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 2047 1577 236 Max 42 36 11 2056 1593 242 Sum 1495 1261 361 73833 57057 8617 bravais-lattice index = 14 lattice parameter (alat) = 9.5261 a.u. unit-cell volume = 1192.1030 (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)= 9.526109 celldm(2)= 1.000000 celldm(3)= 1.592343 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 1.592343 ) 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 0.628005 ) 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 0.2093352), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2093352), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2093352), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2093352), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2093352), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2093352), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2093352), 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: 73833 G-vectors FFT dimensions: ( 48, 48, 75) Smooth grid: 57057 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 ( 2049) G-vector shells 0.01 Mb ( 950) 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: 42.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 8.4 secs total energy = -439.14130838 Ry Harris-Foulkes estimate = -444.55978229 Ry estimated scf accuracy < 6.41818833 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-03, avg # of iterations = 4.8 total cpu time spent up to now is 15.1 secs total energy = -436.24509178 Ry Harris-Foulkes estimate = -455.75588593 Ry estimated scf accuracy < 75.33533963 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-03, avg # of iterations = 5.5 total cpu time spent up to now is 22.1 secs total energy = -442.61924221 Ry Harris-Foulkes estimate = -444.53468480 Ry estimated scf accuracy < 5.23452627 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-03, avg # of iterations = 2.3 total cpu time spent up to now is 26.1 secs total energy = -443.28482393 Ry Harris-Foulkes estimate = -443.50483676 Ry estimated scf accuracy < 0.82227065 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 3.6 total cpu time spent up to now is 30.4 secs total energy = -443.39787641 Ry Harris-Foulkes estimate = -443.43780432 Ry estimated scf accuracy < 0.10247456 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 5.9 total cpu time spent up to now is 36.5 secs total energy = -443.42690515 Ry Harris-Foulkes estimate = -443.43229819 Ry estimated scf accuracy < 0.01574942 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 3.6 total cpu time spent up to now is 40.8 secs total energy = -443.42964423 Ry Harris-Foulkes estimate = -443.43026470 Ry estimated scf accuracy < 0.00168111 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 5.2 total cpu time spent up to now is 46.1 secs total energy = -443.42988222 Ry Harris-Foulkes estimate = -443.43016798 Ry estimated scf accuracy < 0.00133633 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 1.3 total cpu time spent up to now is 49.3 secs total energy = -443.42995579 Ry Harris-Foulkes