Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:12:48 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 34 10 2069 1586 238 Max 42 35 11 2076 1607 244 Sum 1483 1237 361 74613 57477 8665 bravais-lattice index = 14 lattice parameter (alat) = 9.4864 a.u. unit-cell volume = 1201.7793 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 9.486424 celldm(2)= 1.000000 celldm(3)= 1.625498 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 1.625498 ) 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 0.615196 ) 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) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 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 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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 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 inv. 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 ) 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= 17 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 0.2050654), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2050654), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2050654), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2050654), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2050654), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2050654), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2050654), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2050654), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2050654), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2050654), wk = 0.1111111 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 = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 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 = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 74613 G-vectors FFT dimensions: ( 48, 48, 75) Smooth grid: 57477 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 422, 86) NL pseudopotentials 0.95 Mb ( 211, 296) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2071) G-vector shells 0.01 Mb ( 981) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.22 Mb ( 422, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.78 Mb ( 296, 2, 86) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 71.98673, renormalised to 72.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 44.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.90E-04, avg # of iterations = 2.2 total cpu time spent up to now is 13.4 secs total energy = -430.24130809 Ry Harris-Foulkes estimate = -430.61724616 Ry estimated scf accuracy < 0.54863794 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-04, avg # of iterations = 4.8 total cpu time spent up to now is 20.2 secs total energy = -429.57252125 Ry Harris-Foulkes estimate = -430.79812697 Ry estimated scf accuracy < 5.70654020 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-04, avg # of iterations = 5.4 total cpu time spent up to now is 27.9 secs total energy = -430.17043828 Ry Harris-Foulkes estimate = -430.77823260 Ry estimated scf accuracy < 5.14272504 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-04, avg # of iterations = 4.0 total cpu time spent up to now is 33.2 secs total energy = -430.40483777 Ry Harris-Foulkes estimate = -430.41425645 Ry estimated scf accuracy < 0.09133594 