Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 8: 7 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 49 34 9 2325 1340 205 Max 50 35 10 2330 1355 210 Sum 1777 1229 355 83755 48451 7509 bravais-lattice index = 14 lattice parameter (alat) = 7.1432 a.u. unit-cell volume = 1149.2383 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 265.0000 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)= 7.143164 celldm(2)= 1.650794 celldm(3)= 1.910053 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 1.650794 0.000000 ) a(3) = ( 0.000000 0.000000 1.910053 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.605769 -0.000000 ) b(3) = ( 0.000000 0.000000 0.523546 ) 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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: /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) Ta 13.00 180.94790 Ta( 1.00) Fe 8.00 55.84500 Fe( 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 ) ( 0.8253968 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9550265 ) 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 ) ( -0.8253968 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9550265 ) 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 ) ( -0.8253968 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9550265 ) 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 ) ( 0.8253968 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9550265 ) 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 0.1745152), wk = 0.0370370 k( 3) = ( 0.0000000 0.2019231 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.2019231 0.1745152), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1745152), wk = 0.0740741 k( 7) = ( 0.1666667 0.2019231 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.2019231 0.1745152), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1745152), wk = 0.0740741 k( 11) = ( 0.3333333 0.2019231 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.2019231 0.1745152), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1745152), wk = 0.0370370 k( 15) = ( -0.5000000 0.2019231 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.2019231 0.1745152), 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: 83755 G-vectors FFT dimensions: ( 40, 64, 72) Smooth grid: 48451 G-vectors FFT dimensions: ( 32, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 350, 120) NL pseudopotentials 0.88 Mb ( 175, 328) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 2328) G-vector shells 0.01 Mb ( 1114) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.56 Mb ( 350, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.20 Mb ( 328, 2, 120) Arrays for rho mixing 0.62 Mb ( 5120, 8) Initial potential from superposition of free atoms starting charge 99.99174, renormalised to 100.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 49.