estimate = -443.42998937 Ry estimated scf accuracy < 0.00011490 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 4.4 total cpu time spent up to now is 54.6 secs total energy = -443.42998958 Ry Harris-Foulkes estimate = -443.43000631 Ry estimated scf accuracy < 0.00008525 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.0 total cpu time spent up to now is 58.0 secs total energy = -443.42999660 Ry Harris-Foulkes estimate = -443.42999682 Ry estimated scf accuracy < 0.00000134 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 5.4 total cpu time spent up to now is 65.2 secs total energy = -443.42999772 Ry Harris-Foulkes estimate = -443.42999781 Ry estimated scf accuracy < 0.00000081 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.1 total cpu time spent up to now is 68.4 secs total energy = -443.42999771 Ry Harris-Foulkes estimate = -443.42999774 Ry estimated scf accuracy < 0.00000022 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 72.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7127 PWs) bands (ev): -1.4475 -1.4475 0.8129 0.8129 2.6067 2.6067 2.8923 2.8923 3.5986 3.5986 4.6978 4.6978 4.7214 4.7214 4.9003 4.9003 5.4936 5.4936 5.5598 5.5598 6.0905 6.0905 7.0558 7.0558 7.4854 7.4854 7.5605 7.5605 7.6166 7.6166 8.3429 8.3429 8.4352 8.4352 8.5886 8.5886 8.5975 8.5975 8.7530 8.7530 8.8304 8.8304 9.0071 9.0071 9.0238 9.0238 9.1854 9.1854 9.3127 9.3127 9.6812 9.6812 9.7113 9.7113 10.0422 10.0422 10.0754 10.0754 10.5632 10.5632 10.5697 10.5697 11.0255 11.0255 11.0600 11.0600 11.0646 11.0646 11.0983 11.0983 11.1168 11.1168 11.1594 11.1594 11.1931 11.1931 11.2130 11.2130 11.2456 11.2456 11.3104 11.3104 12.2090 12.2090 12.3478 12.3478 12.3478 12.3478 12.7892 12.7892 12.8298 12.8298 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 0.9995 0.9995 0.9879 0.9879 0.8728 0.8728 0.6133 0.6133 0.1265 0.1265 0.0012 0.0012 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 0.2093 ( 7162 PWs) bands (ev): -1.3649 -1.3649 0.4366 0.4366 2.7394 2.7394 3.3846 3.3846 3.6405 3.6405 4.6005 4.6005 4.6967 4.6967 4.8992 4.8992 5.5622 5.5622 5.6281 5.6281 6.1052 6.1052 6.8333 6.8333 7.4804 7.4804 7.4942 7.4942 7.6278 7.6278 7.7961 7.7961 7.8652 7.8652 8.5580 8.5580 8.6670 8.6670 8.8997 8.8997 8.9105 8.9105 8.9812 8.9812 9.0252 9.0252 9.0485 9.0485 9.3733 9.3733 9.3817 9.3817 9.3907 9.3907 10.5838 10.5838 10.5860 10.5860 10.8732 10.8732 10.9125 10.9125 11.0574 11.0574 11.0930 11.0930 11.1544 11.1544 11.1688 11.1688 11.1965 11.1965 11.2166 11.2166 11.2215 11.2215 11.2757 11.2757 11.3135 11.3135 11.3444 11.3444 12.3474 12.3474 12.3478 12.3478 12.4218 12.4218 12.4678 12.4678 13.1520 13.1520 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 0.9999 0.9999 0.9916 0.9916 0.9760 0.9760 0.8419 0.8419 0.5494 0.5494 0.4597 0.4597 0.0155 0.0155 0.0010 0.0010 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 0.1925-0.0000 ( 7103 PWs) bands (ev): -1.2256 -1.2256 0.9675 0.9675 2.7491 2.7491 2.7966 2.7966 2.9651 2.9651 4.1109 4.1109 4.6257 4.6257 4.8129 4.8129 5.5134 5.5134 6.2046 6.2046 6.3882 6.3882 7.1110 7.1110 