Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 7:13 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 41 35 10 2091 1607 244 Max 42 36 11 2104 1628 249 Sum 1507 1273 361 75561 58245 8857 bravais-lattice index = 14 lattice parameter (alat) = 9.5960 a.u. unit-cell volume = 1218.1061 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 238.0000 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)= 9.596029 celldm(2)= 1.000000 celldm(3)= 1.591768 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.591768 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.628232 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 1.00) Fe 8.00 55.84500 Fe( 1.00) 24 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2094107), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2094107), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2094107), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2094107), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2094107), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2094107), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2094107), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 75561 G-vectors FFT dimensions: ( 48, 48, 75) Smooth grid: 58245 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 418, 92) NL pseudopotentials 0.97 Mb ( 209, 304) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2093) G-vector shells 0.01 Mb ( 991) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.35 Mb ( 418, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.85 Mb ( 304, 2, 92) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 75.99041, renormalised to 76.00000 Starting wfc are 174 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 43.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 8.5 secs total energy = -447.54091545 Ry Harris-Foulkes estimate = -448.23800812 Ry estimated scf accuracy < 0.88810895 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 5.1 total cpu time spent up to now is 15.7 secs total energy = -445.60624811 Ry Harris-Foulkes estimate = -450.47283840 Ry estimated scf accuracy < 30.56035921 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 5.1 total cpu time spent up to now is 23.2 secs total energy = -447.90171919 Ry Harris-Foulkes estimate = -448.20062448 Ry estimated scf accuracy < 1.04227271 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 3.1 total cpu time spent up to now is 27.6 secs total energy = -448.02877553 Ry Harris-Foulkes estimate = -448.13705147 Ry estimated scf accuracy < 0.44448859 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-04, avg # of iterations = 2.1 total cpu time spent up to now is 31.2 secs total energy = -448.07566942 Ry Harris-Foulkes estimate = -448.08022045 Ry estimated scf accuracy < 0.02069492 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 5.1 total cpu time spent up to now is 38.2 secs total energy = -448.08631430 Ry Harris-Foulkes estimate = -448.08760370 Ry estimated scf accuracy < 0.00551814 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.26E-06, avg # of iterations = 4.5 total cpu time