Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:45:21 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 34 9 2467 1500 215 Max 48 35 10 2476 1518 222 Sum 3423 2465 673 177931 108451 15623 bravais-lattice index = 14 lattice parameter (alat) = 11.7976 a.u. unit-cell volume = 2416.0352 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 11.797559 celldm(2)= 1.159539 celldm(3)= 1.268941 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 1.159539 0.000000 ) a(3) = ( 0.000000 0.000000 1.268941 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.862412 -0.000000 ) b(3) = ( 0.000000 0.000000 0.788059 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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. # 2 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 PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Nb 13.00 92.90640 Nb( 1.00) Fe 8.00 55.84500 Fe( 1.00) Te 6.00 127.60000 Te( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6344706 ) 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 ) ( 0.5000000 ) 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 ) ( 0.6344706 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6344706 ) 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 ) ( 0.5000000 ) 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 ) ( 0.6344706 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2626862), wk = 0.0555556 k( 3) = ( 0.0000000 0.2874706 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2874706 0.2626862), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2626862), wk = 0.1111111 k( 7) = ( 0.2500000 0.2874706 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2874706 0.2626862), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2626862), wk = 0.0555556 k( 11) = ( -0.5000000 0.2874706 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2874706 0.2626862), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 177931 G-vectors FFT dimensions: ( 64, 72, 80) Smooth grid: 108451 G-vectors FFT dimensions: ( 54, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 390, 158) NL pseudopotentials 1.62 Mb ( 195, 544) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2469) G-vector shells 0.01 Mb ( 1258) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.76 Mb ( 390, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 2.62 Mb ( 544, 2, 158) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 131.99081, renormalised to 132.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 68.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 18.0 secs total energy = -941.05501487 Ry Harris-Foulkes estimate = -946.53396084 Ry estimated scf accuracy < 6.38759771 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-03, avg # of iterations = 5.2 total cpu time spent up to now is 35.8 secs total energy = -932.92970580 Ry Harris-Foulkes estimate = -969.02404451 Ry estimated scf accuracy < 186.43860700 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-03, avg # of iterations = 5.0 total cpu time spent up to now is 52.9 secs total energy = -945.33877586 Ry Harris-Foulkes estimate = -946.17647539 Ry