Program PWSCF v.5.1.1 starts on 5Nov2015 at 8:20:50 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 42 12 1433 873 136 Max 60 43 13 1435 889 139 Sum 2839 2053 583 68803 42283 6623 bravais-lattice index = 14 lattice parameter (alat) = 12.4079 a.u. unit-cell volume = 940.0569 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.407941 celldm(2)= 1.000000 celldm(3)= 0.568230 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 0.568230 ) 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 1.759850 ) PseudoPot. # 1 for Ge read from file: /home/autes/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 Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Fe read from file: /home/autes/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) Hf 12.00 178.49000 Hf( 1.00) Fe 8.00 55.84500 Fe( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 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 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -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 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 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 = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2933083), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5866166), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8799250), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2933083), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5866166), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8799250), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2933083), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5866166), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8799250), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2933083), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5866166), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8799250), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 68803 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 42283 G-vectors FFT dimensions: ( 60, 60, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 232, 86) NL pseudopotentials 0.44 Mb ( 116, 246) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1435) G-vector shells 0.01 Mb ( 718) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 232, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.65 Mb ( 246, 2, 86) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 71.99085, renormalised to 72.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 47.1 secs per-process dynamical memory: 55.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.39E-04, avg # of iterations = 2.0 total cpu time spent up to now is 66.9 secs total energy = -594.86875906 Ry Harris-Foulkes estimate = -595.04989735 Ry estimated scf accuracy < 0.45457789 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.31E-04, avg # of iterations = 3.2 total cpu time spent up to now is 78.5 secs total energy = -594.79675072 Ry Harris-Foulkes estimate = -595.03792018 Ry estimated scf accuracy < 1.59005703 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.31E-04, avg # of iterations = 3.0 total cpu time spent up to now is 89.0 secs total energy = -594.91183173 Ry Harris-Foulkes estimate = -594.94218473 Ry estimated scf accuracy < 0.13508397 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 1.8 total cpu time spent up to now is 97.6 secs total energy = -594.92060647 Ry Harris-Foulkes estimate = -594.92255952 Ry estimated scf accuracy < 