spent up to now is 42.2 secs total energy = -448.08621483 Ry Harris-Foulkes estimate = -448.08673207 Ry estimated scf accuracy < 0.00285413 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-06, avg # of iterations = 4.2 total cpu time spent up to now is 46.2 secs total energy = -448.08631818 Ry Harris-Foulkes estimate = -448.08643115 Ry estimated scf accuracy < 0.00062285 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-07, avg # of iterations = 3.9 total cpu time spent up to now is 50.8 secs total energy = -448.08644265 Ry Harris-Foulkes estimate = -448.08645822 Ry estimated scf accuracy < 0.00010820 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 2.9 total cpu time spent up to now is 54.7 secs total energy = -448.08645367 Ry Harris-Foulkes estimate = -448.08645544 Ry estimated scf accuracy < 0.00001189 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 4.8 total cpu time spent up to now is 60.2 secs total energy = -448.08645672 Ry Harris-Foulkes estimate = -448.08645729 Ry estimated scf accuracy < 0.00000198 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-09, avg # of iterations = 2.4 total cpu time spent up to now is 64.1 secs total energy = -448.08645697 Ry Harris-Foulkes estimate = -448.08645708 Ry estimated scf accuracy < 0.00000049 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-10, avg # of iterations = 2.1 total cpu time spent up to now is 67.7 secs total energy = -448.08645703 Ry Harris-Foulkes estimate = -448.08645703 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 4.6 total cpu time spent up to now is 74.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7283 PWs) bands (ev): -1.3558 -1.3558 0.1836 0.1836 2.1385 2.1385 3.2713 3.2713 3.9866 3.9866 4.5600 4.5600 5.8861 5.8861 6.1475 6.1475 6.2162 6.2162 7.1547 7.1547 7.2378 7.2378 7.3017 7.3017 7.3040 7.3040 7.9843 7.9843 8.0847 8.0847 8.2730 8.2730 8.6806 8.6806 8.7347 8.7347 8.7440 8.7440 9.0428 9.0428 9.1152 9.1152 9.1343 9.1343 9.1351 9.1351 9.1632 9.1632 9.1775 9.1775 9.2867 9.2867 9.3633 9.3633 9.3662 9.3662 9.3946 9.3946 10.6537 10.6537 10.6594 10.6594 11.0642 11.0642 11.1076 11.1076 11.1157 11.1157 11.1521 11.1521 11.1750 11.1750 11.2040 11.2040 11.2416 11.2416 11.2496 11.2496 11.2539 11.2539 11.2957 11.2957 11.6326 11.6326 12.1965 12.1965 12.3426 12.3426 12.3568 12.3568 12.5308 12.5308 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9985 0.9985 0.9775 0.9775 0.9602 0.9602 0.9461 0.9461 0.4491 0.4491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2094 ( 7264 PWs) bands (ev): -1.1983 -1.1983 -0.2159 -0.2159 2.5034 2.5034 3.4021 3.4021 4.0977 4.0977 4.3877 4.3877 5.6091 5.6091 6.3152 6.3152 6.3834 6.3834 6.8123 6.8123 7.2259 7.2259 7.2928 7.2928 7.4330 7.4330 7.5151 7.5151 7.7202 7.7202 8.4537 8.4537 8.6473 8.6473 8.8672 8.8672 8.8959 8.8959 8.9936 8.9936 8.9947 8.9947 9.0065 9.0065 9.1360 9.1360 9.1514 9.1514 9.3051 9.3051 9.3092 9.3092 9.3459 9.3459 9.4921 9.4921 9.5786 9.5786 11.0138 11.0138 11.0465 11.0465 11.0876 11.0876 11.1232 11.1232 11.1773 11.1773 11.2144 11.2144 11.2174 11.2174 11.2399 11.2399 11.2442 11.2442 11.2995 