7.3913 7.3913 7.6695 7.6695 7.8242 7.8242 8.2128 8.2128 8.3301 8.3301 8.4626 8.4626 8.7095 8.7095 8.7149 8.7149 8.7896 8.7896 9.0558 9.0558 9.0594 9.0594 9.0658 9.0658 9.3473 9.3473 9.6681 9.6681 9.8169 9.8169 9.9541 9.9541 10.0933 10.0933 10.5721 10.5721 10.5838 10.5838 10.9000 10.9000 11.0367 11.0367 11.0543 11.0543 11.0863 11.0863 11.1042 11.1042 11.1247 11.1247 11.1565 11.1565 11.1885 11.1885 11.2821 11.2821 11.5121 11.5121 12.0403 12.0403 12.3073 12.3073 12.3345 12.3345 12.6290 12.6290 12.6823 12.6823 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 0.9998 0.9998 0.9990 0.9990 0.9901 0.9901 0.9053 0.9053 0.0097 0.0097 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 0.1925 0.2093 ( 7132 PWs) bands (ev): -1.1433 -1.1433 0.6045 0.6045 2.7169 2.7169 2.9434 2.9434 3.4461 3.4461 4.1187 4.1187 4.6273 4.6273 4.8083 4.8083 5.5848 5.5848 6.1132 6.1132 6.3449 6.3449 6.9606 6.9606 7.2583 7.2583 7.5722 7.5722 7.6863 7.6863 7.8075 7.8075 8.0566 8.0566 8.5899 8.5899 8.6515 8.6515 8.9133 8.9133 8.9756 8.9756 8.9974 8.9974 9.0774 9.0774 9.0812 9.0812 9.3800 9.3800 9.4671 9.4671 9.5931 9.5931 10.2811 10.2811 10.4205 10.4205 10.7766 10.7766 10.8441 10.8441 10.9669 10.9669 11.0334 11.0334 11.0642 11.0642 11.1011 11.1011 11.1367 11.1367 11.1953 11.1953 11.2524 11.2524 11.3125 11.3125 11.3611 11.3611 11.4800 11.4800 11.9827 11.9827 12.2028 12.2028 12.3284 12.3284 12.4149 12.4149 12.5949 12.5949 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 0.9977 0.9977 0.8532 0.8532 0.0802 0.0802 0.0011 0.0011 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 = 0.0000 0.3849-0.0000 ( 7138 PWs) bands (ev): -0.5910 -0.5910 1.3890 1.3890 1.6735 1.6735 2.7646 2.7646 3.1280 3.1280 3.3261 3.3261 4.3989 4.3989 4.6432 4.6432 5.4865 5.4865 6.4711 6.4711 6.4986 6.4986 7.2256 7.2256 7.7348 7.7348 7.7880 7.7880 8.0101 8.0101 8.1064 8.1064 8.1745 8.1745 8.3689 8.3689 8.4789 8.4789 8.8689 8.8689 9.1143 9.1143 9.1812 9.1812 9.2263 9.2263 9.3064 9.3064 9.5217 9.5217 9.6896 9.6896 9.7918 9.7918 9.9056 9.9056 10.2155 10.2155 10.4074 10.4074 10.5008 10.5008 10.5547 10.5547 10.7647 10.7647 10.8911 10.8911 10.9456 10.9456 11.0044 11.0044 11.0443 11.0443 11.1765 11.1765 11.2116 11.2116 11.2732 11.2732 11.4656 11.4656 11.6349 11.6349 11.9192 11.9192 12.4624 12.4624 12.4909 12.4909 12.5733 12.5733 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 0.9585 0.9585 0.6365 0.6365 0.0187 0.0187 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 0.2093 ( 7109 PWs) bands (ev): -0.5109 -0.5109 1.0698 1.0698 1.7007 1.7007 2.7484 2.7484 3.2064 3.2064 3.6319 3.6319 4.4642 4.4642 4.6340 4.6340 5.5652 5.5652 6.2329 6.2329 6.7078 6.7078 7.1507 7.1507 7.4156 7.4156 7.6102 7.6102 7.6718 7.6718 8.1040 8.1040 8.2887 8.2887 8.3682 8.3682 8.8019 8.8019 8.9195 8.9195 9.0520 9.0520 9.1950 9.1950 9.2242 9.2242 9.4006 9.4006 9.4431 9.4431 9.6820 9.6820 9.8156 9.8156 9.8927 9.8927 10.2529 10.2529 10.4544 10.4544 10.6316 10.6316 10.6455 10.6455 10.6953 10.6953 10.9793 10.9793 11.0542 11.0542 11.1690 11.1690 11.1955 11.1955 11.2354 11.2354 11.2507 11.2507 11.3581 