estimated scf accuracy < 3.77631392 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-03, avg # of iterations = 2.1 total cpu time spent up to now is 61.4 secs total energy = -945.77417329 Ry Harris-Foulkes estimate = -945.91780530 Ry estimated scf accuracy < 1.92407116 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 1.0 total cpu time spent up to now is 69.2 secs total energy = -945.80065596 Ry Harris-Foulkes estimate = -945.84169383 Ry estimated scf accuracy < 0.38359996 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 2.8 total cpu time spent up to now is 78.3 secs total energy = -945.83673751 Ry Harris-Foulkes estimate = -945.83873762 Ry estimated scf accuracy < 0.01100493 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 8.34E-06, avg # of iterations = 7.9 total cpu time spent up to now is 97.8 secs total energy = -945.84405557 Ry Harris-Foulkes estimate = -945.84699401 Ry estimated scf accuracy < 0.01972552 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-06, avg # of iterations = 3.6 total cpu time spent up to now is 107.3 secs total energy = -945.84475445 Ry Harris-Foulkes estimate = -945.84528070 Ry estimated scf accuracy < 0.00373795 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 1.9 total cpu time spent up to now is 115.7 secs total energy = -945.84505911 Ry Harris-Foulkes estimate = -945.84506479 Ry estimated scf accuracy < 0.00003742 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 5.8 total cpu time spent up to now is 133.8 secs total energy = -945.84513221 Ry Harris-Foulkes estimate = -945.84513917 Ry estimated scf accuracy < 0.00009596 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 1.0 total cpu time spent up to now is 141.6 secs total energy = -945.84512223 Ry Harris-Foulkes estimate = -945.84513334 Ry estimated scf accuracy < 0.00006917 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 2.9 total cpu time spent up to now is 150.9 secs total energy = -945.84512747 Ry Harris-Foulkes estimate = -945.84512769 Ry estimated scf accuracy < 0.00000051 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 5.0 total cpu time spent up to now is 167.6 secs total energy = -945.84512796 Ry Harris-Foulkes estimate = -945.84512824 Ry estimated scf accuracy < 0.00000180 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 2.8 total cpu time spent up to now is 177.5 secs total energy = -945.84512807 Ry Harris-Foulkes estimate = -945.84512807 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 4.2 total cpu time spent up to now is 191.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13529 PWs) bands (ev): -44.7039 -44.7039 -44.6888 -44.6888 -44.6761 -44.6761 -44.6615 -44.6615 -22.3315 -22.3315 -22.3011 -22.3011 -22.2645 -22.2645 -22.2258 -22.2258 -20.3086 -20.3086 -20.3066 -20.3066 -20.2247 -20.2247 -20.2214 -20.2214 -20.1984 -20.1984 -20.0990 -20.0990 -20.0564 -20.0564 -20.0105 -20.0105 -2.6804 -2.6804 -1.5626 -1.5626 -1.3844 -1.3844 -1.2914 -1.2914 -1.2161 -1.2161 -0.9016 -0.9016 -0.8515 -0.8515 -0.5795 -0.5795 4.1739 4.1739 4.2663 4.2663 4.8945 4.8945 5.0945 5.0945 5.7260 5.7260 5.7580 5.7580 