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 4.5 total cpu time spent up to now is 38.8 secs total energy = -430.42859310 Ry Harris-Foulkes estimate = -430.42973631 Ry estimated scf accuracy < 0.00242776 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 6.0 total cpu time spent up to now is 47.4 secs total energy = -430.43073921 Ry Harris-Foulkes estimate = -430.43278769 Ry estimated scf accuracy < 0.01436656 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 7.6 total cpu time spent up to now is 55.1 secs total energy = -430.43140625 Ry Harris-Foulkes estimate = -430.43188104 Ry estimated scf accuracy < 0.00419931 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.37E-06, avg # of iterations = 2.1 total cpu time spent up to now is 58.9 secs total energy = -430.43147365 Ry Harris-Foulkes estimate = -430.43156229 Ry estimated scf accuracy < 0.00067391 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-07, avg # of iterations = 4.6 total cpu time spent up to now is 63.6 secs total energy = -430.43157976 Ry Harris-Foulkes estimate = -430.43158224 Ry estimated scf accuracy < 0.00002653 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 5.4 total cpu time spent up to now is 71.6 secs total energy = -430.43162099 Ry Harris-Foulkes estimate = -430.43165050 Ry estimated scf accuracy < 0.00037875 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 2.9 total cpu time spent up to now is 75.9 secs total energy = -430.43162166 Ry Harris-Foulkes estimate = -430.43162849 Ry estimated scf accuracy < 0.00007954 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 1.0 total cpu time spent up to now is 79.4 secs total energy = -430.43162102 Ry Harris-Foulkes estimate = -430.43162385 Ry estimated scf accuracy < 0.00002134 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 4.1 total cpu time spent up to now is 83.8 secs total energy = -430.43162415 Ry Harris-Foulkes estimate = -430.43162423 Ry estimated scf accuracy < 0.00000046 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.43E-10, avg # of iterations = 7.9 total cpu time spent up to now is 93.0 secs total energy = -430.43162685 Ry Harris-Foulkes estimate = -430.43162720 Ry estimated scf accuracy < 0.00001356 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-10, avg # of iterations = 1.4 total cpu time spent up to now is 96.6 secs total energy = -430.43162604 Ry Harris-Foulkes estimate = -430.43162688 Ry estimated scf accuracy < 0.00000987 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-10, avg # of iterations = 4.0 total cpu time spent up to now is 103.0 secs total energy = -430.43162633 Ry Harris-Foulkes estimate = -430.43162637 Ry estimated scf accuracy < 0.00000056 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 106.5 secs total energy = -430.43162631 Ry Harris-Foulkes estimate = -430.43162634 Ry estimated scf accuracy < 0.00000021 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-10, avg # of iterations = 2.8 total cpu time spent up to now is 110.6 secs total energy = -430.43162633 Ry Harris-Foulkes estimate = -430.43162633 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.79E-11, avg # of iterations = 6.0 total cpu time spent up to now is 118.5 secs total energy = -430.43162635 Ry Harris-Foulkes estimate = -430.43162635 Ry estimated scf accuracy < 0.00000010 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.79E-11, avg # of iterations = 2.1 total cpu time spent up to now is 122.2 secs total energy = -430.43162634 Ry Harris-Foulkes estimate = -430.43162635 Ry estimated scf accuracy < 0.00000008 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 2.8 total cpu time spent up to now is 126.