0.01024458 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 4.1 total cpu time spent up to now is 111.2 secs total energy = -594.92204588 Ry Harris-Foulkes estimate = -594.92351910 Ry estimated scf accuracy < 0.00403203 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.60E-06, avg # of iterations = 3.1 total cpu time spent up to now is 122.9 secs total energy = -594.92275493 Ry Harris-Foulkes estimate = -594.92338473 Ry estimated scf accuracy < 0.00265537 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.69E-06, avg # of iterations = 1.3 total cpu time spent up to now is 132.1 secs total energy = -594.92285735 Ry Harris-Foulkes estimate = -594.92293120 Ry estimated scf accuracy < 0.00032386 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.50E-07, avg # of iterations = 3.6 total cpu time spent up to now is 146.0 secs total energy = -594.92293906 Ry Harris-Foulkes estimate = -594.92293888 Ry estimated scf accuracy < 0.00000712 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.89E-09, avg # of iterations = 3.7 total cpu time spent up to now is 160.7 secs total energy = -594.92293550 Ry Harris-Foulkes estimate = -594.92294181 Ry estimated scf accuracy < 0.00002288 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.89E-09, avg # of iterations = 3.0 total cpu time spent up to now is 175.4 secs total energy = -594.92293748 Ry Harris-Foulkes estimate = -594.92293772 Ry estimated scf accuracy < 0.00000046 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.38E-10, avg # of iterations = 3.7 total cpu time spent up to now is 191.7 secs total energy = -594.92293763 Ry Harris-Foulkes estimate = -594.92293777 Ry estimated scf accuracy < 0.00000036 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.02E-10, avg # of iterations = 2.1 total cpu time spent up to now is 203.7 secs total energy = -594.92293768 Ry Harris-Foulkes estimate = -594.92293768 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 3.9 total cpu time spent up to now is 221.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5265 PWs) bands (ev): -48.2587 -48.2587 -48.2451 -48.2451 -48.2451 -48.2451 -22.6081 -22.6081 -22.6029 -22.6029 -22.5493 -22.5493 -15.0554 -15.0554 -14.9661 -14.9661 -14.8904 -14.8904 -14.8496 -14.8496 -14.8159 -14.8159 -14.7462 -14.7462 2.1977 2.1977 4.1888 4.1888 5.0558 5.0558 8.2272 8.2272 8.2518 8.2518 9.1379 9.1379 9.2954 9.2954 10.5148 10.5148 10.5321 10.5321 10.7605 10.7605 11.2103 11.2103 11.2541 11.2541 11.9680 11.9680 11.9949 11.9949 11.9987 11.9987 12.2434 12.2434 12.2597 12.2597 12.3257 12.3257 12.3785 12.3785 12.5057 12.5057 12.5459 12.5459 13.2529 13.2529 13.3897 13.3897 13.8044 13.8044 13.8329 13.8329 14.1191 14.1191 14.1526 14.1526 14.8482 14.8482 14.9757 14.9757 15.0008 15.0008 15.0772 15.0772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2933 ( 5301 PWs) bands (ev): -48.2581 -48.2581 -48.2446 -48.2446 -48.2446 -48.2446 -22.6112 -22.6112 -22.6064 -22.6055 -22.5534 -22.5534 -15.0575 -15.0575 -14.9632 -14.9632 -14.9114 -14.9080 -14.8724 -14.8724 -14.8284 -14.8284 -14.7441 -14.7437 2.5396 2.5396 4.3658 4.3658 4.9046 4.9046 8.5831 8.6124 8.6124 8.6686 9.2723 9.3430 9.4367 9.4367 10.0285 10.0285 10.2424 10.2424 10.5782 10.5782 11.0530 11.0530 11.0585 11.0796 11.7751 11.7751 11.7801 11.7898 11.8570 11.8611 11.8611 11.8880 11.8880 11.9113 12.4712 12.4712 12.4748 12.5245 12.6295 12.6295 12.8436 12.8447 12.8818 12.8818 13.5987 13.5987 13.8427 13.8427 13.9794 13.9794 14.3551 14.3709 14.4081 