11.2995 11.3180 11.3180 11.3457 11.3457 11.7581 11.7581 12.3477 12.3477 12.3564 12.3564 12.4230 12.4230 12.4663 12.4663 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9969 0.9969 0.9961 0.9961 0.9801 0.9801 0.9729 0.9729 0.3822 0.3822 0.1365 0.1365 0.0203 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 7271 PWs) bands (ev): -1.1442 -1.1442 0.3639 0.3639 2.3235 2.3235 2.9612 2.9612 3.5408 3.5408 3.7934 3.7934 5.7999 5.7999 6.0077 6.0077 6.5563 6.5563 7.0641 7.0641 7.0980 7.0980 7.3684 7.3684 7.7043 7.7043 8.1312 8.1312 8.3815 8.3815 8.4760 8.4760 8.5210 8.5210 8.6148 8.6148 8.9229 8.9229 8.9690 8.9690 9.0393 9.0393 9.1159 9.1159 9.1520 9.1520 9.2051 9.2051 9.2319 9.2319 9.2894 9.2894 9.3317 9.3317 9.5115 9.5115 9.6060 9.6060 10.6607 10.6607 10.6814 10.6814 10.9727 10.9727 11.0677 11.0677 11.1105 11.1105 11.1297 11.1297 11.1515 11.1515 11.1836 11.1836 11.2375 11.2375 11.2725 11.2725 11.3151 11.3151 11.4229 11.4229 11.5532 11.5532 12.2825 12.2825 12.3254 12.3254 12.4335 12.4335 12.7131 12.7131 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9832 0.9832 0.8178 0.8178 0.1643 0.1643 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2094 ( 7261 PWs) bands (ev): -0.9906 -0.9906 -0.0168 -0.0168 2.6253 2.6253 3.0799 3.0799 3.5482 3.5482 3.8037 3.8037 5.5806 5.5806 6.2142 6.2142 6.6444 6.6444 6.7292 6.7292 6.9799 6.9799 7.0527 7.0527 7.7528 7.7528 8.0104 8.0104 8.3085 8.3085 8.5947 8.5947 8.6959 8.6959 8.8057 8.8057 8.8659 8.8659 8.9573 8.9573 9.0470 9.0470 9.0803 9.0803 9.1407 9.1407 9.1609 9.1609 9.2786 9.2786 9.3578 9.3578 9.4299 9.4299 9.5383 9.5383 9.6271 9.6271 10.8903 10.8903 10.9421 10.9421 11.0304 11.0304 11.0726 11.0726 11.1367 11.1367 11.1708 11.1708 11.2013 11.2013 11.2194 11.2194 11.2631 11.2631 11.2822 11.2822 11.3496 11.3496 11.4897 11.4897 11.7300 11.7300 12.2723 12.2723 12.3519 12.3519 12.3687 12.3687 12.4088 12.4088 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9988 0.9988 0.9955 0.9955 0.8994 0.8994 0.6881 0.6881 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 7273 PWs) bands (ev): -0.5221 -0.5221 0.8417 0.8417 1.8594 1.8594 2.6408 2.6408 2.8152 2.8152 3.2654 3.2654 5.3678 5.3678 5.6763 5.6763 6.4898 6.4898 7.0663 7.0663 7.4337 7.4337 7.5413 7.5413 7.5870 7.5870 8.1105 8.1105 8.1816 8.1816 8.2140 8.2140 8.5585 8.5585 8.7663 8.7663 9.1279 9.1279 9.1774 9.1774 9.2946 9.2946 9.3120 9.3120 9.3295 9.3295 9.4283 9.4283 9.4461 9.4461 9.5610 9.5610 9.7006 9.7006 9.7846 9.7846 9.8192 9.8192 10.5147 10.5147 10.6447 10.6447 10.7022 10.7022 10.7727 10.7727 10.8523 10.8523 11.0539 11.0539 11.1393 11.1393 11.1986 11.1986 11.2845 11.2845 11.3062 11.3062 11.3129 11.3129 11.4191 11.4191 11.7265 11.7265 12.1448 12.1448 12.4195 12.4195 12.4425 12.4425 12.6870 12.6870 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.6498 0.6498 0.2734 0.2734 0.1874 0.1874 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2094 ( 7268 PWs) bands (ev): -0.3786 -0.3786 0.5363 0.5363 1.9239 1.9239 2.5214 2.5214 2.9721 2.9721 3.3075 3.3075 5.6009 5.6009 5.8076 5.8076 6.6899 6.6899 6.6950 6.6950 7.1620 7.1620 7.3254 7.3254 7.4942 