Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:16 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 Ni.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 47 40 11 2145 1668 253 Max 48 41 12 2151 1683 258 Sum 1699 1447 413 77323 60361 9201 bravais-lattice index = 14 lattice parameter (alat) = 7.3378 a.u. unit-cell volume = 1263.8103 (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 = 236.0000 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)= 7.337806 celldm(2)= 1.687613 celldm(3)= 1.895442 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.687613 0.000000 ) a(3) = ( 0.000000 0.000000 1.895442 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.592553 -0.000000 ) b(3) = ( 0.000000 0.000000 0.527582 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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) Ni 10.00 58.69340 Ni( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8438063 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9477208 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8438063 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9477208 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8438063 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9477208 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8438063 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9477208 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1758605), wk = 0.0370370 k( 3) = ( 0.0000000 0.1975177 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1975177 0.1758605), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1758605), wk = 0.0740741 k( 7) = ( 0.1666667 0.1975177 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1975177 0.1758605), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1758605), wk = 0.0740741 k( 11) = ( 0.3333333 0.1975177 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1975177 0.1758605), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1758605), wk = 0.0370370 k( 15) = ( -0.5000000 0.1975177 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1975177 0.1758605), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 77323 G-vectors FFT dimensions: ( 36, 64, 72) Smooth grid: 60361 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 444, 86) NL pseudopotentials 0.87 Mb ( 222, 256) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.02 Mb ( 2147) G-vector shells 0.01 Mb ( 1097) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.33 Mb ( 444, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.67 Mb ( 256, 2, 86) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 71.98754, renormalised to 72.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 39.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.3 secs total energy = -487.34577592 Ry Harris-Foulkes estimate = -489.48650069 Ry estimated scf accuracy < 2.50148603 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 9.7 total cpu time spent up to now is 18.2 secs total energy = -477.61465266 Ry Harris-Foulkes estimate = -503.83803347 Ry estimated scf accuracy < 207.07063360 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 4.9 total cpu time spent up to now is 25.8 secs total energy = -489.25336846 Ry Harris-Foulkes estimate = -489.31052061 Ry estimated scf accuracy < 0.34765117 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-04, avg # of iterations = 2.3 total cpu time spent up to now is 29.4 secs total