11.3581 11.3841 11.3841 11.6230 11.6230 11.9695 11.9695 12.0739 12.0739 12.3699 12.3699 12.4900 12.4900 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 0.9758 0.9758 0.8518 0.8518 0.2337 0.2337 0.0901 0.0901 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 = 0.0000-0.5774 0.0000 ( 7136 PWs) bands (ev): 0.1629 0.1629 0.7120 0.7120 1.7791 1.7791 2.5477 2.5477 2.9525 2.9525 3.4429 3.4429 4.1472 4.1472 4.5737 4.5737 5.4722 5.4722 6.4240 6.4240 6.7071 6.7071 7.0885 7.0885 7.6520 7.6520 7.7200 7.7200 8.0513 8.0513 8.0792 8.0792 8.2729 8.2729 8.3673 8.3673 8.4281 8.4281 9.1710 9.1710 9.2148 9.2148 9.3611 9.3611 9.3709 9.3709 9.5934 9.5934 9.8233 9.8233 9.8540 9.8540 9.8743 9.8743 9.9147 9.9147 10.0390 10.0390 10.1891 10.1891 10.1982 10.1982 10.4514 10.4514 10.5564 10.5564 10.7710 10.7710 10.7928 10.7928 10.9593 10.9593 10.9916 10.9916 11.0385 11.0385 11.1067 11.1067 11.2327 11.2327 11.4056 11.4056 11.4813 11.4813 11.6634 11.6634 12.6171 12.6171 12.7363 12.7363 13.0832 13.0832 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 0.9997 0.9997 0.2715 0.2715 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 0.2093 ( 7104 PWs) bands (ev): 0.2453 0.2453 0.7547 0.7547 1.5038 1.5038 2.5344 2.5344 2.7594 2.7594 3.7763 3.7763 4.3335 4.3335 4.5551 4.5551 5.5552 5.5552 6.4412 6.4412 6.6983 6.6983 7.1089 7.1089 7.5452 7.5452 7.5999 7.5999 7.6232 7.6232 8.2061 8.2061 8.2327 8.2327 8.3678 8.3678 8.8205 8.8205 9.0907 9.0907 9.2455 9.2455 9.2994 9.2994 9.4072 9.4072 9.4162 9.4162 9.5251 9.5251 9.7814 9.7814 9.8056 9.8056 10.0564 10.0564 10.1701 10.1701 10.2802 10.2802 10.3080 10.3080 10.4084 10.4084 10.5840 10.5840 10.9247 10.9247 10.9671 10.9671 11.0614 11.0614 11.1035 11.1035 11.1183 11.1183 11.2087 11.2087 11.3449 11.3449 11.3631 11.3631 11.7105 11.7105 11.8138 11.8138 12.1333 12.1333 12.4286 12.4286 12.5171 12.5171 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 0.9998 0.9998 0.9994 0.9994 0.6844 0.6844 0.0001 0.0001 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 ( 7107 PWs) bands (ev): -0.7967 -0.7967 1.2602 1.2602 2.1267 2.1267 2.6619 2.6619 3.0158 3.0158 3.4969 3.4969 4.5007 4.5007 4.6534 4.6534 5.4309 5.4309 6.3992 6.3992 6.9574 6.9574 7.2080 7.2080 7.2274 7.2274 7.7810 7.7810 7.8937 7.8937 8.2304 8.2304 8.2769 8.2769 8.4946 8.4946 8.5572 8.5572 8.7009 8.7009 9.0211 9.0211 9.0750 9.0750 9.1816 9.1816 9.2583 9.2583 9.4658 9.4658 9.6324 9.6324 9.8651 9.8651 9.8811 9.8811 10.1223 10.1223 10.4707 10.4707 10.5618 10.5618 10.6865 10.6865 10.8472 10.8472 10.9140 10.9140 10.9997 10.9997 11.0477 11.0477 11.0775 11.0775 11.2018 11.2018 11.2039 11.2039 11.2391 11.2391 11.5931 11.5931 11.7084 11.7084 12.1895 12.1895 12.2559 12.2559 12.3671 12.3671 12.4907 12.4907 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 0.7826 0.7826 0.7557 0.7557 0.1889 0.1889 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 0.2093 ( 7115 PWs) bands (ev): -0.7159 -0.7159 0.9258 0.9258 2.1409 2.1409 2.6265 2.6265 3.4676 3.4676 3.5707 3.5707 4.5007 4.5007 4.6505 4.6505 5.4225 5.4225 6.4572 6.4572 6.7336 6.7336 7.2053 