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 10.8 secs total energy = -853.97197314 Ry Harris-Foulkes estimate = -855.00685227 Ry estimated scf accuracy < 1.31282285 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 4.9 total cpu time spent up to now is 21.0 secs total energy = -849.62822800 Ry Harris-Foulkes estimate = -859.40040924 Ry estimated scf accuracy < 72.38160850 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 4.1 total cpu time spent up to now is 30.0 secs total energy = -854.63406006 Ry Harris-Foulkes estimate = -854.88659928 Ry estimated scf accuracy < 1.75936327 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 2.0 total cpu time spent up to now is 34.7 secs total energy = -854.73621426 Ry Harris-Foulkes estimate = -854.75884053 Ry estimated scf accuracy < 0.08621931 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-05, avg # of iterations = 3.6 total cpu time spent up to now is 41.1 secs total energy = -854.75010742 Ry Harris-Foulkes estimate = -854.75358222 Ry estimated scf accuracy < 0.00846121 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-06, avg # of iterations = 4.4 total cpu time spent up to now is 48.3 secs total energy = -854.75115375 Ry Harris-Foulkes estimate = -854.75154067 Ry estimated scf accuracy < 0.00092782 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-07, avg # of iterations = 3.4 total cpu time spent up to now is 55.1 secs total energy = -854.75143552 Ry Harris-Foulkes estimate = -854.75148917 Ry estimated scf accuracy < 0.00019003 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 60.0 secs total energy = -854.75143024 Ry Harris-Foulkes estimate = -854.75145311 Ry estimated scf accuracy < 0.00004033 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 3.0 total cpu time spent up to now is 66.4 secs total energy = -854.75144274 Ry Harris-Foulkes estimate = -854.75144468 Ry estimated scf accuracy < 0.00000953 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-09, avg # of iterations = 1.6 total cpu time spent up to now is 70.8 secs total energy = -854.75144314 Ry Harris-Foulkes estimate = -854.75144338 Ry estimated scf accuracy < 0.00000081 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-10, avg # of iterations = 3.6 total cpu time spent up to now is 78.1 secs total energy = -854.75144343 Ry Harris-Foulkes estimate = -854.75144345 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-11, avg # of iterations = 2.1 total cpu time spent up to now is 83.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6075 PWs) bands (ev): -52.7655 -52.7655 -52.7571 -52.7571 -52.7549 -52.7549 -52.7466 -52.7466 -25.6710 -25.6710 -25.6395 -25.6395 -25.6340 -25.6340 -25.6002 -25.6002 -17.0468 -17.0468 -17.0218 -17.0218 -17.0030 -17.0030 -16.9954 -16.9954 -16.8983 -16.8983 -16.8667 -16.8667 -16.8435 -16.8435 -16.8113 -16.8113 3.3307 3.3307 5.2117 5.2117 5.9145 5.9145 6.0957 6.0957 8.7034 8.7034 9.3506 9.3506 10.1512 10.1512 10.4205 10.4205 11.2094 11.2094 11.3253 11.3253 11.7011 11.7011 11.7732 11.7732 12.0646 12.0646 12.1593 12.1593 12.6401 12.6401 12.7526 12.7526 12.7881 12.7881 12.9835 12.9835 13.3263 13.3263 13.5720 13.5720 13.6308 13.6308 13.6419 13.6419 13.8510 13.8510 13.9943 13.9943 14.0247 14.0247 14.2201 14.2201 14.2785 14.2785 14.3099 14.3099 14.4685 14.4685 14.4690 14.4690 14.6987 14.6987 15.0527 15.0527 15.1421 15.1421 15.2736 15.2736 15.4698 15.4698 15.6490 15.6490 16.0735 16.0735 16.2205 