 6.6272 6.6272 6.7831 6.7831 6.8367 6.8367 8.5800 8.5800 9.4921 9.4921 10.6738 10.6738 10.7715 10.7715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3473 PWs) bands (ev): -27.2971 -27.2971 -27.2651 -27.2651 -10.2703 -10.2703 -10.2077 -10.2077 -9.2948 -9.2948 -9.1522 -9.1522 -8.9079 -8.9079 -8.8215 -8.8215 1.4901 1.4901 2.7500 2.7500 3.3039 3.3039 3.9253 3.9253 4.2124 4.2124 4.5370 4.5370 6.5167 6.5167 6.7779 6.7779 6.8344 6.8344 8.2730 8.2730 9.7571 9.7571 10.2944 10.2944 10.4055 10.4055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3450 PWs) bands (ev): -27.2902 -27.2902 -27.2717 -27.2717 -10.2605 -10.2605 -10.2292 -10.2292 -9.2792 -9.2792 -9.1856 -9.1856 -8.8789 -8.8789 -8.8362 -8.8362 1.6570 1.6570 2.8841 2.8841 3.2527 3.2527 3.8775 3.8775 4.0280 4.0280 4.5916 4.5916 6.5767 6.5767 6.7501 6.7501 6.8300 6.8300 8.2606 8.2606 9.8364 9.8364 10.0964 10.0964 10.2357 10.2357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3478 PWs) bands (ev): -27.2812 -27.2812 -27.2811 -27.2811 -10.2325 -10.2325 -10.2232 -10.2232 -9.2183 -9.2183 -9.2052 -9.2052 -8.8968 -8.8968 -8.8923 -8.8923 1.5333 1.5333 2.8761 2.8761 3.5745 3.5745 3.7370 3.7370 3.8321 3.8321 4.5733 4.5733 6.6771 6.6771 6.7274 6.7274 6.8215 6.8215 8.4645 8.4645 9.4936 9.4936 10.4830 10.4830 10.5242 10.5242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 3498 PWs) bands (ev): -27.2812 -27.2812 -27.2811 -27.2811 -10.2362 -10.2362 -10.2194 -10.2194 -9.2301 -9.2301 -9.1922 -9.1922 -8.9083 -8.9083 -8.8820 -8.8820 1.5276 1.5276 2.9287 2.9287 3.5020 3.5020 3.7345 3.7345 3.8305 3.8305 4.6064 4.6064 6.6680 6.6680 6.7452 6.7452 6.8122 6.8122 8.4439 8.4439 9.4917 9.4917 10.5093 10.5093 10.5249 10.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3478 PWs) bands (ev): -27.2812 -27.2812 -27.2811 -27.2811 -10.2325 -10.2325 -10.2232 -10.2232 -9.2183 -9.2183 -9.2052 -9.2052 -8.8968 -8.8968 -8.8923 -8.8923 1.5333 1.5333 2.8761 2.8761 3.5745 3.5745 3.7370 3.7370 3.8321 3.8321 4.5733 4.5733 6.6771 6.6771 6.7274 6.7274 6.8215 6.8215 8.4645 8.4645 9.4936 9.4936 10.4830 10.4830 10.5242 10.5242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5664 ev ! total energy = -208.97269695 Ry Harris-Foulkes estimate = -208.97269695 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -40.36289946 Ry hartree contribution = 37.55526678 Ry xc contribution = -71.99127503 Ry ewald contribution = -134.17378924 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Sr2FeH6.save init_run : 1.34s CPU 1.45s WALL ( 1 calls) electrons : 31.76s CPU 32.41s WALL ( 1 calls) Called by init_run: wfcinit : 1.13s CPU 1.17s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 26.44s CPU 27.02s WALL ( 10 calls) sum_band : 4.66s CPU 4.69s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.60s CPU 0.62s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 672 calls) cegterg : 25.48s CPU 25.86s WALL ( 320 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.00s WALL ( 320 calls) addusdens : 0.33s CPU 0.33s WALL ( 10 calls) Called by *egterg: h_psi : 17.62s CPU 17.92s WALL ( 1537 calls) s_psi : 0.80s CPU 0.71s WALL ( 1537 calls) g_psi : 0.02s CPU 0.03s WALL ( 1185 calls) cdiaghg : 6.40s CPU 6.54s WALL ( 1505 calls) cegterg:over : 0.53s CPU 0.54s WALL ( 1185 calls) cegterg:upda : 0.46s CPU 0.47s WALL ( 1185 calls) cegterg:last : 0.21s CPU 0.17s WALL ( 320 calls) cdiaghg:chol : 0.39s CPU 0.37s WALL ( 1505 calls) cdiaghg:inve : 0.23s CPU 0.19s WALL ( 1505 calls) cdiaghg:para : 0.37s CPU 0.38s WALL ( 3010 calls) Called by h_psi: h_psi:vloc : 16.00s CPU 16.22s WALL ( 1537 calls) h_psi:vnl : 1.60s CPU 1.67s WALL ( 1537 calls) add_vuspsi : 0.78s CPU 0.86s WALL ( 1537 calls) General routines calbec : 1.06s CPU 1.03s WALL ( 1857 calls) fft : 0.10s CPU 0.09s WALL ( 325 calls) ffts : 0.01s CPU 0.02s WALL ( 84 calls) fftw : 17.69s CPU 18.02s WALL ( 177744 calls) interpolate : 0.04s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 5.78s CPU 5.99s WALL ( 178153 calls) PWSCF : 35.99s CPU 37.68s WALL This run was terminated on: 18: 9: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=