5.8458 5.8458 5.9354 5.9354 5.9463 5.9463 6.3688 6.3688 6.3729 6.3729 6.3790 6.3790 6.5443 6.5443 6.6055 6.6055 6.7587 6.7587 7.1375 7.1375 7.2218 7.2218 7.3823 7.3823 7.4496 7.4496 7.6053 7.6053 7.7409 7.7409 7.9277 7.9277 7.9795 7.9795 8.2129 8.2129 8.3658 8.3658 8.4288 8.4288 8.4732 8.4732 8.5042 8.5042 8.5386 8.5386 8.6252 8.6252 8.9834 8.9834 9.0801 9.0801 9.2614 9.2614 9.4017 9.4017 9.5352 9.5352 9.6679 9.6679 9.7420 9.7420 9.8202 9.8202 9.8360 9.8360 10.1644 10.1644 10.2102 10.2102 10.2444 10.2444 10.3074 10.3074 10.5641 10.5641 10.7461 10.7461 10.8770 10.8770 11.0688 11.0688 11.1597 11.1597 11.6029 11.6029 11.7444 11.7444 11.9129 11.9129 12.3040 12.3040 12.4296 12.4296 12.4971 12.4971 12.5626 12.5626 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9914 0.9914 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2627 ( 13515 PWs) bands (ev): -44.7012 -44.7012 -44.6943 -44.6943 -44.6706 -44.6706 -44.6641 -44.6641 -22.3262 -22.3262 -22.3123 -22.3123 -22.2511 -22.2511 -22.2331 -22.2331 -20.3088 -20.3088 -20.3066 -20.3066 -20.2287 -20.2287 -20.2262 -20.2262 -20.1715 -20.1715 -20.1274 -20.1274 -20.0384 -20.0384 -20.0184 -20.0184 -2.4786 -2.4786 -1.9457 -1.9457 -1.4930 -1.4930 -1.3567 -1.3567 -0.8945 -0.8945 -0.8361 -0.8361 -0.8290 -0.8290 -0.6771 -0.6771 4.4179 4.4179 4.4949 4.4949 5.1218 5.1218 5.2667 5.2667 5.3325 5.3325 5.5244 5.5244 5.7315 5.7315 5.9044 5.9044 6.0695 6.0695 6.2240 6.2240 6.2783 6.2783 6.4320 6.4320 6.5449 6.5449 6.7934 6.7934 6.8685 6.8685 7.0618 7.0618 7.1732 7.1732 7.2821 7.2821 7.3544 7.3544 7.5454 7.5454 7.6638 7.6638 7.6845 7.6845 8.1573 8.1573 8.2312 8.2312 8.3676 8.3676 8.3884 8.3884 8.4590 8.4590 8.5664 8.5664 8.6502 8.6502 8.8640 8.8640 8.9712 8.9712 9.0249 9.0249 9.1106 9.1106 9.1921 9.1921 9.4520 9.4520 9.5937 9.5937 9.6962 9.6962 9.8814 9.8814 9.8863 9.8863 10.2474 10.2474 10.3802 10.3802 10.4415 10.4415 10.5872 10.5872 10.6120 10.6120 10.6637 10.6637 10.7422 10.7422 10.8795 10.8795 11.2836 11.2836 11.3616 11.3616 11.4627 11.4627 11.7671 11.7671 11.8569 11.8569 12.0571 12.0571 12.3023 12.3023 12.5124 12.5124 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.3547 0.3547 0.0060 0.0060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2875-0.0000 ( 13528 PWs) bands (ev): -44.7039 -44.7039 -44.6886 -44.6886 -44.6761 -44.6761 -44.6617 -44.6617 -22.3315 -22.3315 -22.3011 -22.3011 -22.2645 -22.2645 -22.2259 -22.2259 -20.3086 -20.3086 -20.3066 -20.3066 -20.2247 -20.2247 -20.2214 -20.2214 -20.1985 -20.1985 -20.0990 -20.0990 -20.0564 -20.0564 -20.0105 -20.0105 -2.4882 -2.4882 -1.8622 -1.8622 -1.3586 -1.3586 -1.3081 -1.3081 -1.0736 -1.0736 -0.9932 -0.9932 -0.7510 -0.7510 -0.7427 -0.7427 4.4180 4.4180 4.6460 4.6460 4.8021 4.8021 4.8479 4.8479 5.4901 5.4901 5.7434 5.7434 5.8295 5.8295 5.8557 5.8557 6.0476 6.0476 6.3854 6.3854 6.4556 6.4556 6.5493 6.5493 6.6544 6.6544 6.7551 6.7551 6.9807 6.9807 7.1441 7.1441 7.2734 7.2734 7.3805 7.3805 7.4349 7.4349 7.5978 7.5978 7.7555 7.7555 7.8322 7.8322 7.9004 7.9004 8.0360 8.0360 8.0576 8.0576 8.1680 8.1680 8.2531 8.2531 8.5054 8.5054 8.6049 8.6049 8.6612 8.6612 8.9929 8.9929 9.0342 