energy = -489.22610795 Ry Harris-Foulkes estimate = -489.27449883 Ry estimated scf accuracy < 0.25034282 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-04, avg # of iterations = 1.5 total cpu time spent up to now is 32.8 secs total energy = -489.24067715 Ry Harris-Foulkes estimate = -489.24420175 Ry estimated scf accuracy < 0.02095548 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 5.1 total cpu time spent up to now is 40.2 secs total energy = -489.25170299 Ry Harris-Foulkes estimate = -489.25242343 Ry estimated scf accuracy < 0.00600353 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-06, avg # of iterations = 1.1 total cpu time spent up to now is 43.5 secs total energy = -489.25121108 Ry Harris-Foulkes estimate = -489.25182911 Ry estimated scf accuracy < 0.00291643 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-06, avg # of iterations = 2.2 total cpu time spent up to now is 47.1 secs total energy = -489.25145252 Ry Harris-Foulkes estimate = -489.25148457 Ry estimated scf accuracy < 0.00010314 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 4.7 total cpu time spent up to now is 54.2 secs total energy = -489.25158150 Ry Harris-Foulkes estimate = -489.25159423 Ry estimated scf accuracy < 0.00013694 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 1.0 total cpu time spent up to now is 57.5 secs total energy = -489.25156057 Ry Harris-Foulkes estimate = -489.25158268 Ry estimated scf accuracy < 0.00009141 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 1.7 total cpu time spent up to now is 61.0 secs total energy = -489.25156781 Ry Harris-Foulkes estimate = -489.25156844 Ry estimated scf accuracy < 0.00000403 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-09, avg # of iterations = 4.4 total cpu time spent up to now is 67.9 secs total energy = -489.25157052 Ry Harris-Foulkes estimate = -489.25157075 Ry estimated scf accuracy < 0.00000063 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-10, avg # of iterations = 2.1 total cpu time spent up to now is 71.6 secs total energy = -489.25157061 Ry Harris-Foulkes estimate = -489.25157062 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 4.8 total cpu time spent up to now is 78.9 secs total energy = -489.25157062 Ry Harris-Foulkes estimate = -489.25157064 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 3.2 total cpu time spent up to now is 83.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7513 PWs) bands (ev): -0.4094 -0.4094 1.2663 1.2663 1.6255 1.6255 1.7111 1.7111 4.9908 4.9908 5.2559 5.2559 6.1398 6.1398 6.5082 6.5082 6.8568 6.8568 7.2631 7.2631 7.4222 7.4222 7.4424 7.4424 7.4849 7.4849 7.5962 7.5962 7.8727 7.8727 8.2088 8.2088 8.3151 8.3151 8.4013 8.4013 8.4692 8.4692 8.4851 8.4851 8.5788 8.5788 8.6576 8.6576 8.7301 8.7301 8.8686 8.8686 9.0890 9.0890 9.1486 9.1486 9.1584 9.1584 9.2098 9.2098 9.4283 9.4283 9.6386 9.6386 9.6457 9.6457 10.0428 10.0428 10.0792 10.0792 10.1562 10.1562 10.2301 10.2301 10.2807 10.2807 11.1597 11.1597 11.4053 11.4053 11.7176 11.7176 11.7367 11.7367 11.8295 11.8295 11.8751 11.8751 12.1075 12.1075 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 0.0000 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 0.0000 0.1759 ( 7545 PWs) bands (ev): -0.1238 -0.1238 0.6156 0.6156 1.7579 1.7579 1.7991 1.7991 5.2560 5.2560 5.9878 5.9878 6.0826 6.0826 6.2212 6.2212 6.4951 6.4951 7.1742 7.1742 7.2163 7.2163 7.3155 7.3155 