16.2205 16.4641 16.4641 16.5015 16.5015 16.8472 16.8472 16.9626 16.9626 16.9938 16.9938 17.6367 17.6367 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0002 0.0002 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 0.0000 0.0000 k = 0.0000 0.0000 0.1745 ( 6042 PWs) bands (ev): -52.7642 -52.7642 -52.7608 -52.7608 -52.7511 -52.7511 -52.7478 -52.7478 -25.6665 -25.6665 -25.6541 -25.6541 -25.6187 -25.6187 -25.6053 -25.6053 -17.0413 -17.0413 -17.0292 -17.0292 -17.0000 -17.0000 -16.9959 -16.9959 -16.8915 -16.8915 -16.8764 -16.8764 -16.8338 -16.8338 -16.8185 -16.8185 3.6579 3.6579 4.5055 4.5055 6.1008 6.1008 6.1268 6.1268 8.9743 8.9743 9.7100 9.7100 10.0814 10.0814 10.5295 10.5295 10.7846 10.7846 11.3717 11.3717 11.5571 11.5571 11.6050 11.6050 12.0153 12.0153 12.3576 12.3576 12.3898 12.3898 12.8401 12.8401 12.8804 12.8804 13.1747 13.1747 13.3309 13.3309 13.4985 13.4985 13.5499 13.5499 13.7218 13.7218 13.8849 13.8849 13.9282 13.9282 14.0155 14.0155 14.0751 14.0751 14.1690 14.1690 14.2480 14.2480 14.5569 14.5569 14.6187 14.6187 14.6456 14.6456 14.8307 14.8307 15.2761 15.2761 15.3338 15.3338 15.5871 15.5871 15.8291 15.8291 15.8578 15.8578 15.9975 15.9975 16.2649 16.2649 16.6099 16.6099 16.8118 16.8118 17.0440 17.0440 17.1089 17.1089 17.4695 17.4695 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.7892 0.7892 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2019-0.0000 ( 6070 PWs) bands (ev): -52.7634 -52.7634 -52.7592 -52.7592 -52.7528 -52.7528 -52.7487 -52.7487 -25.6631 -25.6631 -25.6473 -25.6473 -25.6255 -25.6255 -25.6086 -25.6086 -17.0314 -17.0314 -17.0074 -17.0074 -16.9931 -16.9931 -16.9679 -16.9679 -16.9155 -16.9155 -16.9081 -16.9081 -16.8365 -16.8365 -16.8292 -16.8292 3.7969 3.7969 5.0200 5.0200 5.4433 5.4433 5.8269 5.8269 9.0170 9.0170 9.1242 9.1242 9.8767 9.8767 11.3580 11.3580 11.4434 11.4434 11.5002 11.5002 11.6476 11.6476 11.8479 11.8479 11.8722 11.8722 12.0939 12.0939 12.2830 12.2830 12.9299 12.9299 13.0653 13.0653 13.1931 13.1931 13.2862 13.2862 13.4553 13.4553 13.4866 13.4866 13.7318 13.7318 13.7826 13.7826 13.8094 13.8094 13.8778 13.8778 14.0197 14.0197 14.2325 14.2325 14.3504 14.3504 14.5777 14.5777 14.5996 14.5996 14.6958 14.6958 14.8561 14.8561 14.9437 14.9437 15.1972 15.1972 15.5879 15.5879 15.7966 15.7966 15.8543 15.8543 16.3155 16.3155 16.4386 16.4386 16.5542 16.5542 16.7771 16.7771 17.3228 17.3228 17.5449 17.5449 17.6587 17.6587 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2019 0.1745 ( 6054 PWs) bands (ev): -52.7626 -52.7626 -52.7606 -52.7606 -52.7514 -52.7514 -52.7494 -52.7494 -25.6601 -25.6601 -25.6527 -25.6527 -25.6198 -25.6198 -25.6119 -25.6119 -17.0267 -17.0267 -17.0159 -17.0159 -16.9829 -16.9829 -16.9716 -16.9716 -16.9147 -16.9147 -16.9109 -16.9109 -16.8351 -16.8351 -16.8313 -16.8313 4.0974 4.0974 4.8528 4.8528 5.2329 5.2329 5.6606 5.6606 9.3007 9.3007 9.5607 9.5607 9.7781 9.7781 10.5708 10.5708 11.5530 11.5530 11.6069 11.6069 11.8614 11.8614 11.9173 11.9173 12.0616 12.0616 12.1186 12.1186 12.2612 12.2612 12.5974 12.5974 12.8748 12.8748 13.1632 13.1632 13.3345 13.3345 13.4127 13.4127 13.6061 13.6061 13.6283 13.6283 13.8529 13.8529 