7.4942 7.9029 7.9029 8.4282 8.4282 8.5411 8.5411 8.5535 8.5535 8.9874 8.9874 9.0891 9.0891 9.1802 9.1802 9.2260 9.2260 9.2423 9.2423 9.2900 9.2900 9.3706 9.3706 9.4478 9.4478 9.5849 9.5849 9.6840 9.6840 9.7829 9.7829 10.0234 10.0234 10.5718 10.5718 10.6723 10.6723 10.6985 10.6985 10.8382 10.8382 11.1347 11.1347 11.1757 11.1757 11.2109 11.2109 11.2190 11.2190 11.2726 11.2726 11.2996 11.2996 11.3295 11.3295 11.5970 11.5970 11.6278 11.6278 12.2181 12.2181 12.2808 12.2808 12.3974 12.3974 12.4948 12.4948 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9976 0.9976 0.9957 0.9957 0.8173 0.8173 0.3795 0.3795 0.0636 0.0636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7284 PWs) bands (ev): 0.4025 0.4025 0.5138 0.5138 1.5269 1.5269 1.9858 1.9858 3.1158 3.1158 3.2064 3.2064 4.9136 4.9136 5.5323 5.5323 6.3834 6.3834 7.1117 7.1117 7.2814 7.2814 7.7017 7.7017 7.9647 7.9647 7.9856 7.9856 8.0822 8.0822 8.1284 8.1284 8.3813 8.3813 8.5617 8.5617 9.1787 9.1787 9.3680 9.3680 9.3746 9.3746 9.4464 9.4464 9.4748 9.4748 9.6530 9.6530 9.7390 9.7390 9.7852 9.7852 9.9170 9.9170 9.9800 9.9800 9.9967 9.9967 10.3055 10.3055 10.3537 10.3537 10.5146 10.5146 10.6292 10.6292 10.8759 10.8759 10.9918 10.9918 11.1320 11.1320 11.1600 11.1600 11.1960 11.1960 11.2952 11.2952 11.3557 11.3557 11.3773 11.3773 11.7874 11.7874 11.9280 11.9280 12.4425 12.4425 12.5525 12.5525 13.3569 13.3570 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9992 0.9992 0.4591 0.4591 0.0098 0.0098 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2094 ( 7272 PWs) bands (ev): 0.4955 0.4955 0.6965 0.6965 1.2089 1.2089 1.7886 1.7886 3.0886 3.0886 3.2215 3.2215 5.5675 5.5675 5.6352 5.6352 6.7265 6.7265 6.8469 6.8469 6.9105 6.9105 7.2577 7.2577 7.6061 7.6061 7.9146 7.9146 8.1544 8.1544 8.4738 8.4738 8.4976 8.4976 8.9624 8.9624 9.1165 9.1165 9.1813 9.1813 9.2888 9.2888 9.4942 9.4942 9.5233 9.5233 9.6065 9.6065 9.6763 9.6763 9.7330 9.7330 9.8259 9.8259 10.0729 10.0729 10.1624 10.1624 10.2772 10.2772 10.3850 10.3850 10.5263 10.5263 10.7141 10.7141 11.0947 11.0947 11.1426 11.1426 11.1644 11.1644 11.2136 11.2136 11.2536 11.2536 11.2897 11.2897 11.3154 11.3154 11.6857 11.6857 11.7347 11.7347 12.0005 12.0005 12.3707 12.3707 12.5650 12.5650 12.6170 12.6170 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9971 0.9971 0.9476 0.9476 0.5585 0.5585 0.1612 0.1612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 7255 PWs) bands (ev): -0.7271 -0.7271 0.6990 0.6990 2.4524 2.4524 2.6653 2.6653 2.7208 2.7208 3.1187 3.1187 5.5874 5.5874 6.1265 6.1265 6.3318 6.3318 6.9331 6.9331 7.3134 7.3134 7.4901 7.4901 7.9114 7.9114 8.0156 8.0156 8.2160 8.2160 8.3009 8.3009 8.3739 8.3739 8.8599 8.8599 8.9352 8.9352 9.0822 9.0822 9.1034 9.1034 9.3185 9.3185 9.3317 9.3317 9.4402 9.4402 9.4660 9.4660 9.4874 9.4874 9.5088 9.5088 9.6703 9.6703 9.8631 9.8631 10.5724 10.5724 10.6489 10.6489 10.7495 10.7495 10.9015 10.9015 10.9247 10.9247 11.0937 11.0937 11.1108 11.1108 11.1429 11.1429 11.2154 11.2154 11.3116 11.3116 11.3999 11.3999 11.4731 11.4731 11.7317 11.7317 12.1813 12.1813 12.4248 12.4248 12.4500 12.4500 12.7352 12.7354 