7.6919 7.6919 7.7276 7.7276 7.9892 7.9892 8.0805 8.0805 8.1925 8.1925 8.3399 8.3399 8.3770 8.3770 8.4888 8.4888 8.6881 8.6881 8.7988 8.7988 8.8289 8.8289 8.8701 8.8701 9.0156 9.0156 9.0790 9.0790 9.0913 9.0913 9.1278 9.1278 9.1534 9.1534 9.6056 9.6056 9.7989 9.7989 10.0286 10.0286 10.0883 10.0883 10.1252 10.1252 10.2384 10.2384 10.4983 10.4983 10.6592 10.6592 11.1646 11.1646 11.3708 11.3708 12.1012 12.1012 12.2455 12.2455 12.2734 12.2734 12.3822 12.3822 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 0.9996 0.9996 0.0200 0.0200 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 0.1975-0.0000 ( 7562 PWs) bands (ev): -0.0343 -0.0343 0.9259 0.9259 1.4064 1.4064 1.6259 1.6259 4.9772 4.9772 5.0671 5.0671 6.0848 6.0848 7.0775 7.0775 7.2549 7.2549 7.3208 7.3208 7.3523 7.3523 7.4222 7.4222 7.6161 7.6161 7.7229 7.7229 7.7499 7.7499 8.2247 8.2247 8.2799 8.2799 8.3452 8.3452 8.4222 8.4222 8.4829 8.4829 8.6027 8.6027 8.6909 8.6909 8.8796 8.8796 8.9317 8.9317 8.9752 8.9752 9.1394 9.1394 9.1573 9.1573 9.3077 9.3077 9.3448 9.3448 9.3490 9.3490 9.7223 9.7223 9.8824 9.8824 9.9681 9.9681 10.0596 10.0596 10.3688 10.3688 10.5576 10.5576 10.9544 10.9544 11.2944 11.2944 11.3460 11.3460 11.5639 11.5639 11.6918 11.6918 12.3624 12.3624 12.7520 12.7520 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 0.9728 0.9728 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 0.1975 0.1759 ( 7545 PWs) bands (ev): 0.2250 0.2250 0.8508 0.8508 1.1562 1.1562 1.4939 1.4939 5.2694 5.2694 5.4337 5.4337 6.0090 6.0090 6.5617 6.5617 7.1684 7.1684 7.3425 7.3425 7.4305 7.4305 7.4930 7.4930 7.6730 7.6730 7.8566 7.8566 7.9863 7.9863 8.0450 8.0450 8.2998 8.2998 8.3187 8.3187 8.4224 8.4224 8.5242 8.5242 8.5647 8.5647 8.7196 8.7196 8.7723 8.7723 8.8751 8.8751 8.9070 8.9070 9.0245 9.0245 9.0727 9.0727 9.2187 9.2187 9.3928 9.3928 9.5570 9.5570 9.5801 9.5801 9.6494 9.6494 10.0742 10.0742 10.2547 10.2547 10.4014 10.4014 10.4228 10.4228 10.6846 10.6846 10.7778 10.7778 11.6162 11.6162 12.0612 12.0612 12.0867 12.0867 12.2663 12.2663 12.8678 12.8678 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 0.0031 0.0031 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 = 0.1667-0.0000-0.0000 ( 7519 PWs) bands (ev): -0.1347 -0.1347 1.4332 1.4332 1.6932 1.6932 1.7278 1.7278 5.0599 5.0599 5.5173 5.5173 6.2155 6.2155 6.6582 6.6582 7.0491 7.0491 7.0837 7.0837 7.1504 7.1504 7.2162 7.2162 7.4965 7.4965 7.5862 7.5862 7.7973 7.7973 8.1095 8.1095 8.2144 8.2144 8.2607 8.2607 8.3725 8.3725 8.4600 8.4600 8.5511 8.5511 8.6082 8.6082 8.7538 8.7538 8.8288 8.8288 8.8658 8.8658 9.1035 9.1035 9.1435 9.1435 9.2512 9.2512 9.3541 9.3541 9.4495 9.4495 9.5031 9.5031 9.8746 9.8746 9.8964 9.8964 10.0275 10.0275 10.0977 10.0977 10.1702 10.1702 11.0861 11.0861 11.3043 11.3043 11.5123 11.5123 11.6997 11.6997 11.8684 11.8684 12.4481 12.4481 12.6022 12.6022 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 0.0000 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 = 0.1667-0.0000 0.1759 ( 7546 PWs) bands (ev): 0.1366 0.1366 0.8308 0.8308 1.7760 1.7760 1.8335 1.8335 5.4032 5.4032 6.1318 6.1318 6.2567 6.2567 6.2759 6.2759 6.6152 6.6152 6.9876 6.9876 7.1845 7.1845 7.2045 7.2045 7.4760 7.4760 7.5290 7.5290 7.9364 7.9364 8.0471 8.0471 8.1912 8.1912 8.2634 8.2634 8.3309 8.3309 8.3701 8.3701 8.5507 8.5507 8.6064 8.6064 8.7772 8.7772 8.8004 8.8004 8.9743 8.9743 9.0663 9.0663 9.0846 9.0846 9.1599 9.1599 9.3101 9.3101 9.4666 