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7223 PWs) bands (ev): 0.7365 0.7365 1.6974 1.6974 4.9418 4.9418 6.6372 6.6372 6.6971 6.6971 7.1145 7.1145 7.5565 7.5565 7.8069 7.8069 7.8896 7.8896 7.9952 7.9952 7.9982 7.9982 8.2734 8.2734 8.2874 8.2874 8.3945 8.3945 9.0852 9.0852 9.2208 9.2208 9.2247 9.2247 9.3686 9.3686 9.3839 9.3839 9.4356 9.4356 9.4426 9.4426 9.8073 9.8073 9.8150 9.8150 9.8227 9.8227 10.1248 10.1248 10.1656 10.1656 10.3588 10.3588 10.6342 10.6342 10.9624 10.9624 11.0233 11.0233 11.0647 11.0647 11.0721 11.0721 11.0856 11.0856 11.1023 11.1023 11.1485 11.1485 11.1604 11.1604 11.2335 11.2335 11.2644 11.2644 11.2715 11.2715 11.3210 11.3210 11.6430 11.6430 11.6972 11.6972 12.4071 12.4072 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 0.9999 0.9999 0.9998 0.9998 0.9996 0.9996 0.9985 0.9985 0.9573 0.9573 0.9032 0.9032 0.0416 0.0416 0.0044 0.0044 0.0027 0.0027 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2051 ( 7187 PWs) bands (ev): 0.9288 0.9288 1.3941 1.3941 5.4379 5.4379 6.3687 6.3687 6.8188 6.8188 6.8807 6.8807 7.3068 7.3068 7.3730 7.3730 7.7893 7.7893 7.8636 7.8636 8.2833 8.2833 8.6642 8.6642 8.7490 8.7490 8.7652 8.7652 9.1160 9.1160 9.1240 9.1240 9.1666 9.1666 9.2945 9.2945 9.2983 9.2983 9.3002 9.3002 9.3064 9.3064 9.5076 9.5076 10.0584 10.0584 10.0675 10.0675 10.4485 10.4485 10.5123 10.5123 10.5384 10.5384 10.5774 10.5774 10.7406 10.7406 10.7777 10.7777 10.9726 10.9726 11.0066 11.0066 11.0448 11.0448 11.0703 11.0703 11.1298 11.1298 11.1460 11.1460 11.1852 11.1852 11.2185 11.2185 11.2580 11.2580 11.3039 11.3039 11.4568 11.4568 11.5049 11.5049 12.4064 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 0.9999 0.9999 0.9888 0.9888 0.9643 0.9643 0.6013 0.6013 0.1156 0.1156 0.0071 0.0071 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 7193 PWs) bands (ev): 0.8794 0.8794 1.7858 1.7858 5.0651 5.0651 6.1135 6.1135 6.8271 6.8271 7.3928 7.3928 7.5624 7.5624 7.6165 7.6165 7.9544 7.9544 7.9691 7.9691 8.1897 8.1897 8.3551 8.3551 8.3639 8.3639 8.7805 8.7805 9.1197 9.1197 9.1848 9.1848 9.2492 9.2492 9.2792 9.2792 9.4410 9.4410 9.5022 9.5022 9.5099 9.5099 9.6727 9.6727 9.7007 9.7007 9.7736 9.7736 9.8583 9.8583 10.0353 10.0353 10.2153 10.2153 10.4647 10.4647 10.5740 10.5740 10.8013 10.8013 10.8643 10.8643 11.0196 11.0196 11.0769 11.0769 11.1075 11.1075 11.1496 11.1496 11.2005 11.2005 11.2603 11.2603 11.2902 11.2902 11.5181 11.5181 11.5425 11.5425 11.6687 11.6687 11.7789 11.7789 12.1444 12.1444 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 0.9998 0.9998 0.9978 0.9978 0.9539 0.9539 0.3299 0.3299 0.0060 0.0060 0.0007 0.0007 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 0.2051 ( 7179 PWs) bands (ev): 1.0622 1.0622 1.5021 1.5021 5.5239 5.5239 6.1245 6.1245 6.8865 6.8865 7.0061 7.0061 7.0300 7.0300 7.4727 7.4727 7.9329 7.9329 8.0737 8.0737 8.3403 8.3403 8.5674 8.5674 8.8002 8.8002 8.8653 8.8653 9.0458 9.0458 9.1339 9.1339 9.1945 9.1945 9.2957 9.2957 9.3474 9.3474 9.3836 9.3836 9.3973 9.3973 9.4529 9.4529 10.0296 10.0296 10.0399 10.0399 10.1510 