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.2022 0.2022 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2094 ( 7270 PWs) bands (ev): -0.5805 -0.5805 0.3611 0.3611 2.5068 2.5068 2.7899 2.7899 2.8669 2.8669 3.0471 3.0471 5.5597 5.5597 6.1870 6.1870 6.6935 6.6935 6.7700 6.7700 7.0550 7.0550 7.1726 7.1726 7.7977 7.7977 7.9745 7.9745 8.3656 8.3656 8.3950 8.3950 8.7309 8.7309 8.7458 8.7458 8.8913 8.8913 8.9701 8.9701 9.1023 9.1023 9.3185 9.3185 9.3418 9.3418 9.3978 9.3978 9.4620 9.4620 9.5381 9.5381 9.5640 9.5640 9.7231 9.7231 9.9388 9.9388 10.6098 10.6098 10.7817 10.7817 10.8249 10.8249 10.9066 10.9066 11.0957 11.0957 11.0978 11.0978 11.1236 11.1236 11.2458 11.2458 11.3210 11.3210 11.3404 11.3404 11.4341 11.4341 11.5521 11.5521 11.6728 11.6728 12.1811 12.1811 12.2680 12.2680 12.3410 12.3410 12.4125 12.4125 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9698 0.9698 0.1125 0.1125 0.0296 0.0296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 7277 PWs) bands (ev): 0.0765 0.0765 1.0625 1.0625 1.5261 1.5261 2.0658 2.0658 2.5719 2.5719 3.1653 3.1653 5.1883 5.1883 5.8357 5.8357 6.3148 6.3148 6.5696 6.5696 7.3987 7.3987 7.6765 7.6765 8.0156 8.0156 8.0793 8.0793 8.3007 8.3007 8.3355 8.3355 8.5643 8.5643 8.6297 8.6297 8.9202 8.9202 9.1395 9.1395 9.2875 9.2875 9.3845 9.3845 9.4295 9.4295 9.4544 9.4544 9.7588 9.7588 9.8040 9.8040 9.8944 9.8944 10.0549 10.0549 10.2062 10.2062 10.3055 10.3055 10.4549 10.4549 10.5493 10.5493 10.6388 10.6388 10.7533 10.7533 10.9407 10.9407 11.0316 11.0316 11.0857 11.0857 11.1006 11.1006 11.3565 11.3565 11.4783 11.4783 11.5246 11.5246 11.9550 11.9550 12.0336 12.0336 12.2552 12.2552 12.7212 12.7212 12.9189 12.9189 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2094 ( 7276 PWs) bands (ev): 0.2106 0.2106 0.9809 0.9809 1.4349 1.4349 2.0128 2.0128 2.5031 2.5031 3.0729 3.0729 5.6260 5.6260 6.1403 6.1403 6.3461 6.3461 6.8904 6.8904 6.9398 6.9398 7.4563 7.4563 7.6033 7.6033 8.0747 8.0747 8.2379 8.2379 8.4997 8.4997 8.6420 8.6420 8.9276 8.9276 9.0045 9.0045 9.0413 9.0413 9.2201 9.2201 9.3625 9.3625 9.3696 9.3696 9.5021 9.5021 9.5945 9.5945 9.7686 9.7686 9.8743 9.8743 9.9914 9.9914 10.2402 10.2402 10.3401 10.3401 10.4503 10.4503 10.6523 10.6523 10.6755 10.6755 10.9739 10.9739 10.9974 10.9974 11.1023 11.1023 11.1947 11.1947 11.2941 11.2941 11.3914 11.3914 11.5392 11.5392 11.5907 11.5907 11.8059 11.8059 12.0631 12.0631 12.2119 12.2119 12.3474 12.3474 12.4948 12.4948 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.4793 0.4793 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 7281 PWs) bands (ev): 0.8507 0.8507 1.0938 1.0938 1.0972 1.0972 1.9435 1.9435 1.9485 1.9485 3.3696 3.3696 5.4287 5.4287 5.5772 5.5772 5.5833 5.5833 7.0914 7.0914 7.7359 7.7359 7.7560 7.7560 7.8392 7.8392 7.8414 7.8414 8.5104 8.5104 8.5113 8.5113 8.6221 8.6221 8.6392 8.6392 8.9505 8.9505 8.9511 8.9511 9.2284 9.2284 9.3728 9.3728 9.4526 9.4526 9.4623 9.4623 9.9469 9.9469 9.9680 9.9680 10.0154 10.0154 10.0584 10.0584 10.1959 10.1959 10.2251 10.2251 10.5797 10.5797 10.6320 10.6320 10.6496 10.6496 10.7214 10.7214 10.7767 10.7767 10.8042 