14.4081 14.4444 14.4444 14.4915 14.5155 15.2106 15.2640 15.2640 15.3435 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 0.1598 0.1598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5866 ( 5278 PWs) bands (ev): -48.2569 -48.2569 -48.2435 -48.2435 -48.2435 -48.2435 -22.6171 -22.6171 -22.6122 -22.6113 -22.5609 -22.5609 -15.0649 -15.0649 -14.9643 -14.9643 -14.9492 -14.9460 -14.9092 -14.9092 -14.8497 -14.8497 -14.7389 -14.7386 3.4585 3.4585 4.6113 4.6113 4.7335 4.7335 8.5096 8.5096 9.2405 9.3411 9.3411 9.3594 9.3594 9.3931 9.7383 9.8073 9.8073 9.8914 10.6545 10.6545 10.7888 10.8007 10.8007 10.8450 11.5064 11.5866 11.5866 11.6380 11.7858 11.7858 11.8194 11.9065 11.9065 11.9494 12.4595 12.4595 12.4712 12.5452 12.5452 12.5558 12.9246 12.9575 12.9575 13.0028 13.3066 13.3066 13.3977 13.3977 13.6754 13.7386 13.7386 13.7617 13.8447 13.8447 15.0747 15.1213 15.1213 15.2120 15.2564 15.2564 15.3001 15.3513 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 0.0000 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 0.0000-0.8799 ( 5320 PWs) bands (ev): -48.2564 -48.2564 -48.2429 -48.2429 -48.2429 -48.2429 -22.6203 -22.6203 -22.6149 -22.6149 -22.5651 -22.5651 -15.0707 -15.0707 -14.9735 -14.9735 -14.9667 -14.9667 -14.9190 -14.9190 -14.8584 -14.8584 -14.7363 -14.7363 4.4729 4.4729 4.4828 4.4828 4.5468 4.5468 7.6724 7.6724 8.8290 8.8290 9.4122 9.4122 9.4340 9.4340 10.3644 10.3644 10.3857 10.3857 10.5808 10.5808 10.7967 10.7967 10.9149 10.9149 11.5872 11.5872 11.7091 11.7091 11.7783 11.7783 11.8784 11.8784 11.9336 11.9336 12.4299 12.4299 12.4654 12.4654 12.5240 12.5240 12.9190 12.9190 12.9556 12.9556 13.0044 13.0044 13.2235 13.2235 13.3008 13.3008 13.3207 13.3207 13.8421 13.8421 14.9981 14.9981 15.0937 15.0937 15.2588 15.2588 15.2808 15.2808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5278 PWs) bands (ev): -48.2570 -48.2570 -48.2469 -48.2469 -48.2452 -48.2452 -22.6059 -22.6058 -22.5978 -22.5977 -22.5566 -22.5566 -15.0358 -15.0332 -14.9544 -14.9477 -14.8849 -14.8843 -14.8635 -14.8620 -14.8275 -14.8157 -14.7758 -14.7689 2.4981 2.5005 4.0465 4.0728 4.5995 4.6301 7.8334 7.8670 8.2939 8.3199 9.4331 9.4754 9.6811 9.7715 10.5936 10.5950 10.6758 10.7118 10.7218 10.7575 11.0161 11.0901 11.3526 11.4261 11.7518 11.7540 11.8903 11.9012 11.9847 11.9952 12.1306 12.1429 12.2898 12.3115 12.4883 12.5014 12.5194 12.5326 12.6662 12.6702 12.6913 12.7123 13.0115 13.0225 13.1837 13.1880 13.6305 13.6420 13.8739 13.8940 14.0629 14.0854 14.2849 14.2945 14.5159 14.5437 14.5924 14.6316 14.8298 14.8372 15.4279 15.4341 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 0.0180 0.0079 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 0.2887 0.2933 ( 5273 PWs) bands (ev): -48.2564 -48.2564 -48.2463 -48.2463 -48.2446 -48.2446 -22.6089 -22.6087 -22.6011 -22.6004 -22.5603 -22.5602 -15.0381 -15.0357 -14.9518 -14.9451 -14.9050 -14.9022 -14.8853 -14.8835 -14.8390 -14.8280 -14.7733 -14.7679 2.8183 2.8217 4.2241 4.2544 4.5948 4.6284 8.1413 8.2039 8.4544 8.5164 9.6017 9.6498 9.8414 9.9240 10.0226 10.0360 10.2631 10.3067 10.6532 10.6892 10.8990 10.9602 11.1284 11.2134 11.6600 11.6653 11.7095 11.7325 11.8451 11.8637 11.9560 11.9757 12.0836 12.1012 12.4392 12.4813 12.5514 12.5867 12.6302 12.6567 12.7393 12.8193 12.8644 12.9114 13.3104 13.3296 13.6589 13.6821 13.9109 13.9276 14.2145 14.2284 14.2673 14.2765 14.5611 14.5780 14.8146 14.8669 14.9050 14.9243 15.0614 15.1119 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 0.0023 