9.0342 9.3632 9.3632 9.6088 9.6088 9.6497 9.6497 9.7169 9.7169 9.7365 9.7365 9.8453 9.8453 9.8459 9.8459 10.0651 10.0651 10.1942 10.1942 10.2107 10.2107 10.3885 10.3885 10.4913 10.4913 10.5444 10.5444 10.6311 10.6311 10.8385 10.8385 11.1552 11.1552 11.4935 11.4935 11.5720 11.5720 12.1391 12.1391 12.3298 12.3298 12.3819 12.3819 12.4149 12.4149 12.4966 12.4966 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2292 0.2292 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2875 0.2627 ( 13567 PWs) bands (ev): -44.7013 -44.7013 -44.6943 -44.6943 -44.6707 -44.6707 -44.6643 -44.6643 -22.3262 -22.3262 -22.3124 -22.3124 -22.2511 -22.2511 -22.2331 -22.2331 -20.3088 -20.3088 -20.3066 -20.3066 -20.2288 -20.2288 -20.2262 -20.2262 -20.1715 -20.1715 -20.1274 -20.1274 -20.0384 -20.0384 -20.0184 -20.0184 -2.2951 -2.2951 -1.8002 -1.8002 -1.7463 -1.7463 -1.4775 -1.4775 -0.9323 -0.9323 -0.8824 -0.8824 -0.7629 -0.7629 -0.7447 -0.7447 4.6618 4.6618 4.9922 4.9922 5.0113 5.0113 5.2796 5.2796 5.4633 5.4633 5.6232 5.6232 5.7121 5.7121 5.8352 5.8352 5.9502 5.9502 6.0144 6.0144 6.2156 6.2156 6.4349 6.4349 6.4975 6.4975 6.7393 6.7393 6.8440 6.8440 6.9418 6.9418 7.3140 7.3140 7.3807 7.3807 7.4332 7.4332 7.4986 7.4986 7.6262 7.6262 7.8741 7.8741 7.9011 7.9011 8.0158 8.0158 8.3114 8.3114 8.3574 8.3574 8.4510 8.4510 8.5032 8.5032 8.5907 8.5907 8.7048 8.7048 8.9295 8.9295 9.1067 9.1067 9.1706 9.1706 9.2434 9.2434 9.5268 9.5268 9.6677 9.6677 9.6931 9.6931 9.8212 9.8212 9.8437 9.8437 10.0898 10.0898 10.2935 10.2935 10.3521 10.3521 10.4473 10.4473 10.6472 10.6472 10.7110 10.7110 10.7400 10.7400 10.8307 10.8307 11.2939 11.2939 11.3483 11.3483 11.4209 11.4209 11.8611 11.8611 11.8835 11.8835 12.2535 12.2535 12.3314 12.3314 12.4821 12.4821 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.8124 0.8124 0.0039 0.0039 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 13586 PWs) bands (ev): -44.7002 -44.7002 -44.6847 -44.6847 -44.6802 -44.6802 -44.6659 -44.6659 -22.3207 -22.3207 -22.2893 -22.2893 -22.2731 -22.2731 -22.2359 -22.2359 -20.3023 -20.3023 -20.2727 -20.2727 -20.2362 -20.2362 -20.2154 -20.2154 -20.1926 -20.1926 -20.1057 -20.1057 -20.0781 -20.0781 -20.0302 -20.0302 -2.4912 -2.4912 -1.5415 -1.5415 -1.3642 -1.3642 -1.2921 -1.2921 -1.1717 -1.1717 -1.1219 -1.1219 -0.9505 -0.9505 -0.6700 -0.6700 4.2925 4.2925 4.7029 4.7029 4.7983 4.7983 4.9087 4.9087 5.1384 5.1384 5.3164 5.3164 5.5636 5.5636 6.0494 6.0494 6.0822 6.0822 6.1958 6.1958 6.3948 6.3948 6.7317 6.7317 6.7921 6.7921 6.9940 6.9940 7.1501 7.1501 7.2355 7.2355 7.3493 7.3493 7.4257 7.4257 7.4780 7.4780 7.6924 7.6924 7.7522 7.7522 7.8076 7.8076 7.9236 7.9236 8.1289 8.1289 8.4430 8.4430 8.4512 8.4512 8.4942 8.4942 8.5668 8.5668 8.6566 8.6566 8.8257 8.8257 9.0330 9.0330 9.1531 9.1531 9.2384 9.2384 9.3719 9.3719 9.4325 9.4325 9.6656 9.6656 9.7180 9.7180 9.7254 9.7254 9.9051 9.9051 10.0697 10.0697 10.0836 10.0836 10.1425 10.1425 10.4079 10.4079 10.4913 10.4913 10.7126 10.7126 10.8664 10.8664 10.9688 10.9688 11.0126 11.0126 11.3887 11.3887 11.7622 11.7622 11.9974 11.9974 12.1609 12.1609 12.2782 12.2782 12.4443 12.4443 12.5520 