10.8042 10.8542 10.8542 10.9659 10.9659 11.5196 11.5196 11.5266 11.5266 11.8293 11.8293 11.8918 11.8918 11.8993 11.8993 12.5230 12.5230 12.5367 12.5367 13.0054 13.0054 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2094 ( 7278 PWs) bands (ev): 0.9266 0.9266 1.2629 1.2629 1.2659 1.2659 1.6795 1.6795 1.6848 1.6848 3.0297 3.0297 5.8144 5.8144 6.0812 6.0812 6.0878 6.0878 7.0654 7.0654 7.0744 7.0744 7.2866 7.2866 7.9485 7.9485 7.9588 7.9588 8.5300 8.5300 8.5425 8.5425 8.7817 8.7817 8.7835 8.7835 9.0584 9.0584 9.0622 9.0622 9.0799 9.0799 9.2601 9.2601 9.3313 9.3313 9.5013 9.5013 9.7400 9.7400 9.7607 9.7607 9.8194 9.8194 9.8452 9.8452 10.3694 10.3694 10.4469 10.4469 10.5020 10.5020 10.6158 10.6158 10.6795 10.6795 10.6814 10.6814 10.8701 10.8701 11.0857 11.0857 11.1244 11.1244 11.3194 11.3194 11.5058 11.5058 11.6012 11.6012 11.8448 11.8448 11.8760 11.8760 12.0254 12.0254 12.0432 12.0432 12.0906 12.0906 12.6859 12.6859 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1247 0.1247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2929 ev ! total energy = -448.08645704 Ry Harris-Foulkes estimate = -448.08645704 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -16.49185728 Ry hartree contribution = 87.47494440 Ry xc contribution = -231.56567718 Ry ewald contribution = -287.50219248 Ry smearing contrib. (-TS) = -0.00167449 Ry convergence has been achieved in 14 iterations Writing output data file ZrxFeGex6.save init_run : 2.47s CPU 2.58s WALL ( 1 calls) electrons : 69.55s CPU 70.62s WALL ( 1 calls) Called by init_run: wfcinit : 2.12s CPU 2.17s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 60.18s CPU 61.09s WALL ( 14 calls) sum_band : 8.02s CPU 8.12s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 1.24s CPU 1.26s WALL ( 15 calls) mix_rho : 0.06s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.24s WALL ( 406 calls) cegterg : 57.22s CPU 57.82s WALL ( 196 calls) Called by sum_band: sum_band:bec : 1.50s CPU 1.50s WALL ( 196 calls) addusdens : 0.49s CPU 0.49s WALL ( 14 calls) Called by *egterg: h_psi : 32.73s CPU 33.25s WALL ( 941 calls) s_psi : 4.84s CPU 4.83s WALL ( 941 calls) g_psi : 0.12s CPU 0.09s WALL ( 731 calls) cdiaghg : 13.60s CPU 13.86s WALL ( 927 calls) cegterg:over : 2.65s CPU 2.63s WALL ( 731 calls) cegterg:upda : 2.26s CPU 2.19s WALL ( 731 calls) cegterg:last : 1.01s CPU 1.02s WALL ( 221 calls) cdiaghg:chol : 0.85s CPU 0.84s WALL ( 927 calls) cdiaghg:inve : 0.54s CPU 0.62s WALL ( 927 calls) cdiaghg:para : 1.04s CPU 1.07s WALL ( 1854 calls) Called by h_psi: h_psi:vloc : 24.59s CPU 25.04s WALL ( 941 calls) h_psi:vnl : 7.96s CPU 8.07s WALL ( 941 calls) add_vuspsi : 4.13s CPU 4.20s WALL ( 941 calls) General routines calbec : 5.10s CPU 5.16s WALL ( 1137 calls) fft : 0.14s CPU 0.14s WALL ( 449 calls) ffts : 0.01s CPU 0.02s WALL ( 116 calls) fftw : 27.15s CPU 27.57s WALL ( 250780 calls) interpolate : 0.05s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 9.49s CPU 9.78s WALL ( 251345 calls) PWSCF : 1m14.83s CPU 1m17.14s WALL This run was terminated on: 18: 8:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=