13.8860 13.8860 13.9804 13.9804 14.0076 14.0076 14.0815 14.0815 14.2726 14.2726 14.5802 14.5802 14.6497 14.6497 14.8196 14.8196 14.8671 14.8671 15.3121 15.3121 15.4757 15.4757 15.5764 15.5764 15.6035 15.6035 15.6893 15.6893 15.9021 15.9021 16.4803 16.4803 16.7579 16.7579 16.9001 16.9001 17.0023 17.0023 17.5748 17.5749 17.7384 17.7385 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9484 0.9484 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 6043 PWs) bands (ev): -52.7645 -52.7645 -52.7561 -52.7561 -52.7553 -52.7553 -52.7470 -52.7470 -25.6702 -25.6702 -25.6388 -25.6388 -25.6380 -25.6380 -25.6047 -25.6047 -17.0555 -17.0555 -17.0334 -17.0334 -16.9986 -16.9986 -16.9915 -16.9915 -16.9100 -16.9100 -16.8858 -16.8858 -16.8381 -16.8381 -16.8128 -16.8128 3.6601 3.6601 5.4402 5.4402 5.9575 5.9575 6.0647 6.0647 9.0189 9.0189 9.5809 9.5809 10.1644 10.1644 10.4758 10.4758 11.0962 11.0962 11.2694 11.2694 11.4045 11.4045 11.4577 11.4577 12.0477 12.0477 12.2344 12.2344 12.3803 12.3803 12.5689 12.5689 12.9112 12.9112 12.9417 12.9417 13.0824 13.0824 13.3063 13.3063 13.3247 13.3247 13.6812 13.6812 13.8212 13.8212 13.9673 13.9673 14.0778 14.0778 14.1981 14.1981 14.2725 14.2725 14.4284 14.4284 14.4917 14.4917 14.5527 14.5527 14.7461 14.7461 14.8983 14.8983 15.1212 15.1212 15.1323 15.1323 15.2105 15.2105 15.5650 15.5650 16.1168 16.1168 16.3342 16.3342 16.4110 16.4110 16.5881 16.5881 16.7825 16.7825 17.1151 17.1151 17.2022 17.2022 17.3528 17.3528 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667-0.0000 0.1745 ( 6063 PWs) bands (ev): -52.7633 -52.7633 -52.7602 -52.7602 -52.7513 -52.7513 -52.7482 -52.7482 -25.6660 -25.6660 -25.6544 -25.6544 -25.6220 -25.6220 -25.6095 -25.6095 -17.0523 -17.0523 -17.0327 -17.0327 -17.0072 -17.0072 -16.9887 -16.9887 -16.9031 -16.9031 -16.8907 -16.8907 -16.8322 -16.8322 -16.8191 -16.8191 3.9716 3.9716 4.7731 4.7731 6.0922 6.0922 6.1188 6.1188 9.3120 9.3120 10.0503 10.0503 10.2138 10.2138 10.3473 10.3473 10.8384 10.8384 11.2618 11.2618 11.3048 11.3048 11.3432 11.3432 11.8389 11.8389 11.9435 11.9435 12.5291 12.5291 12.8070 12.8070 12.8805 12.8805 12.9820 12.9820 13.0822 13.0822 13.2030 13.2030 13.4762 13.4762 13.5284 13.5284 13.6889 13.6889 13.8511 13.8511 14.0341 14.0341 14.0721 14.0721 14.4740 14.4740 14.4998 14.4998 14.6253 14.6253 14.7476 14.7476 14.7901 14.7901 14.8569 14.8569 15.0508 15.0508 15.1249 15.1249 15.5251 15.5251 15.5981 15.5981 15.7393 15.7393 16.0341 16.0341 16.6184 16.6184 16.7532 16.7532 16.8516 16.8516 17.0025 17.0025 17.1600 17.1600 17.4461 17.4461 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2019-0.0000 ( 6062 PWs) bands (ev): -52.7624 -52.7624 -52.7582 -52.7582 -52.7533 -52.7533 -52.7491 -52.7491 -25.6623 -25.6623 -25.6466 -25.6466 -25.6297 -25.6297 -25.6131 -25.6131 -17.0395 -17.0395 -17.0138 -17.0138 -16.9994 -16.9994 -16.9691 -16.9691 -16.9181 -16.9181 -16.9122 -16.9122 -16.8423 -16.8423 -16.8339 -16.8339 4.0938 4.0938 5.1928 5.1928 5.6184 5.6184 5.9030 5.9030 9.2639 9.2639 9.3596 9.3596 9.8712 9.8712 11.0971 11.0971 11.2334 11.2334 11.2640 11.2640 11.5372 11.5372 11.7082 11.7082 11.8446 11.8446 11.9649 11.9649 12.2686 12.2686 