10.1510 10.2997 10.2997 10.3371 10.3371 10.4690 10.4690 10.4878 10.4878 10.6161 10.6161 10.7333 10.7333 10.8328 10.8328 11.0652 11.0652 11.1067 11.1067 11.1626 11.1626 11.2064 11.2064 11.2387 11.2387 11.2856 11.2856 11.3884 11.3884 11.4017 11.4017 11.4544 11.4544 11.6040 11.6040 12.2925 12.2925 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 0.9979 0.9979 0.8886 0.8886 0.2417 0.2417 0.0287 0.0287 0.0009 0.0009 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 ( 7188 PWs) bands (ev): 1.1900 1.1900 1.9664 1.9664 5.3687 5.3687 5.6422 5.6422 6.9730 6.9730 7.2308 7.2308 7.4982 7.4982 7.6295 7.6295 8.1884 8.1884 8.2376 8.2376 8.4707 8.4707 8.5175 8.5175 8.7208 8.7208 8.7695 8.7695 8.9428 8.9428 9.1102 9.1102 9.2835 9.2835 9.3095 9.3095 9.4324 9.4324 9.4448 9.4448 9.5146 9.5146 9.5547 9.5547 9.5997 9.5997 9.7037 9.7037 9.9197 9.9197 10.0297 10.0297 10.1213 10.1213 10.1453 10.1453 10.1989 10.1989 10.2654 10.2654 10.3274 10.3274 10.8259 10.8259 10.9061 10.9061 11.0746 11.0746 11.1402 11.1402 11.1717 11.1717 11.2737 11.2737 11.3051 11.3051 11.4428 11.4428 11.5956 11.5956 11.9530 11.9530 11.9798 11.9798 12.0619 12.0619 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 0.9763 0.9763 0.8028 0.8028 0.0023 0.0023 0.0002 0.0002 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 0.2051 ( 7163 PWs) bands (ev): 1.3486 1.3486 1.7271 1.7271 5.7670 5.7670 5.8294 5.8294 6.6248 6.6248 6.9047 6.9047 7.3832 7.3832 7.7782 7.7782 8.0434 8.0434 8.2164 8.2164 8.4172 8.4172 8.4987 8.4987 8.8500 8.8500 8.8595 8.8595 9.1558 9.1558 9.1683 9.1683 9.2618 9.2618 9.3332 9.3332 9.3618 9.3618 9.4686 9.4686 9.4755 9.4755 9.5569 9.5569 9.7092 9.7092 9.8846 9.8846 9.9213 9.9213 10.0207 10.0207 10.0776 10.0776 10.1366 10.1366 10.1718 10.1718 10.2015 10.2015 10.2350 10.2350 10.6379 10.6379 11.0121 11.0121 11.0652 11.0652 11.1620 11.1620 11.1989 11.1989 11.2257 11.2257 11.2497 11.2497 11.4343 11.4343 11.5627 11.5627 11.8042 11.8042 11.9617 11.9617 12.1507 12.1507 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 0.9999 0.9999 0.8928 0.8928 0.3562 0.3562 0.0715 0.0715 0.0130 0.0130 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 ( 7180 PWs) bands (ev): 1.3601 1.3601 2.0580 2.0580 5.4944 5.4944 5.5684 5.5684 6.8492 6.8492 7.2585 7.2585 7.5300 7.5300 7.7503 7.7503 8.3213 8.3213 8.3996 8.3996 8.4181 8.4181 8.4322 8.4322 8.6004 8.6004 8.9120 8.9120 9.0481 9.0481 9.1950 9.1950 9.2548 9.2548 9.3327 9.3327 9.3426 9.3426 9.3620 9.3620 9.5224 9.5224 9.6263 9.6263 9.6623 9.6623 9.7352 9.7352 9.7730 9.7730 9.7926 9.7926 9.8222 9.8222 10.0335 10.0335 10.0712 10.0712 10.3468 10.3468 10.4296 10.4296 10.5583 10.5583 10.7240 10.7240 11.0225 11.0225 11.1495 11.1495 11.2052 11.2052 11.2077 11.2077 11.2776 11.2776 11.4308 11.4308 11.6584 11.6584 11.7571 11.7571 11.9680 11.9680 12.1387 12.1387 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 0.9543 0.9543 0.2578 0.2578 0.2238 0.2238 0.0017 0.0017 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 0.2051 ( 7174 PWs) bands (ev): 1.5031 1.5031 1.8440 1.8440 5.7488 5.7488 6.0114 6.0114 6.3785 6.3785 6.8544 6.8544 7.6506 7.6506 7.9575 7.9575 8.0381 8.0381 8.1959 8.1959 8.3436 8.3436 8.6214 8.6214 8.8088 8.8088 8.9935 8.9935 9.0294 9.0294 9.1947 9.1947 9.3009 9.3009 9.3242 9.3242 9.4100 9.4100 9.4577 9.4577 9.5487 9.5487 9.5778 9.5778 9.5986 9.5986 9.7373 9.7373 