9.4666 9.5692 9.5692 9.7145 9.7145 9.8760 9.8760 10.0273 10.0273 10.2099 10.2099 10.2391 10.2391 10.8683 10.8683 10.9603 10.9603 11.8133 11.8133 12.0061 12.0061 12.0452 12.0452 12.4498 12.4498 12.5855 12.5855 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 0.0000 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 0.1975-0.0000 ( 7558 PWs) bands (ev): 0.2109 0.2109 1.0701 1.0701 1.5385 1.5385 1.7010 1.7010 5.2082 5.2082 5.2347 5.2347 6.0657 6.0657 6.8803 6.8803 7.1782 7.1782 7.2920 7.2920 7.3056 7.3056 7.3499 7.3499 7.5638 7.5638 7.5930 7.5930 7.6414 7.6414 8.0335 8.0335 8.2431 8.2431 8.2692 8.2692 8.3947 8.3947 8.4874 8.4874 8.5562 8.5562 8.5933 8.5933 8.7210 8.7210 8.8113 8.8113 8.9821 8.9821 9.0524 9.0524 9.1084 9.1084 9.2099 9.2099 9.4124 9.4124 9.5131 9.5131 9.5768 9.5768 9.7750 9.7750 9.9029 9.9029 9.9926 9.9926 10.2404 10.2404 10.2660 10.2660 10.8742 10.8742 11.0038 11.0038 11.5220 11.5220 11.5992 11.5992 12.0110 12.0110 12.3755 12.3755 12.7516 12.7516 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 0.0000 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 0.1975 0.1759 ( 7539 PWs) bands (ev): 0.4537 0.4537 1.0216 1.0216 1.2956 1.2956 1.5856 1.5856 5.4521 5.4521 5.6082 5.6082 6.0492 6.0492 6.5014 6.5014 7.0291 7.0291 7.1057 7.1057 7.2975 7.2975 7.3605 7.3605 7.6086 7.6086 7.6961 7.6961 7.8959 7.8959 7.9902 7.9902 8.2182 8.2182 8.3141 8.3141 8.3845 8.3845 8.4506 8.4506 8.5078 8.5078 8.5542 8.5542 8.6457 8.6457 8.7546 8.7546 8.8782 8.8782 9.0344 9.0344 9.0936 9.0936 9.1584 9.1584 9.3413 9.3413 9.4234 9.4234 9.6495 9.6495 9.7472 9.7472 10.0441 10.0441 10.1485 10.1485 10.3066 10.3066 10.4652 10.4652 10.9095 10.9095 11.1331 11.1331 11.3224 11.3224 11.5167 11.5167 12.0838 12.0838 12.4001 12.4001 12.4530 12.4530 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 0.0000 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 = 0.3333-0.0000-0.0000 ( 7520 PWs) bands (ev): 0.6086 0.6086 1.7272 1.7272 1.7726 1.7726 1.8053 1.8053 5.1470 5.1470 5.9064 5.9064 6.1920 6.1920 6.2867 6.2867 6.2917 6.2917 6.8588 6.8588 7.4750 7.4750 7.5186 7.5186 7.5595 7.5595 7.6440 7.6440 7.7071 7.7071 7.7971 7.7971 8.2411 8.2411 8.2739 8.2739 8.3073 8.3073 8.3637 8.3637 8.5327 8.5327 8.6669 8.6669 8.6806 8.6806 8.7771 8.7771 8.8153 8.8153 8.8815 8.8815 8.9178 8.9178 9.0664 9.0664 9.1523 9.1523 9.2099 9.2099 9.2825 9.2825 9.4816 9.4816 9.5446 9.5446 9.8407 9.8407 10.1585 10.1585 10.1764 10.1764 11.1148 11.1148 11.2531 11.2531 11.5870 11.5870 11.7237 11.7237 12.1649 12.1649 12.3714 12.3714 12.4186 12.4187 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 0.0000 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 = 0.3333-0.0000 0.1759 ( 7532 PWs) bands (ev): 0.8277 0.8277 1.3474 1.3474 1.8052 1.8052 1.8553 1.8553 5.1961 5.1961 5.6475 5.6475 6.1739 6.1739 6.5770 6.5770 6.6883 6.6883 6.9070 6.9070 7.1139 7.1139 7.2884 7.2884 7.6222 7.6222 7.7189 7.7189 7.7693 7.7693 7.7893 7.7893 8.2309 8.2309 8.2708 8.2708 8.3526 8.3526 8.4298 8.4298 8.4760 8.4760 8.5571 8.5571 8.6939 8.6939 8.7491 8.7491 8.7738 8.7738 8.9229 8.9229 9.0482 9.0482 9.1195 9.1195 9.2062 9.2062 9.2527 9.2527 9.2877 9.2877 9.4722 9.4722 9.6420 9.6420 9.6724 9.6724 10.0973 10.0973 10.1262 10.1262 10.7054 10.7054 11.0141 11.0141 11.5534 11.5534 11.8377 11.8377 12.2156 12.2156 12.5824 12.5824 12.6191 12.6191 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 0.0007 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 