12.3308 12.3308 13.1581 13.1581 13.2342 13.2342 13.2829 13.2829 13.3881 13.3881 13.4371 13.4371 13.5248 13.5248 13.6974 13.6974 13.8199 13.8199 13.8730 13.8730 13.9967 13.9967 14.2989 14.2989 14.4001 14.4001 14.5751 14.5751 14.6752 14.6752 14.7357 14.7357 14.7535 14.7535 15.0687 15.0687 15.1447 15.1447 15.5669 15.5669 15.7419 15.7419 16.0288 16.0288 16.0771 16.0771 16.4339 16.4339 16.5330 16.5330 16.8376 16.8376 17.2897 17.2897 17.4543 17.4543 17.5332 17.5332 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2019 0.1745 ( 6054 PWs) bands (ev): -52.7617 -52.7617 -52.7597 -52.7597 -52.7518 -52.7518 -52.7498 -52.7498 -25.6594 -25.6594 -25.6522 -25.6522 -25.6238 -25.6238 -25.6161 -25.6161 -17.0366 -17.0366 -17.0224 -17.0224 -16.9890 -16.9890 -16.9708 -16.9708 -16.9187 -16.9187 -16.9151 -16.9151 -16.8402 -16.8402 -16.8356 -16.8356 4.3761 4.3761 5.0731 5.0731 5.3919 5.3919 5.7626 5.7626 9.5266 9.5266 9.7491 9.7491 9.8442 9.8442 10.5091 10.5091 11.1867 11.1867 11.3640 11.3640 11.4420 11.4420 11.6193 11.6193 12.0305 12.0305 12.1580 12.1580 12.2481 12.2481 12.3627 12.3627 13.0735 13.0735 13.0992 13.0992 13.2117 13.2117 13.2839 13.2839 13.4205 13.4205 13.4836 13.4836 13.6898 13.6898 13.8224 13.8224 13.8922 13.8922 14.1093 14.1093 14.2306 14.2306 14.4544 14.4544 14.6452 14.6452 14.6855 14.6855 14.8698 14.8698 14.9670 14.9670 15.1897 15.1897 15.3599 15.3599 15.5456 15.5456 15.7744 15.7744 15.9969 15.9969 16.0945 16.0945 16.3663 16.3663 16.4181 16.4181 16.8636 16.8636 17.1165 17.1165 17.2434 17.2434 17.3859 17.3859 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3537 0.3537 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 6062 PWs) bands (ev): -52.7621 -52.7621 -52.7567 -52.7567 -52.7536 -52.7536 -52.7484 -52.7484 -25.6667 -25.6667 -25.6481 -25.6481 -25.6354 -25.6354 -25.6159 -25.6159 -17.0694 -17.0694 -17.0533 -17.0533 -16.9998 -16.9998 -16.9910 -16.9910 -16.9275 -16.9275 -16.9107 -16.9107 -16.8340 -16.8340 -16.8180 -16.8180 4.5618 4.5618 5.8882 5.8882 6.0037 6.0037 6.0283 6.0283 9.4227 9.4227 9.5078 9.5078 10.1296 10.1296 10.4604 10.4604 10.5557 10.5557 10.6383 10.6383 11.5071 11.5071 11.7417 11.7417 12.0034 12.0034 12.2424 12.2424 12.3754 12.3754 12.4458 12.4458 12.7122 12.7122 13.0236 13.0236 13.1137 13.1137 13.1359 13.1359 13.2864 13.2864 13.5544 13.5544 13.7634 13.7634 13.8693 13.8693 13.9255 13.9255 13.9925 13.9925 14.1294 14.1294 14.2839 14.2839 14.4122 14.4122 14.6379 14.6379 14.6829 14.6829 14.8694 14.8694 14.9235 14.9235 15.1292 15.1292 15.4953 15.4953 15.5469 15.5469 16.1354 16.1354 16.3382 16.3382 16.3694 16.3694 16.4230 16.4230 16.5668 16.5668 16.9256 16.9256 17.0934 17.0934 17.2412 17.2412 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1745 ( 6057 PWs) bands (ev): -52.7612 -52.7612 -52.7588 -52.7588 -52.7515 -52.7515 -52.7492 -52.7492 -25.6636 -25.6636 -25.6554 -25.6554 -25.6278 -25.6278 -25.6192 -25.6192 -17.0656 -17.0656 -17.0518 -17.0518 -17.0084 -17.0084 -16.9956 -16.9956 -16.9189 -16.9189 -16.9099 -16.9099 -16.8312 -16.8312 -16.8223 -16.8223 4.8168 4.8168 5.4337 5.4337 6.0363 6.0363 6.0836 6.0836 9.2322 9.2322 9.6288 9.6288 10.0663 10.0663 10.7705 