7.2053 7.2227 7.2227 7.3979 7.3979 7.6981 7.6981 7.9371 7.9371 8.4447 8.4447 8.5390 8.5390 8.7953 8.7953 8.9539 8.9539 8.9784 8.9784 9.0604 9.0604 9.1582 9.1582 9.3199 9.3199 9.4011 9.4011 9.4936 9.4936 9.8653 9.8653 10.0706 10.0706 10.1421 10.1421 10.5445 10.5445 10.7246 10.7246 10.7559 10.7559 10.8306 10.8306 10.9707 10.9707 11.0377 11.0377 11.1144 11.1144 11.1720 11.1720 11.2519 11.2519 11.2856 11.2856 11.4677 11.4677 11.5535 11.5535 11.5743 11.5743 11.9848 11.9848 12.2143 12.2143 12.3671 12.3671 12.4056 12.4056 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 0.9995 0.9995 0.9700 0.9700 0.0832 0.0832 0.0076 0.0076 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 ( 7126 PWs) bands (ev): -0.0208 -0.0208 1.1362 1.1362 1.7496 1.7496 2.3780 2.3780 2.8034 2.8034 3.4354 3.4354 4.2055 4.2055 4.5117 4.5117 5.4183 5.4183 6.6815 6.6815 6.7841 6.7841 7.1994 7.1994 7.3373 7.3373 7.6225 7.6225 7.8254 7.8254 8.2291 8.2291 8.3641 8.3641 8.6109 8.6109 8.6519 8.6519 9.0211 9.0211 9.1779 9.1779 9.1934 9.1934 9.3774 9.3774 9.5973 9.5973 9.6080 9.6080 9.7554 9.7554 9.9083 9.9083 10.0052 10.0052 10.1526 10.1526 10.2261 10.2261 10.3229 10.3229 10.4630 10.4630 10.5853 10.5853 10.7034 10.7034 10.8708 10.8708 10.9083 10.9083 10.9711 10.9711 11.0366 11.0366 11.1887 11.1887 11.2711 11.2711 11.3003 11.3003 11.5452 11.5452 11.7689 11.7689 12.2177 12.2177 12.9000 12.9000 13.0364 13.0364 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 0.9045 0.9045 0.0217 0.0217 0.0026 0.0026 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 0.2093 ( 7126 PWs) bands (ev): 0.0550 0.0550 1.1772 1.1772 1.4749 1.4749 2.3950 2.3950 2.6592 2.6592 3.7939 3.7939 4.3151 4.3151 4.4572 4.4572 5.4134 5.4134 6.6923 6.6923 6.8223 6.8223 7.1990 7.1990 7.2985 7.2985 7.5628 7.5628 7.6762 7.6762 7.9255 7.9255 8.6061 8.6061 8.6837 8.6837 8.9131 8.9131 9.0107 9.0107 9.1195 9.1195 9.1967 9.1967 9.3544 9.3544 9.4261 9.4261 9.5794 9.5794 9.6641 9.6641 9.7982 9.7982 10.0011 10.0011 10.1176 10.1176 10.3014 10.3014 10.3788 10.3788 10.5569 10.5569 10.5882 10.5882 10.8400 10.8400 10.9149 10.9149 11.0273 11.0273 11.1061 11.1061 11.1735 11.1735 11.2491 11.2491 11.3914 11.3914 11.4652 11.4652 11.6672 11.6672 11.8862 11.8862 12.1218 12.1218 12.2474 12.2474 12.5699 12.5699 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 0.9998 0.9998 0.9666 0.9666 0.1002 0.1002 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 ( 7101 PWs) bands (ev): 0.6675 0.6675 0.6850 0.6850 1.9224 1.9224 2.2409 2.2409 2.2455 2.2455 3.7869 3.7869 3.9195 3.9195 4.4319 4.4319 5.3892 5.3892 6.8811 6.8811 6.9355 6.9355 6.9782 6.9782 7.4426 7.4426 7.4691 7.4691 7.8747 7.8747 7.8833 7.8833 8.7447 8.7447 8.7502 8.7502 8.9115 8.9115 8.9355 8.9355 9.0904 9.0904 9.2459 9.2459 9.3743 9.3743 9.6149 9.6149 9.8199 9.8199 9.8223 9.8223 9.8499 9.8499 9.8772 9.8772 10.2293 10.2293 10.2396 10.2396 10.4794 10.4794 10.5494 10.5494 10.5565 10.5565 10.5986 10.5986 10.6771 10.6771 10.6912 10.6912 10.8731 10.8731 10.9548 10.9548 11.1763 11.1763 11.2070 11.2070 11.4524 11.4524 11.5337 11.5337 11.7634 11.7634 