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5866 ( 5287 PWs) bands (ev): -48.2552 -48.2552 -48.2452 -48.2452 -48.2435 -48.2435 -22.6150 -22.6147 -22.6074 -22.6066 -22.5679 -22.5678 -15.0467 -15.0448 -14.9565 -14.9536 -14.9405 -14.9392 -14.9205 -14.9148 -14.8585 -14.8478 -14.7678 -14.7641 3.6647 3.6695 4.5175 4.5384 4.6527 4.6739 8.4504 8.4604 8.5950 8.6159 9.1735 9.2167 9.3528 9.3708 10.0237 10.1202 10.3449 10.4037 10.6046 10.6531 10.7099 10.7719 10.8531 10.8929 11.6164 11.6550 11.6896 11.7039 11.8397 11.8535 11.8702 11.8995 11.9338 11.9493 12.2940 12.3442 12.4267 12.4712 12.6799 12.7135 12.7572 12.8043 12.8532 12.8729 13.0835 13.1057 13.3120 13.3241 13.6275 13.6495 13.7675 13.7793 13.9889 14.0172 14.8848 14.9947 15.0608 15.1749 15.1945 15.2246 15.4346 15.5468 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 0.0225 0.0045 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 0.2887-0.8799 ( 5274 PWs) bands (ev): -48.2546 -48.2546 -48.2446 -48.2446 -48.2429 -48.2429 -22.6179 -22.6178 -22.6101 -22.6100 -22.5715 -22.5715 -15.0532 -15.0515 -14.9699 -14.9689 -14.9598 -14.9595 -14.9252 -14.9169 -14.8661 -14.8551 -14.7648 -14.7616 4.4976 4.4995 4.5380 4.5414 4.6039 4.6050 7.7761 7.7821 8.1547 8.1567 9.5724 9.5906 9.6447 9.6724 10.1297 10.1483 10.3828 10.3871 10.6226 10.6493 10.7825 10.8096 10.8700 10.8946 11.6294 11.6359 11.7705 11.7812 11.8489 11.8685 11.8852 11.9070 11.9371 11.9482 12.2459 12.2611 12.3125 12.3299 12.7279 12.7424 12.7903 12.8333 12.8813 12.8951 12.9652 13.0023 13.1076 13.1111 13.1677 13.1842 13.1976 13.2061 13.9881 14.0029 15.0024 15.0770 15.2053 15.3163 15.3319 15.3710 15.4452 15.4760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5282 PWs) bands (ev): -48.2542 -48.2542 -48.2497 -48.2497 -48.2452 -48.2452 -22.6051 -22.6051 -22.5865 -22.5865 -22.5682 -22.5682 -15.0098 -15.0098 -14.9268 -14.9268 -14.8875 -14.8875 -14.8598 -14.8598 -14.8502 -14.8502 -14.7959 -14.7959 3.2246 3.2246 3.3825 3.3825 4.3229 4.3229 7.6065 7.6065 8.6853 8.6853 9.1122 9.1122 10.2116 10.2116 10.5691 10.5691 10.6879 10.6879 11.0085 11.0085 11.0325 11.0325 11.4571 11.4571 11.5659 11.5659 11.8441 11.8441 12.0776 12.0776 12.1472 12.1472 12.5077 12.5077 12.5513 12.5513 12.5854 12.5854 12.7371 12.7371 12.7923 12.7923 12.8945 12.8945 13.0852 13.0852 13.6795 13.6795 13.7216 13.7216 14.0227 14.0227 14.1620 14.1620 14.2756 14.2756 14.5477 14.5477 14.8204 14.8204 16.0117 16.0117 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 0.0005 0.0005 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 0.2933 ( 5278 PWs) bands (ev): -48.2536 -48.2536 -48.2491 -48.2491 -48.2446 -48.2446 -22.6082 -22.6078 -22.5902 -22.5894 -22.5720 -22.5716 -15.0116 -15.0110 -14.9331 -14.9326 -14.9048 -14.9042 -14.8743 -14.8742 -14.8592 -14.8568 -14.7999 -14.7996 3.4868 3.5029 3.6006 3.6126 4.4081 4.4340 7.8951 7.9351 8.8206 8.8304 9.0057 9.0571 10.1058 10.1104 10.2750 10.3474 10.5553 10.5597 10.6702 10.6803 10.7277 10.7697 11.3518 11.3883 11.5778 11.5881 11.7855 11.7906 11.8854 11.8962 12.1467 12.1575 12.2667 12.2780 12.3078 12.3137 12.5224 12.5729 12.6033 12.6243 12.7847 12.8161 12.8701 12.9318 13.0265 13.0859 13.5996 13.6108 13.8324 13.8411 14.0244 14.0396 14.3892 14.4080 14.4796 14.5686 14.6337 14.6904 14.9675 14.9834 15.4651 15.4936 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 0.1515 0.0726 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 0.5866 ( 5270 PWs) bands (ev): -48.2524 -48.2524 -48.2480 -48.2480 -48.2435 -48.2435 -22.6143 -22.6139 -22.5968 -22.5959 -22.5790 -22.5786 -15.0197 -15.0193 -14.9582 -14.9565 -14.9434 -14.9433 -14.8937 -14.8933 -14.8662 -14.8645 -14.8010 -14.8006 4.1213 4.1336 4.1696 4.1824 4.5872 4.6187 8.2050 8.2166 8.5226 8.5266 8.8962 8.9745 9.4977 9.6062 9.8917 9.9543 10.5559 10.6199 10.6859 10.7195 10.7515 10.8062 11.0144 11.0242 11.6629 11.6717 11.7755 11.7779 11.7952 11.8155 12.0285 12.0572 12.1220 12.1345 12.2102 12.2112 12.2440 12.2691 12.5584 12.6009 12.7446 12.7509 12.8280 12.8589 12.9165 12.9678 13.1586 13.1862 13.6437 13.6477 13.7888 13.7954 14.0702 14.0974 14.9743 14.9955 15.1302 15.2103 15.2341 15.2370 15.4230 15.4574 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 0.0069 0.0052 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 = 0.0000-0.5774-0.8799 ( 5284 PWs) bands (ev): -48.2519 -48.2519 -48.2474 -48.2474 -48.2429 -48.2429 -22.6172 -22.6172 -22.5997 -22.5997 -22.5824 -22.5824 -15.0267 -15.0267 -14.9739 -14.9739 -14.9638 -14.9638 -14.8993 -14.8993 -14.8657 -14.8657 -14.7996 -14.7996 4.5198 4.5198 4.5712 4.5712 4.6996 4.6996 7.7945 7.7945 7.9797 7.9797 9.0274 9.0274 9.8702 9.8702 10.3588 10.3588 10.4821 10.4821 10.5415 10.5415 10.6693 10.6693 10.8693 10.8693 11.8000 11.8000 11.8334 11.8334 11.8966 11.8966 11.9785 11.9785 12.0173 12.0173 12.0753 12.0753 12.1564 12.1564 12.6460 12.6460 12.7711 12.7711 12.8231 12.8231 12.9445 12.9445 13.0264 13.0264 13.1799 13.1799 13.2229 13.2229 14.0831 14.0831 15.1356 15.1356 15.4138 15.4138 15.5800 15.5800 15.6922 15.6923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5278 PWs) bands (ev): -48.2542 -48.2542 -48.2497 -48.2497 -48.2452 -48.2452 -22.6049 -22.6049 -22.5867 -22.5867 -22.5682 -22.5682 -15.0062 -15.0062 -14.9368 -14.9368 -14.8862 -14.8862 -14.8647 -14.8647 -14.8312 -14.8312 -14.8048 -14.8048 3.0511 3.0511 3.8387 3.8387 3.9924 3.9924 7.9790 7.9790 8.3435 8.3435 8.9897 8.9897 10.3189 10.3189 10.5910 10.5910 10.7062 10.7062 10.9914 10.9914 11.0843 11.0843 11.4929 11.4929 11.5321 11.5321 11.9063 11.9063 12.0153 12.0153 12.2261 12.2261 12.3204 12.3204 12.3656 12.3656 12.6470 12.6470 12.8013 12.8013 12.8548 12.8548 13.0329 13.0329 13.2796 13.2796 13.3515 13.3515 13.7980 13.7980 13.9920 13.9920 14.2220 14.2220 14.2937 14.2937 14.4724 14.4724 14.7193 14.7193 15.9881 15.9881 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 = 0.2500 0.4330 0.2933 ( 5271 PWs) bands (ev): -48.2536 -48.2536 -48.2491 -48.2491 -48.2446 -48.2446 -22.6079 -22.6078 -22.5903 -22.5897 -22.5718 -22.5716 -15.0080 -15.0077 -14.9427 -14.9411 -14.9041 -14.9028 -14.8804 -14.8784 -14.8413 -14.8408 -14.8069 -14.8066 3.3213 3.3290 4.0300 4.0328 4.1318 4.1417 8.2168 8.2288 8.4347 8.4440 9.0636 9.0782 10.1554 10.1653 10.3789 10.3875 10.4734 10.4880 10.6741 10.7111 10.9651 10.9727 11.0669 11.1007 11.6136 11.6256 11.8226 11.8490 11.9591 11.9639 12.0545 12.0617 12.0725 12.0734 12.3408 12.3604 12.5587 12.5647 12.7007 12.7318 12.7679 12.7876 12.9552 12.9677 13.0823 13.1328 13.5449 13.5499 14.0374 14.0376 14.0633 14.0775 14.3105 14.3135 14.4601 14.4678 14.6506 14.6697 14.8007 14.8077 15.3629 15.4033 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 0.9087 0.8731 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 = 0.2500 0.4330 0.5866 ( 5283 PWs) bands (ev): -48.2524 -48.2524 -48.2480 -48.2480 -48.2435 -48.2435 -22.6142 -22.6140 -22.5968 -22.5963 -22.5788 -22.5787 -15.0169 -15.0168 -14.9633 -14.9614 -14.9433 -14.9424 -14.9008 -14.8991 -14.8529 -14.8527 -14.8055 -14.8052 4.0064 4.0192 4.3995 4.4032 4.4919 4.4925 8.2293 8.2479 8.5694 8.5827 8.6806 8.6811 9.8195 9.8459 10.1676 10.1706 10.2958 10.3119 10.6237 10.6643 10.8062 10.8092 10.9061 10.9505 11.6456 11.6640 11.8110 11.8641 11.8910 11.8943 11.9608 11.9614 11.9976 12.0020 12.2366 12.2456 12.2769 12.3127 12.5873 12.6168 12.7028 12.7127 12.8639 12.8698 12.9306 12.9761 13.2037 13.2075 13.6588 13.6648 13.7374 13.7398 14.1336 14.1477 14.9925 15.0375 15.1350 15.2139 15.2540 15.3134 15.3311 15.3937 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 0.0023 0.0015 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 = 0.2500 0.4330-0.8799 ( 5278 PWs) bands (ev): -48.2519 -48.2519 -48.2474 -48.2474 -48.2429 -48.2429 -22.6172 -22.6172 -22.5997 -22.5997 -22.5822 -22.5822 -15.0246 -15.0246 -14.9770 -14.9770 -14.9634 -14.9634 -14.9057 -14.9057 -14.8551 -14.8551 -14.8032 -14.8032 4.5283 4.5283 4.5647 4.5647 4.6949 4.6949 7.7968 7.7968 8.0492 8.0492 8.8872 8.8872 9.9082 9.9082 10.3133 10.3133 10.4690 10.4690 10.5869 10.5869 10.7738 10.7738 10.8560 10.8560 11.7312 11.7312 11.8865 11.8865 11.9118 11.9118 11.9605 11.9605 12.0029 12.0029 12.0765 12.0765 12.1513 12.1513 12.6146 12.6146 12.7585 12.7585 12.8314 12.8314 12.9589 12.9589 13.0267 13.0267 13.1834 13.1834 13.2147 13.2147 14.0929 14.0929 15.2323 15.2323 15.4503 15.4503 15.5682 15.5682 15.6752 15.6752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.5762 ev ! total energy = -594.92293768 Ry Harris-Foulkes estimate = -594.92293768 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -47.29742300 Ry hartree contribution = 76.16119452 Ry xc contribution = -237.48139793 Ry ewald contribution = -386.30512782 Ry smearing contrib. (-TS) = -0.00018345 Ry convergence has been achieved in 13 iterations Writing output data file HfFeGe.save init_run : 10.30s CPU 22.84s WALL ( 1 calls) electrons : 171.36s CPU 174.51s WALL ( 1 calls) Called by init_run: wfcinit : 4.18s CPU 5.37s WALL ( 1 calls) potinit : 0.30s CPU 1.66s WALL ( 1 calls) Called by electrons: c_bands : 144.98s CPU 146.29s WALL ( 14 calls) sum_band : 19.66s CPU 20.09s WALL ( 14 calls) v_of_rho : 0.16s CPU 0.96s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.14s CPU 0.58s WALL ( 14 calls) newd : 6.44s CPU 6.59s WALL ( 14 calls) mix_rho : 0.47s CPU 1.12s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.28s WALL ( 464 calls) cegterg : 140.18s CPU 141.36s WALL ( 224 calls) Called by sum_band: sum_band:bec : 2.86s CPU 2.88s WALL ( 224 calls) addusdens : 1.93s CPU 1.93s WALL ( 14 calls) Called by *egterg: h_psi : 68.46s CPU 69.92s WALL ( 887 calls) s_psi : 10.85s CPU 10.89s WALL ( 887 calls) g_psi : 0.11s CPU 0.15s WALL ( 647 calls) cdiaghg : 41.10s CPU 41.01s WALL ( 855 calls) cegterg:over : 10.08s CPU 9.97s WALL ( 647 calls) cegterg:upda : 2.53s CPU 2.68s WALL ( 647 calls) cegterg:last : 1.33s CPU 1.36s WALL ( 224 calls) Called by h_psi: h_psi:vloc : 48.66s CPU 49.23s WALL ( 887 calls) h_psi:vnl : 19.72s CPU 20.55s WALL ( 887 calls) add_vuspsi : 8.20s CPU 8.41s WALL ( 887 calls) General routines calbec : 15.80s CPU 16.42s WALL ( 1111 calls) fft : 0.74s CPU 1.99s WALL ( 428 calls) ffts : 0.09s CPU 0.20s WALL ( 112 calls) fftw : 55.22s CPU 55.65s WALL ( 244812 calls) interpolate : 0.19s CPU 0.30s WALL ( 112 calls) Parallel routines fft_scatter : 33.79s CPU 33.66s WALL ( 245352 calls) PWSCF : 3m11.01s CPU 3m50.97s WALL This run was terminated on: 8:24:40 5Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=