10.7705 10.8704 10.8704 10.9961 10.9961 11.1229 11.1229 11.5607 11.5607 11.8912 11.8912 12.0148 12.0148 12.4133 12.4133 12.4412 12.4412 12.8386 12.8386 12.8996 12.8996 13.1037 13.1037 13.1449 13.1449 13.4318 13.4318 13.5895 13.5895 13.6818 13.6818 13.7123 13.7123 13.9523 13.9523 13.9925 13.9925 14.3096 14.3096 14.4222 14.4222 14.6225 14.6225 14.7205 14.7205 14.7574 14.7574 14.8607 14.8607 14.8914 14.8914 14.9538 14.9538 15.3685 15.3685 15.4307 15.4307 15.7975 15.7975 15.8117 15.8117 16.4464 16.4464 16.5806 16.5806 17.0063 17.0063 17.2061 17.2061 17.2601 17.2601 17.3848 17.3848 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2250 0.2250 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2019-0.0000 ( 6039 PWs) bands (ev): -52.7599 -52.7599 -52.7557 -52.7557 -52.7546 -52.7546 -52.7504 -52.7504 -25.6587 -25.6587 -25.6432 -25.6432 -25.6400 -25.6400 -25.6238 -25.6238 -17.0510 -17.0510 -17.0316 -17.0316 -17.0111 -17.0111 -16.9907 -16.9907 -16.9137 -16.9137 -16.9096 -16.9096 -16.8536 -16.8536 -16.8444 -16.8444 4.8825 4.8825 5.5874 5.5874 5.9304 5.9304 6.0283 6.0283 9.5725 9.5725 9.6395 9.6395 9.8737 9.8737 9.9413 9.9413 10.7703 10.7703 11.2071 11.2071 11.6586 11.6586 11.7268 11.7268 11.8059 11.8059 11.9364 11.9364 12.1345 12.1345 12.1954 12.1954 12.8717 12.8717 13.1865 13.1865 13.2318 13.2318 13.3591 13.3591 13.4198 13.4198 13.5232 13.5232 13.6430 13.6430 13.7066 13.7066 13.8014 13.8014 13.8670 13.8670 13.9910 13.9910 14.0671 14.0671 14.6476 14.6476 14.7207 14.7207 14.7912 14.7912 14.9134 14.9134 15.0120 15.0120 15.2887 15.2887 15.3285 15.3285 15.6443 15.6443 15.9390 15.9390 16.0354 16.0354 16.2451 16.2451 16.6191 16.6191 16.9761 16.9761 17.0248 17.0248 17.3376 17.3376 17.4627 17.4627 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.9903 0.8468 0.8468 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 0.0000 0.0000 k = 0.3333 0.2019 0.1745 ( 6057 PWs) bands (ev): -52.7593 -52.7593 -52.7576 -52.7576 -52.7528 -52.7528 -52.7511 -52.7511 -25.6565 -25.6565 -25.6503 -25.6503 -25.6327 -25.6327 -25.6263 -25.6263 -17.0499 -17.0499 -17.0392 -17.0392 -17.0022 -17.0022 -16.9906 -16.9906 -16.9156 -16.9156 -16.9130 -16.9130 -16.8502 -16.8502 -16.8452 -16.8452 5.0997 5.0997 5.5727 5.5727 5.7488 5.7488 5.9439 5.9439 9.3518 9.3518 9.5370 9.5370 9.8291 9.8291 10.3051 10.3051 10.7721 10.7721 11.1249 11.1249 11.5610 11.5610 11.6581 11.6581 11.9562 11.9562 12.0066 12.0066 12.2643 12.2643 12.3786 12.3786 12.9343 12.9343 13.0647 13.0647 13.2043 13.2043 13.2942 13.2942 13.3622 13.3622 13.4778 13.4778 13.6226 13.6226 13.6964 13.6964 13.9006 13.9006 13.9299 13.9299 14.0299 14.0299 14.1644 14.1644 14.6389 14.6389 14.7636 14.7636 14.8783 14.8783 14.9434 14.9434 15.0818 15.0818 15.3136 15.3136 15.5105 15.5105 15.5735 15.5735 15.8186 15.8186 15.9890 15.9890 16.1498 16.1498 16.4962 16.4962 16.8830 16.8830 17.0793 17.0793 17.3169 17.3169 17.5358 17.5358 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9428 0.9428 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 6056 PWs) bands (ev): -52.7591 -52.7591 -52.7591 -52.7591 -52.7507 -52.7507 -52.7507 -52.7507 -25.6590 -25.6590 -25.6590 -25.6590 -25.6276 -25.6276 -25.6276 -25.6276 -17.0692 -17.0692 -17.0692 -17.0692 -17.0004 -17.0004 -17.0004 -17.0004 -16.9247 -16.9247 -16.9247 -16.9247 -16.8268 -16.8268 -16.8268 -16.8268 5.6527 5.6527 5.6527 5.6527 5.9979 5.9979 5.9979 5.9979 9.1233 9.1233 9.1233 9.1233 9.9842 9.9842 9.9842 9.9842 11.1374 11.1374 11.1374 11.1374 11.5333 11.5333 11.5333 11.5333 12.3171 12.3171 12.3171 12.3171 12.4257 12.4257 12.4257 12.4257 12.6868 12.6868 12.6868 12.6868 13.1622 13.1622 13.1622 13.1622 13.5680 13.5680 13.5680 13.5680 13.7022 13.7022 13.7022 13.7022 13.9761 13.9761 13.9761 13.9761 14.0371 14.0371 14.0371 14.0371 14.6031 14.6031 14.6031 14.6031 14.6675 14.6675 14.6675 14.6675 14.8300 14.8300 14.8300 14.8300 15.5954 15.5954 15.5954 15.5954 16.2974 16.2974 16.2974 16.2974 16.5024 16.5024 16.5024 16.5024 16.7187 16.7187 16.7187 16.7187 17.0195 17.0195 17.0195 17.0195 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1745 ( 6052 PWs) bands (ev): -52.7591 -52.7591 -52.7591 -52.7591 -52.7507 -52.7507 -52.7507 -52.7507 -25.6590 -25.6590 -25.6590 -25.6590 -25.6276 -25.6276 -25.6276 -25.6276 -17.0665 -17.0665 -17.0654 -17.0654 -17.0098 -17.0098 -17.0078 -17.0078 -16.9191 -16.9191 -16.9178 -16.9178 -16.8281 -16.8281 -16.8277 -16.8277 5.7541 5.7541 5.7573 5.7573 5.9361 5.9361 5.9371 5.9371 8.6376 8.6376 8.6483 8.6483 10.6008 10.6008 10.6530 10.6530 11.0967 11.0967 11.1321 11.1321 11.6047 11.6047 11.6632 11.6632 12.0367 12.0367 12.0836 12.0836 12.4008 12.4008 12.4083 12.4083 12.8888 12.8888 12.8947 12.8947 13.0182 13.0182 13.0716 13.0716 13.5667 13.5667 13.5696 13.5696 13.6324 13.6324 13.7065 13.7065 14.0046 14.0046 14.0452 14.0452 14.1598 14.1598 14.2497 14.2497 14.5194 14.5194 14.5704 14.5704 14.6681 14.6681 14.6941 14.6941 14.7654 14.7654 14.7739 14.7739 15.2637 15.2637 15.3109 15.3109 16.0128 16.0128 16.0415 16.0415 16.3215 16.3215 16.3224 16.3224 17.0826 17.0826 17.0948 17.0948 17.3622 17.3622 17.3892 17.3892 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9526 0.9526 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 =-0.5000 0.2019 0.0000 ( 6050 PWs) bands (ev): -52.7570 -52.7570 -52.7570 -52.7570 -52.7528 -52.7528 -52.7528 -52.7528 -25.6511 -25.6511 -25.6511 -25.6511 -25.6354 -25.6354 -25.6354 -25.6354 -17.0482 -17.0482 -17.0482 -17.0482 -17.0129 -17.0129 -17.0129 -17.0129 -16.9056 -16.9056 -16.9056 -16.9056 -16.8555 -16.8555 -16.8555 -16.8555 5.7537 5.7537 5.7537 5.7537 5.9284 5.9284 5.9284 5.9284 9.3127 9.3127 9.3127 9.3127 9.7936 9.7936 9.7936 9.7936 11.3525 11.3525 11.3525 11.3525 11.5538 11.5538 11.5538 11.5538 11.9044 11.9044 11.9044 11.9044 12.0310 12.0310 12.0310 12.0310 12.9651 12.9651 12.9651 12.9651 13.2542 13.2542 13.2542 13.2542 13.5656 13.5656 13.5656 13.5656 13.6261 13.6261 13.6261 13.6261 13.8178 13.8178 13.8178 13.8178 13.9431 13.9431 13.9431 13.9431 14.6748 14.6748 14.6748 14.6748 14.6898 14.6898 14.6898 14.6898 15.0678 15.0678 15.0678 15.0678 15.4511 15.4511 15.4511 15.4511 16.1164 16.1164 16.1164 16.1164 16.3704 16.3704 16.3704 16.3704 17.1044 17.1044 17.1044 17.1044 17.2522 17.2522 17.2522 17.2522 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2019 0.1745 ( 6068 PWs) bands (ev): -52.7570 -52.7570 -52.7570 -52.7570 -52.7528 -52.7528 -52.7528 -52.7528 -25.6511 -25.6511 -25.6511 -25.6511 -25.6354 -25.6354 -25.6354 -25.6354 -17.0508 -17.0508 -17.0506 -17.0506 -17.0098 -17.0098 -17.0093 -17.0093 -16.9087 -16.9087 -16.9083 -16.9083 -16.8536 -16.8536 -16.8535 -16.8535 5.8145 5.8145 5.8168 5.8168 5.9085 5.9085 5.9151 5.9151 8.9507 8.9507 8.9521 8.9521 9.8659 9.8659 9.8848 9.8848 11.3932 11.3932 11.4200 11.4200 11.7571 11.7571 11.7637 11.7637 11.8783 11.8783 11.8941 11.8941 12.2483 12.2483 12.2542 12.2542 13.0037 13.0037 13.0366 13.0366 13.2923 13.2923 13.3148 13.3148 13.3700 13.3700 13.4001 13.4001 13.5899 13.5899 13.6309 13.6309 13.8876 13.8876 13.9168 13.9168 14.0000 14.0000 14.0239 14.0239 14.6250 14.6250 14.6250 14.6250 14.6835 14.6835 14.6899 14.6899 15.0905 15.0905 15.1084 15.1084 15.4065 15.4065 15.4179 15.4179 15.9686 15.9686 15.9805 15.9805 16.2624 16.2624 16.2728 16.2728 17.1509 17.1509 17.1515 17.1515 17.2824 17.2824 17.2903 17.2903 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0175 0.0175 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.3517 ev ! total energy = -854.75144344 Ry Harris-Foulkes estimate = -854.75144344 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -67.69433328 Ry hartree contribution = 109.79703298 Ry xc contribution = -313.80511564 Ry ewald contribution = -583.04850971 Ry smearing contrib. (-TS) = -0.00051779 Ry convergence has been achieved in 12 iterations Writing output data file TaFeGe.save init_run : 2.68s CPU 3.03s WALL ( 1 calls) electrons : 77.30s CPU 78.46s WALL ( 1 calls) Called by init_run: wfcinit : 2.27s CPU 2.39s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 66.88s CPU 67.61s WALL ( 12 calls) sum_band : 8.76s CPU 8.88s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 1.65s CPU 1.67s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.19s WALL ( 400 calls) cegterg : 63.90s CPU 64.52s WALL ( 192 calls) Called by sum_band: sum_band:bec : 1.96s CPU 1.95s WALL ( 192 calls) addusdens : 0.83s CPU 0.85s WALL ( 12 calls) Called by *egterg: h_psi : 33.26s CPU 33.68s WALL ( 794 calls) s_psi : 5.91s CPU 5.91s WALL ( 794 calls) g_psi : 0.09s CPU 0.09s WALL ( 586 calls) cdiaghg : 18.15s CPU 18.38s WALL ( 778 calls) cegterg:over : 3.05s CPU 3.04s WALL ( 586 calls) cegterg:upda : 2.28s CPU 2.32s WALL ( 586 calls) cegterg:last : 1.09s CPU 1.11s WALL ( 206 calls) cdiaghg:chol : 1.06s CPU 1.15s WALL ( 778 calls) cdiaghg:inve : 0.86s CPU 0.84s WALL ( 778 calls) cdiaghg:para : 1.56s CPU 1.53s WALL ( 1556 calls) Called by h_psi: h_psi:vloc : 23.14s CPU 23.52s WALL ( 794 calls) h_psi:vnl : 10.00s CPU 10.01s WALL ( 794 calls) add_vuspsi : 5.44s CPU 5.46s WALL ( 794 calls) General routines calbec : 6.12s CPU 6.12s WALL ( 986 calls) fft : 0.11s CPU 0.11s WALL ( 387 calls) ffts : 0.03s CPU 0.02s WALL ( 100 calls) fftw : 25.34s CPU 25.81s WALL ( 311888 calls) interpolate : 0.05s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 10.16s CPU 10.32s WALL ( 312375 calls) PWSCF : 1m24.02s CPU 1m26.91s WALL This run was terminated on: 18: 9:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=