9.8177 9.8177 9.8622 9.8622 9.9004 9.9004 9.9759 9.9759 10.0102 10.0102 10.0227 10.0227 10.1939 10.1939 10.5126 10.5126 11.0342 11.0342 11.1023 11.1023 11.1536 11.1536 11.2053 11.2053 11.2149 11.2149 11.2631 11.2631 11.4306 11.4306 11.6222 11.6222 11.6681 11.6681 11.9947 11.9947 12.1877 12.1877 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 0.9985 0.9985 0.9392 0.9392 0.2558 0.2558 0.1451 0.1451 0.0049 0.0049 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 ( 7161 PWs) bands (ev): 1.1065 1.1065 1.9193 1.9193 5.2866 5.2866 5.7807 5.7807 7.0314 7.0314 7.0933 7.0933 7.5859 7.5859 7.8074 7.8074 7.8738 7.8738 8.0847 8.0847 8.3926 8.3926 8.4284 8.4284 8.6526 8.6526 8.9810 8.9810 9.0008 9.0008 9.0987 9.0987 9.1658 9.1658 9.3796 9.3796 9.4820 9.4820 9.5072 9.5072 9.5288 9.5288 9.6662 9.6662 9.6743 9.6743 9.6846 9.6846 9.8301 9.8301 9.8415 9.8415 10.1222 10.1222 10.2364 10.2364 10.2407 10.2407 10.4240 10.4240 10.5171 10.5171 10.9938 10.9938 11.0197 11.0197 11.0666 11.0666 11.1051 11.1051 11.1202 11.1202 11.1751 11.1751 11.3609 11.3609 11.5455 11.5455 11.6752 11.6752 11.9284 11.9284 11.9376 11.9376 11.9765 11.9765 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 0.9999 0.9999 0.9982 0.9982 0.9945 0.9945 0.7606 0.7606 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 0.2051 ( 7171 PWs) bands (ev): 1.2722 1.2722 1.6680 1.6680 5.6948 5.6948 5.9197 5.9197 6.7713 6.7713 6.9591 6.9591 7.2043 7.2043 7.6205 7.6205 8.0293 8.0293 8.2105 8.2105 8.4141 8.4141 8.4161 8.4161 8.8306 8.8306 8.8917 8.8917 8.9506 8.9506 9.1782 9.1782 9.3329 9.3329 9.4031 9.4031 9.4257 9.4257 9.4314 9.4314 9.4744 9.4744 9.5177 9.5177 9.8525 9.8525 9.9097 9.9097 9.9517 9.9517 9.9554 9.9554 10.1515 10.1515 10.1916 10.1916 10.2832 10.2832 10.3254 10.3254 10.4533 10.4533 10.8049 10.8049 10.9189 10.9189 10.9891 10.9891 11.1376 11.1376 11.1675 11.1675 11.2291 11.2291 11.3332 11.3332 11.4531 11.4531 11.6806 11.6806 11.7255 11.7255 11.7990 11.7990 12.2214 12.2214 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 0.9804 0.9804 0.8474 0.8474 0.0564 0.0564 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 ( 7174 PWs) bands (ev): 1.3481 1.3481 2.0510 2.0510 5.5873 5.5873 5.6832 5.6832 6.9831 6.9831 7.0051 7.0051 7.5713 7.5713 7.6805 7.6805 7.9975 7.9975 8.0202 8.0202 8.5064 8.5064 8.7211 8.7211 8.7450 8.7450 8.9280 8.9280 9.0386 9.0386 9.0777 9.0777 9.1273 9.1273 9.3814 9.3814 9.4237 9.4237 9.4628 9.4628 9.5768 9.5768 9.6082 9.6082 9.6761 9.6761 9.7405 9.7405 9.8001 9.8001 9.8896 9.8896 9.9371 9.9371 9.9805 9.9805 10.0463 10.0463 10.3323 10.3323 10.3870 10.3870 10.6702 10.6702 10.8081 10.8081 11.0243 11.0243 11.0520 11.0520 11.1068 11.1068 11.1568 11.1568 11.3001 11.3001 11.4658 11.4658 11.8448 11.8448 11.9058 11.9058 12.0275 12.0275 12.1194 12.1194 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 0.9979 0.9979 0.9243 0.9243 0.0003 0.0003 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 0.2051 ( 7176 PWs) bands (ev): 1.4923 1.4923 1.8357 1.8357 5.9124 5.9124 6.0070 6.0070 6.5955 6.5955 6.9489 6.9489 7.2760 7.2760 7.6337 7.6337 8.0029 8.0029 8.1159 8.1159 8.3932 8.3932 8.5558 8.5558 8.7901 8.7901 8.8991 8.8991 9.0054 9.0054 9.2445 9.2445 9.3562 9.3562 9.3875 9.3875 9.4161 9.4161 9.4607 9.4607 9.6101 9.6101 9.6233 9.6233 9.7037 9.7037 9.7708 9.7708 9.7968 9.7968 9.8481 9.8481 9.9573 9.9573 