k = 0.3333 0.1975-0.0000 ( 7544 PWs) bands (ev): 0.8569 0.8569 1.4143 1.4143 1.7591 1.7591 1.8148 1.8148 5.4358 5.4358 5.6546 5.6546 5.8805 5.8805 6.1478 6.1478 6.5475 6.5475 7.2344 7.2344 7.5223 7.5223 7.5523 7.5523 7.5883 7.5883 7.6156 7.6156 7.6553 7.6553 7.7143 7.7143 8.2821 8.2821 8.3136 8.3136 8.3467 8.3467 8.4406 8.4406 8.4857 8.4857 8.5660 8.5660 8.6131 8.6131 8.6853 8.6853 8.7641 8.7641 8.9231 8.9231 9.0357 9.0357 9.0830 9.0830 9.1650 9.1650 9.1969 9.1969 9.2516 9.2516 9.5331 9.5331 9.6201 9.6201 9.8726 9.8726 9.9845 9.9845 10.0514 10.0514 10.9777 10.9777 11.0109 11.0109 11.1802 11.1802 11.6497 11.6497 12.3556 12.3556 12.5297 12.5297 12.7786 12.7786 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 0.0000 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 0.1975 0.1759 ( 7545 PWs) bands (ev): 1.0414 1.0414 1.4140 1.4140 1.5996 1.5996 1.7457 1.7457 5.3878 5.3878 5.6386 5.6386 5.8010 5.8010 6.1588 6.1588 6.7395 6.7395 7.0608 7.0608 7.3643 7.3643 7.3844 7.3844 7.6435 7.6435 7.7171 7.7171 7.7671 7.7671 7.8617 7.8617 8.2468 8.2468 8.2832 8.2832 8.3522 8.3522 8.4101 8.4101 8.5147 8.5147 8.5399 8.5399 8.6219 8.6219 8.6810 8.6810 8.8111 8.8111 8.8763 8.8763 9.0129 9.0129 9.0731 9.0731 9.2052 9.2052 9.2367 9.2367 9.4481 9.4481 9.5233 9.5233 9.7916 9.7916 10.0292 10.0292 10.1260 10.1260 10.1755 10.1755 10.7515 10.7515 11.0300 11.0300 11.2136 11.2136 11.4354 11.4354 12.1191 12.1191 12.4872 12.4872 12.7002 12.7002 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 0.0000 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 =-0.5000 0.0000 0.0000 ( 7512 PWs) bands (ev): 1.4745 1.4745 1.4745 1.4745 1.8222 1.8222 1.8222 1.8222 5.5423 5.5423 5.5423 5.5423 5.5722 5.5722 5.5722 5.5722 6.9219 6.9219 6.9219 6.9219 7.5750 7.5750 7.5750 7.5750 7.7113 7.7113 7.7113 7.7113 7.8509 7.8509 7.8509 7.8509 8.3180 8.3180 8.3180 8.3180 8.3738 8.3738 8.3738 8.3738 8.4795 8.4795 8.4795 8.4795 8.6984 8.6984 8.6984 8.6984 8.8338 8.8338 8.8338 8.8338 8.9391 8.9391 8.9391 8.9391 9.1235 9.1235 9.1235 9.1235 9.1922 9.1922 9.1922 9.1922 9.3654 9.3654 9.3654 9.3654 10.1925 10.1925 10.1925 10.1925 11.4363 11.4363 11.4363 11.4363 11.8004 11.8004 11.8004 11.8004 11.9415 11.9415 11.9415 11.9415 12.4470 12.4470 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 0.0000 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 =-0.5000 0.0000 0.1759 ( 7552 PWs) bands (ev): 1.5594 1.5594 1.5598 1.5598 1.7646 1.7646 1.7651 1.7651 4.8626 4.8626 4.8634 4.8634 6.3094 6.3094 6.3330 6.3330 6.9839 6.9839 7.0084 7.0084 7.5112 7.5112 7.5189 7.5189 7.6276 7.6276 7.6568 7.6568 7.8058 7.8058 7.8273 7.8273 8.3391 8.3391 8.3544 8.3544 8.4720 8.4720 8.4745 8.4745 8.5288 8.5288 8.5493 8.5493 8.6598 8.6598 8.6770 8.6770 8.8813 8.8813 8.9017 8.9017 8.9852 8.9852 8.9952 8.9952 9.0761 9.0761 9.0900 9.0900 9.1261 9.1261 9.1285 9.1285 9.4544 9.4544 9.4779 9.4779 10.0354 10.0354 10.0411 10.0411 10.9058 10.9058 10.9060 10.9060 11.5102 11.5102 11.5144 11.5144 12.4753 12.4753 12.4963 12.4963 12.7551 12.7551 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 0.0000 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 =-0.5000 0.1975 0.0000 ( 7578 PWs) bands (ev): 1.5613 1.5613 1.5613 1.5613 1.7331 1.7331 1.7331 1.7331 5.5784 5.5784 5.5784 5.5784 5.6321 5.6321 5.6321 5.6321 7.1578 7.1578 7.1578 7.1578 7.3668 7.3668 7.3668 7.3668 7.6466 7.6466 7.6466 7.6466 7.7826 7.7826 7.7826 