11.7964 11.7964 13.4577 13.4577 13.4605 13.4605 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 0.9593 0.9593 0.7115 0.7115 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 0.2093 ( 7119 PWs) bands (ev): 0.7266 0.7266 0.7456 0.7456 1.9530 1.9530 2.0433 2.0433 2.0454 2.0454 4.0070 4.0070 4.1482 4.1482 4.2812 4.2812 5.3978 5.3978 6.8663 6.8663 6.8899 6.8899 7.1508 7.1508 7.4083 7.4083 7.4461 7.4461 7.8065 7.8065 7.8175 7.8175 8.8756 8.8756 8.8868 8.8868 8.9813 8.9813 8.9971 8.9971 9.1159 9.1159 9.2098 9.2098 9.3914 9.3914 9.5829 9.5829 9.5847 9.5847 9.6221 9.6221 9.7826 9.7826 9.7838 9.7838 9.9629 9.9629 10.4211 10.4211 10.4782 10.4782 10.5552 10.5552 10.5758 10.5758 10.5972 10.5972 10.7759 10.7759 10.9854 10.9854 11.0054 11.0054 11.2275 11.2275 11.2321 11.2321 11.4688 11.4688 11.4958 11.4958 11.7684 11.7684 11.8168 11.8168 11.8582 11.8582 12.4285 12.4285 12.4460 12.4460 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 0.3532 0.3532 0.2801 0.2801 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 11.2193 ev ! total energy = -443.42999772 Ry Harris-Foulkes estimate = -443.42999773 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -30.18886163 Ry hartree contribution = 94.93252202 Ry xc contribution = -234.33393871 Ry ewald contribution = -273.83818732 Ry smearing contrib. (-TS) = -0.00153208 Ry convergence has been achieved in 14 iterations Writing output data file ZrxFeGex6.save init_run : 2.43s CPU 2.55s WALL ( 1 calls) electrons : 66.96s CPU 67.99s WALL ( 1 calls) Called by init_run: wfcinit : 2.11s CPU 2.16s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 57.68s CPU 58.53s WALL ( 14 calls) sum_band : 7.95s CPU 8.05s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 15 calls) v_h : 0.01s 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 : 0.27s CPU 0.24s WALL ( 406 calls) cegterg : 54.66s CPU 55.23s WALL ( 196 calls) Called by sum_band: sum_band:bec : 1.52s CPU 1.50s WALL ( 196 calls) addusdens : 0.46s CPU 0.48s WALL ( 14 calls) Called by *egterg: h_psi : 30.94s CPU 31.29s WALL ( 918 calls) s_psi : 4.59s CPU 4.54s WALL ( 918 calls) g_psi : 0.07s CPU 0.08s WALL ( 708 calls) cdiaghg : 14.38s CPU 14.43s WALL ( 904 calls) cegterg:over : 2.37s CPU 2.38s WALL ( 708 calls) cegterg:upda : 1.91s CPU 2.04s WALL ( 708 calls) cegterg:last : 0.66s CPU 0.66s WALL ( 196 calls) cdiaghg:chol : 0.81s CPU 0.87s WALL ( 904 calls) cdiaghg:inve : 0.60s CPU 0.65s WALL ( 904 calls) cdiaghg:para : 1.16s CPU 1.14s WALL ( 1808 calls) Called by h_psi: h_psi:vloc : 23.09s CPU 23.52s WALL ( 918 calls) h_psi:vnl : 7.72s CPU 7.66s WALL ( 918 calls) add_vuspsi : 3.99s CPU 4.02s WALL ( 918 calls) General routines calbec : 4.95s CPU 4.92s WALL ( 1114 calls) fft : 0.16s CPU 0.15s WALL ( 449 calls) ffts : 0.04s CPU 0.02s WALL ( 116 calls) fftw : 25.48s CPU 26.08s WALL ( 239448 calls) interpolate : 0.07s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 8.73s CPU 9.07s WALL ( 240013 calls) PWSCF : 1m12.25s CPU 1m14.52s WALL This run was terminated on: 18: 8:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=