10.0057 10.0057 10.0222 10.0222 10.0802 10.0802 10.3765 10.3765 10.6157 10.6157 10.8315 10.8315 10.9785 10.9785 11.0795 11.0795 11.1520 11.1520 11.1775 11.1775 11.4444 11.4444 11.5171 11.5171 11.6875 11.6875 11.8954 11.8954 12.0019 12.0019 12.1316 12.1316 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 0.9997 0.9997 0.9453 0.9453 0.7265 0.7265 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 ( 7179 PWs) bands (ev): 1.4204 1.4204 2.0875 2.0875 5.7427 5.7427 6.2205 6.2205 6.2299 6.2299 7.4162 7.4162 7.4212 7.4212 7.6979 7.6979 7.7111 7.7111 7.7377 7.7377 8.6579 8.6579 8.7915 8.7915 8.9013 8.9013 8.9147 8.9147 8.9571 8.9571 8.9747 8.9747 9.3114 9.3114 9.4111 9.4111 9.4186 9.4186 9.5083 9.5083 9.5164 9.5164 9.5354 9.5354 9.7063 9.7063 9.7325 9.7325 9.8539 9.8539 9.8927 9.8927 9.9164 9.9164 9.9285 9.9285 9.9723 9.9723 10.4798 10.4798 10.5249 10.5249 10.5741 10.5741 10.6779 10.6779 10.8408 10.8408 10.8793 10.8793 11.1517 11.1517 11.1819 11.1819 11.4515 11.4515 11.4532 11.4532 12.0023 12.0023 12.0097 12.0097 12.0222 12.0222 12.2950 12.3099 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 0.9465 0.9465 0.6581 0.6581 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 0.2051 ( 7161 PWs) bands (ev): 1.5574 1.5574 1.8837 1.8837 6.2116 6.2116 6.4433 6.4433 6.4526 6.4526 7.0237 7.0237 7.0241 7.0241 7.1703 7.1703 7.8525 7.8525 7.8623 7.8623 8.5799 8.5799 8.5800 8.5800 8.8014 8.8014 8.8219 8.8219 9.1961 9.1961 9.2199 9.2199 9.2629 9.2629 9.3873 9.3873 9.3874 9.3874 9.5183 9.5183 9.6302 9.6302 9.6872 9.6872 9.7168 9.7168 9.7835 9.7835 9.7986 9.7986 9.8013 9.8013 9.9449 9.9449 9.9620 9.9620 10.1899 10.1899 10.1974 10.1974 10.2099 10.2099 10.5273 10.5273 10.8756 10.8756 10.8967 10.8967 10.9063 10.9063 11.2241 11.2241 11.2303 11.2303 11.5250 11.5250 11.5800 11.5800 11.6112 11.6112 12.0703 12.0703 12.0843 12.0843 12.1856 12.1856 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 0.0797 0.0797 0.0521 0.0521 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 0.1925-0.2051 ( 7179 PWs) bands (ev): 1.0622 1.0622 1.5021 1.5021 5.5239 5.5239 6.1245 6.1245 6.8865 6.8865 7.0061 7.0061 7.0300 7.0300 7.4727 7.4727 7.9329 7.9329 8.0737 8.0737 8.3403 8.3403 8.5674 8.5674 8.8002 8.8002 8.8653 8.8653 9.0458 9.0458 9.1339 9.1339 9.1945 9.1945 9.2957 9.2957 9.3474 9.3474 9.3836 9.3836 9.3973 9.3973 9.4529 9.4529 10.0296 10.0296 10.0399 10.0399 10.1510 10.1510 10.2997 10.2997 10.3371 10.3371 10.4690 10.4690 10.4878 10.4878 10.6161 10.6161 10.7333 10.7333 10.8328 10.8328 11.0652 11.0652 11.1067 11.1067 11.1626 11.1626 11.2064 11.2064 11.2387 11.2387 11.2856 11.2856 11.3884 11.3884 11.4017 11.4017 11.4544 11.4544 11.6040 11.6040 12.2925 12.2925 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 0.9979 0.9979 0.8886 0.8886 0.2417 0.2417 0.0287 0.0287 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2051 ( 7163 PWs) bands (ev): 1.3486 1.3486 1.7271 1.7271 5.7670 5.7670 5.8294 5.8294 6.6248 6.6248 6.9047 6.9047 7.3832 7.3832 7.7782 7.7782 8.0434 8.0434 8.2164 8.2164 8.4172 8.4172 8.4987 8.4987 8.8500 8.8500 8.8595 8.8595 9.1558 9.1558 9.1683 9.1683 9.2617 9.2617 9.3332 9.3332 9.3618 9.3618 9.4686 9.4686 9.4755 9.4755 9.5569 9.5569 9.7092 9.7092 9.8846 9.8846 9.9213 9.9213 10.0207 10.0207 10.0776 10.0776 10.1366 10.1366 10.1718 10.1718 10.2015 10.2015 10.2350 10.2350 10.6379 10.6379 11.0121 