7.7826 8.3659 8.3659 8.3659 8.3659 8.3948 8.3948 8.3948 8.3948 8.5370 8.5370 8.5370 8.5370 8.6450 8.6450 8.6450 8.6450 8.6964 8.6964 8.6964 8.6964 8.8309 8.8309 8.8309 8.8309 9.0709 9.0709 9.0709 9.0709 9.1111 9.1111 9.1111 9.1111 9.6089 9.6089 9.6089 9.6089 9.9422 9.9422 9.9422 9.9422 11.1736 11.1736 11.1736 11.1736 11.3760 11.3760 11.3760 11.3760 12.7293 12.7293 12.7293 12.7293 12.9629 12.9629 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 0.0000 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 =-0.5000 0.1975 0.1759 ( 7530 PWs) bands (ev): 1.6136 1.6136 1.6139 1.6139 1.7162 1.7162 1.7170 1.7170 5.1239 5.1239 5.1239 5.1239 5.8249 5.8249 5.8346 5.8346 7.1913 7.1913 7.2108 7.2108 7.5144 7.5144 7.5178 7.5178 7.6064 7.6064 7.6209 7.6209 7.7959 7.7959 7.7980 7.7980 8.3519 8.3519 8.3622 8.3622 8.4302 8.4302 8.4342 8.4342 8.5394 8.5394 8.5793 8.5793 8.6328 8.6328 8.6416 8.6416 8.8117 8.8117 8.8157 8.8157 8.9213 8.9213 8.9390 8.9390 9.0791 9.0791 9.0856 9.0856 9.1605 9.1605 9.1628 9.1628 9.7245 9.7245 9.7254 9.7254 10.0051 10.0051 10.0079 10.0079 10.8975 10.8975 10.8984 10.8984 11.3042 11.3042 11.3044 11.3044 12.6531 12.6531 12.6641 12.6641 13.0127 13.0132 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 0.0000 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 10.6062 ev ! total energy = -489.25157063 Ry Harris-Foulkes estimate = -489.25157063 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -121.99624688 Ry hartree contribution = 139.16625066 Ry xc contribution = -220.22602762 Ry ewald contribution = -286.19552586 Ry smearing contrib. (-TS) = -0.00002093 Ry convergence has been achieved in 15 iterations Writing output data file ZrNiGe.save init_run : 2.68s CPU 2.80s WALL ( 1 calls) electrons : 78.64s CPU 79.47s WALL ( 1 calls) Called by init_run: wfcinit : 2.44s CPU 2.51s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 69.59s CPU 70.30s WALL ( 15 calls) sum_band : 7.90s CPU 7.99s WALL ( 15 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.06s CPU 0.05s WALL ( 16 calls) newd : 1.04s CPU 1.06s WALL ( 16 calls) mix_rho : 0.06s CPU 0.06s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.24s WALL ( 496 calls) cegterg : 66.64s CPU 67.22s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.29s WALL ( 240 calls) addusdens : 0.50s CPU 0.51s WALL ( 15 calls) Called by *egterg: h_psi : 36.40s CPU 36.89s WALL ( 1066 calls) s_psi : 9.67s CPU 9.74s WALL ( 1066 calls) g_psi : 0.15s CPU 0.12s WALL ( 810 calls) cdiaghg : 13.21s CPU 13.37s WALL ( 1050 calls) cegterg:over : 3.09s CPU 3.10s WALL ( 810 calls) cegterg:upda : 2.40s CPU 2.40s WALL ( 810 calls) cegterg:last : 1.63s CPU 1.59s WALL ( 311 calls) cdiaghg:chol : 0.75s CPU 0.81s WALL ( 1050 calls) cdiaghg:inve : 0.52s CPU 0.54s WALL ( 1050 calls) cdiaghg:para : 1.08s CPU 1.02s WALL ( 2100 calls) Called by h_psi: h_psi:vloc : 28.25s CPU 28.72s WALL ( 1066 calls) h_psi:vnl : 8.04s CPU 8.02s WALL ( 1066 calls) add_vuspsi : 4.26s CPU 4.29s WALL ( 1066 calls) General routines calbec : 4.95s CPU 4.90s WALL ( 1306 calls) fft : 0.10s CPU 0.12s WALL ( 480 calls) ffts : 0.03s CPU 0.03s WALL ( 124 calls) fftw : 30.96s CPU 31.39s WALL ( 304140 calls) interpolate : 0.05s CPU 0.06s WALL ( 124 calls) Parallel routines fft_scatter : 11.12s CPU 11.48s WALL ( 304744 calls) PWSCF : 1m24.36s CPU 1m28.57s WALL This run was terminated on: 18:53:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=