12.5520 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0669 0.0669 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2627 ( 13551 PWs) bands (ev): -44.6975 -44.6975 -44.6913 -44.6913 -44.6738 -44.6738 -44.6680 -44.6680 -22.3157 -22.3157 -22.3025 -22.3025 -22.2584 -22.2584 -22.2422 -22.2422 -20.3010 -20.3010 -20.2729 -20.2729 -20.2347 -20.2347 -20.2256 -20.2256 -20.1698 -20.1698 -20.1309 -20.1309 -20.0637 -20.0637 -20.0350 -20.0350 -2.3035 -2.3035 -1.8179 -1.8179 -1.4789 -1.4789 -1.3560 -1.3560 -1.0693 -1.0693 -0.9180 -0.9180 -0.9143 -0.9143 -0.8114 -0.8114 4.5336 4.5336 4.8056 4.8056 5.0098 5.0098 5.1662 5.1662 5.2736 5.2736 5.3792 5.3792 5.5360 5.5360 5.6465 5.6465 5.9416 5.9416 6.2664 6.2664 6.5266 6.5266 6.6481 6.6481 6.7841 6.7841 6.8837 6.8837 6.9489 6.9489 7.1394 7.1394 7.2857 7.2857 7.3705 7.3705 7.4457 7.4457 7.5151 7.5151 7.5595 7.5595 7.7458 7.7458 8.0563 8.0563 8.0962 8.0962 8.4114 8.4114 8.4826 8.4826 8.5505 8.5505 8.6464 8.6464 8.7588 8.7588 8.8217 8.8217 8.9319 8.9319 8.9766 8.9766 9.0747 9.0747 9.1262 9.1262 9.4315 9.4315 9.5513 9.5513 9.7561 9.7561 9.8623 9.8623 9.9943 9.9943 10.1221 10.1221 10.2866 10.2866 10.3844 10.3844 10.4565 10.4565 10.5638 10.5638 10.6363 10.6363 10.8166 10.8166 10.9531 10.9531 11.0194 11.0194 11.4340 11.4340 11.6740 11.6740 11.8352 11.8352 11.8977 11.8977 12.3482 12.3482 12.3748 12.3748 12.4737 12.4737 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.2866 0.2866 0.0020 0.0020 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2875-0.0000 ( 13579 PWs) bands (ev): -44.6998 -44.6998 -44.6848 -44.6848 -44.6804 -44.6804 -44.6658 -44.6658 -22.3207 -22.3207 -22.2893 -22.2893 -22.2731 -22.2731 -22.2359 -22.2359 -20.3023 -20.3023 -20.2727 -20.2727 -20.2362 -20.2362 -20.2154 -20.2154 -20.1926 -20.1926 -20.1057 -20.1057 -20.0781 -20.0781 -20.0302 -20.0302 -2.3072 -2.3072 -1.7649 -1.7649 -1.3454 -1.3454 -1.3044 -1.3044 -1.1803 -1.1803 -1.0141 -1.0141 -0.9907 -0.9907 -0.7837 -0.7837 4.5328 4.5328 4.6760 4.6760 4.7288 4.7288 4.8282 4.8282 5.1424 5.1424 5.2662 5.2662 5.4715 5.4715 6.2142 6.2142 6.3540 6.3540 6.3884 6.3884 6.5695 6.5695 6.6495 6.6495 6.7077 6.7077 6.8768 6.8768 7.1186 7.1186 7.1988 7.1988 7.3120 7.3120 7.4383 7.4383 7.5092 7.5092 7.6672 7.6672 7.7414 7.7414 7.7850 7.7850 7.9258 7.9258 8.0751 8.0751 8.2893 8.2893 8.4476 8.4476 8.4841 8.4841 8.5331 8.5331 8.6191 8.6191 8.8156 8.8156 9.0030 9.0030 9.1819 9.1819 9.3072 9.3072 9.3995 9.3995 9.5005 9.5005 9.6304 9.6304 9.7157 9.7157 9.8937 9.8937 9.9467 9.9467 10.0532 10.0532 10.1188 10.1188 10.2249 10.2249 10.3977 10.3977 10.4423 10.4423 10.5268 10.5268 10.8485 10.8485 10.9417 10.9417 11.0758 11.0758 11.4187 11.4187 11.7119 11.7119 12.0264 12.0264 12.1169 12.1169 12.2619 12.2619 12.3981 12.3981 12.5908 12.5908 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1319 0.1319 0.0057 0.0057 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 0.0000 0.0000 k = 0.2500 0.2875 0.2627 ( 13573 PWs) bands (ev): -44.6975 -44.6975 -44.6913 -44.6913 -44.6740 -44.6740 -44.6680 -44.6680 -22.3157 -22.3157 -22.3025 -22.3025 -22.2584 -22.2584 -22.2422 -22.2422 -20.3011 -20.3011 -20.2729 -20.2729 -20.2347 -20.2347 -20.2256 -20.2256 -20.1698 -20.1698 -20.1309 -20.1309 -20.0637 -20.0637 -20.0350 -20.0350 -2.1304 -2.1304 -1.6913 -1.6913 -1.6593 -1.6593 -1.4329 -1.4329 -1.0966 -1.0966 -0.9527 -0.9527 -0.9352 -0.9352 -0.8745 -0.8745 4.8092 4.8092 4.8448 4.8448 4.9293 4.9293 5.1069 5.1069 5.2234 5.2234 5.3314 5.3314 5.4532 5.4532 6.0539 6.0539 6.1328 6.1328 6.3138 6.3138 6.4643 6.4643 6.6259 6.6259 6.6512 6.6512 6.7905 6.7905 6.9665 6.9665 7.0893 7.0893 7.2179 7.2179 7.3723 7.3723 7.4537 7.4537 7.5591 7.5591 7.7065 7.7065 7.7796 7.7796 7.9560 7.9560 8.1015 8.1015 8.3582 8.3582 8.4169 8.4169 8.5149 8.5149 8.5879 8.5879 8.7065 8.7065 8.7783 8.7783 8.9298 8.9298 9.0120 9.0120 9.0940 9.0940 9.1455 9.1455 9.4879 9.4879 9.5463 9.5463 9.6675 9.6675 9.8847 9.8847 9.9974 9.9974 10.0714 10.0714 10.2999 10.2999 10.3874 10.3874 10.4492 10.4492 10.5422 10.5422 10.6635 10.6635 10.7985 10.7985 10.9324 10.9324 11.0402 11.0402 11.5139 11.5139 11.6772 11.6772 11.8662 11.8662 11.9698 11.9698 12.2398 12.2398 12.3331 12.3331 12.4612 12.4612 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.2442 0.2442 0.0034 0.0034 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 13622 PWs) bands (ev): -44.6902 -44.6902 -44.6902 -44.6902 -44.6755 -44.6755 -44.6755 -44.6755 -22.2962 -22.2962 -22.2962 -22.2962 -22.2613 -22.2613 -22.2613 -22.2613 -20.2705 -20.2705 -20.2705 -20.2705 -20.2216 -20.2216 -20.2216 -20.2216 -20.1605 -20.1605 -20.1605 -20.1605 -20.0678 -20.0678 -20.0678 -20.0678 -1.9864 -1.9864 -1.9864 -1.9864 -1.3130 -1.3130 -1.3130 -1.3130 -1.1679 -1.1679 -1.1679 -1.1679 -0.8943 -0.8943 -0.8943 -0.8943 4.6179 4.6179 4.6179 4.6179 4.7718 4.7718 4.7718 4.7718 4.9462 4.9462 4.9462 4.9462 5.8635 5.8635 5.8635 5.8635 6.4073 6.4073 6.4073 6.4073 6.6317 6.6317 6.6317 6.6317 6.7002 6.7002 6.7002 6.7002 7.1359 7.1359 7.1359 7.1359 7.4573 7.4573 7.4573 7.4573 7.6509 7.6509 7.6509 7.6509 7.9383 7.9383 7.9383 7.9383 8.0579 8.0579 8.0579 8.0579 8.4178 8.4178 8.4178 8.4178 8.7236 8.7236 8.7236 8.7236 8.9385 8.9385 8.9385 8.9385 9.0613 9.0613 9.0613 9.0613 9.3976 9.3976 9.3976 9.3976 9.5616 9.5616 9.5616 9.5616 9.8048 9.8048 9.8048 9.8048 9.8688 9.8688 9.8688 9.8688 10.0739 10.0739 10.0739 10.0739 10.2932 10.2932 10.2932 10.2932 10.3601 10.3601 10.3601 10.3601 11.3533 11.3533 11.3533 11.3533 11.4074 11.4074 11.4074 11.4074 11.8816 11.8816 11.8816 11.8816 12.5780 12.5780 12.5780 12.5780 12.7434 12.7434 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.9970 0.9970 0.7061 0.7061 0.7061 0.7061 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 0.2627 ( 13548 PWs) bands (ev): -44.6900 -44.6900 -44.6900 -44.6900 -44.6753 -44.6753 -44.6753 -44.6753 -22.2960 -22.2960 -22.2953 -22.2953 -22.2621 -22.2621 -22.2613 -22.2613 -20.2735 -20.2735 -20.2590 -20.2590 -20.2289 -20.2289 -20.2234 -20.2234 -20.1738 -20.1738 -20.1393 -20.1393 -20.0843 -20.0843 -20.0590 -20.0590 -1.8492 -1.8492 -1.8478 -1.8478 -1.5107 -1.5107 -1.5107 -1.5107 -1.1049 -1.1049 -1.0996 -1.0996 -0.9483 -0.9483 -0.9456 -0.9456 4.8442 4.8442 4.8966 4.8966 4.9507 4.9507 4.9875 4.9875 5.1400 