11.0121 11.0652 11.0652 11.1620 11.1620 11.1989 11.1989 11.2257 11.2257 11.2497 11.2497 11.4343 11.4343 11.5627 11.5627 11.8042 11.8042 11.9617 11.9617 12.1507 12.1507 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 0.9999 0.9999 0.8928 0.8928 0.3562 0.3562 0.0715 0.0715 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.2051 ( 7176 PWs) bands (ev): 1.4923 1.4923 1.8357 1.8357 5.9124 5.9124 6.0070 6.0070 6.5955 6.5955 6.9489 6.9489 7.2760 7.2760 7.6337 7.6337 8.0029 8.0029 8.1159 8.1159 8.3932 8.3932 8.5558 8.5558 8.7901 8.7901 8.8991 8.8991 9.0054 9.0054 9.2445 9.2445 9.3562 9.3562 9.3875 9.3875 9.4161 9.4161 9.4607 9.4607 9.6101 9.6101 9.6233 9.6233 9.7037 9.7037 9.7708 9.7708 9.7968 9.7968 9.8481 9.8481 9.9573 9.9573 10.0057 10.0057 10.0222 10.0222 10.0802 10.0802 10.3765 10.3765 10.6157 10.6157 10.8315 10.8315 10.9785 10.9785 11.0795 11.0795 11.1520 11.1520 11.1775 11.1775 11.4444 11.4444 11.5171 11.5171 11.6875 11.6875 11.8954 11.8954 12.0019 12.0019 12.1316 12.1316 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 0.9997 0.9997 0.9453 0.9453 0.7265 0.7265 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 11.1908 ev ! total energy = -430.43162633 Ry Harris-Foulkes estimate = -430.43162634 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -20.61303849 Ry hartree contribution = 88.32742881 Ry xc contribution = -224.07291722 Ry ewald contribution = -274.07141222 Ry smearing contrib. (-TS) = -0.00168720 Ry convergence has been achieved in 21 iterations Writing output data file Zr2Fe3Ge.save init_run : 3.13s CPU 3.25s WALL ( 1 calls) electrons : 120.42s CPU 121.75s WALL ( 1 calls) Called by init_run: wfcinit : 2.86s CPU 2.93s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 104.53s CPU 105.64s WALL ( 22 calls) sum_band : 13.91s CPU 14.07s WALL ( 22 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 22 calls) v_h : 0.00s CPU 0.01s WALL ( 22 calls) v_xc : 0.10s CPU 0.09s WALL ( 22 calls) newd : 1.77s CPU 1.81s WALL ( 22 calls) mix_rho : 0.08s CPU 0.10s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.40s WALL ( 765 calls) cegterg : 98.92s CPU 99.90s WALL ( 374 calls) Called by sum_band: sum_band:bec : 2.73s CPU 2.72s WALL ( 374 calls) addusdens : 0.72s CPU 0.71s WALL ( 22 calls) Called by *egterg: h_psi : 58.58s CPU 59.17s WALL ( 1831 calls) s_psi : 7.30s CPU 7.14s WALL ( 1831 calls) g_psi : 0.20s CPU 0.16s WALL ( 1440 calls) cdiaghg : 22.75s CPU 22.92s WALL ( 1797 calls) cegterg:over : 4.42s CPU 4.51s WALL ( 1440 calls) cegterg:upda : 3.60s CPU 3.64s WALL ( 1440 calls) cegterg:last : 1.86s CPU 1.98s WALL ( 455 calls) cdiaghg:chol : 1.38s CPU 1.37s WALL ( 1797 calls) cdiaghg:inve : 0.86s CPU 0.94s WALL ( 1797 calls) cdiaghg:para : 1.67s CPU 1.73s WALL ( 3594 calls) Called by h_psi: h_psi:vloc : 44.15s CPU 44.81s WALL ( 1831 calls) h_psi:vnl : 14.18s CPU 14.12s WALL ( 1831 calls) add_vuspsi : 7.52s CPU 7.57s WALL ( 1831 calls) General routines calbec : 8.76s CPU 8.71s WALL ( 2205 calls) fft : 0.19s CPU 0.21s WALL ( 676 calls) ffts : 0.04s CPU 0.04s WALL ( 176 calls) fftw : 48.55s CPU 49.17s WALL ( 453784 calls) interpolate : 0.10s CPU 0.10s WALL ( 176 calls) Parallel routines fft_scatter : 16.54s CPU 17.16s WALL ( 454636 calls) PWSCF : 2m 6.63s CPU 2m 9.21s WALL This run was terminated on: 18:14:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=