5.1400 5.2603 5.2603 5.6950 5.6950 5.6957 5.6957 5.8518 5.8518 6.0881 6.0881 6.3979 6.3979 6.5299 6.5299 6.8818 6.8818 6.8940 6.8940 7.2112 7.2112 7.2193 7.2193 7.2856 7.2856 7.3397 7.3397 7.6357 7.6357 7.7020 7.7020 7.8141 7.8141 7.8818 7.8818 7.9724 7.9724 8.0530 8.0530 8.4596 8.4596 8.4606 8.4606 8.6146 8.6146 8.6506 8.6506 8.7924 8.7924 8.8410 8.8410 9.0128 9.0128 9.0381 9.0381 9.1501 9.1501 9.2328 9.2328 9.4254 9.4254 9.4503 9.4503 9.6000 9.6000 9.6696 9.6696 10.0532 10.0532 10.0533 10.0533 10.2792 10.2792 10.3021 10.3021 10.3346 10.3346 10.3921 10.3921 10.5033 10.5033 10.5462 10.5462 11.2812 11.2812 11.2836 11.2836 11.5809 11.5809 11.6319 11.6319 11.7978 11.7978 11.8192 11.8192 12.2770 12.2770 12.3117 12.3117 12.5858 12.5858 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9942 0.9942 0.9399 0.9399 0.1861 0.1861 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 =-0.5000 0.2875 0.0000 ( 13572 PWs) bands (ev): -44.6901 -44.6901 -44.6901 -44.6901 -44.6753 -44.6753 -44.6753 -44.6753 -22.2961 -22.2961 -22.2961 -22.2961 -22.2613 -22.2613 -22.2613 -22.2613 -20.2705 -20.2705 -20.2705 -20.2705 -20.2216 -20.2216 -20.2216 -20.2216 -20.1604 -20.1604 -20.1604 -20.1604 -20.0678 -20.0678 -20.0678 -20.0678 -1.8506 -1.8506 -1.8506 -1.8506 -1.3755 -1.3755 -1.3755 -1.3755 -1.2841 -1.2841 -1.2841 -1.2841 -0.8853 -0.8853 -0.8853 -0.8853 4.4576 4.4576 4.4576 4.4576 4.7741 4.7741 4.7741 4.7741 5.1358 5.1358 5.1358 5.1358 5.8349 5.8349 5.8349 5.8349 6.2838 6.2838 6.2838 6.2838 6.7838 6.7838 6.7838 6.7838 6.9373 6.9373 6.9373 6.9373 7.0726 7.0726 7.0726 7.0726 7.5017 7.5017 7.5017 7.5017 7.6068 7.6068 7.6068 7.6068 7.8147 7.8147 7.8147 7.8147 8.1482 8.1482 8.1482 8.1482 8.4286 8.4286 8.4286 8.4286 8.6620 8.6620 8.6620 8.6620 8.7855 8.7855 8.7855 8.7855 9.1060 9.1060 9.1060 9.1060 9.4779 9.4779 9.4779 9.4779 9.5583 9.5583 9.5583 9.5583 9.8725 9.8725 9.8725 9.8725 10.0322 10.0322 10.0322 10.0322 10.1111 10.1111 10.1111 10.1111 10.2848 10.2848 10.2848 10.2848 10.4779 10.4779 10.4779 10.4779 11.3834 11.3834 11.3834 11.3834 11.4633 11.4633 11.4633 11.4633 11.8767 11.8767 11.8767 11.8767 12.4516 12.4516 12.4516 12.4516 12.8279 12.8279 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9984 0.9984 0.0004 0.0004 0.0004 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2875 0.2627 ( 13570 PWs) bands (ev): -44.6900 -44.6900 -44.6900 -44.6900 -44.6754 -44.6754 -44.6754 -44.6754 -22.2960 -22.2960 -22.2953 -22.2953 -22.2621 -22.2621 -22.2613 -22.2613 -20.2735 -20.2735 -20.2590 -20.2590 -20.2289 -20.2289 -20.2234 -20.2234 -20.1738 -20.1738 -20.1393 -20.1393 -20.0843 -20.0843 -20.0590 -20.0590 -1.7328 -1.7328 -1.7293 -1.7293 -1.4589 -1.4589 -1.4554 -1.4554 -1.2481 -1.2481 -1.2469 -1.2469 -1.0137 -1.0137 -1.0136 -1.0136 4.7391 4.7391 4.7479 4.7479 4.9555 4.9555 5.0329 5.0329 5.1831 5.1831 5.2030 5.2030 5.5787 5.5787 5.6409 5.6409 6.2802 6.2802 6.3692 6.3692 6.5828 6.5828 6.7049 6.7049 6.8187 6.8187 6.8274 6.8274 7.0408 7.0408 7.1344 7.1344 7.4006 7.4006 7.5134 7.5134 7.5771 7.5771 7.6259 7.6259 7.7882 7.7882 7.8762 7.8762 8.0625 8.0625 8.1228 8.1228 8.4139 8.4139 8.4320 8.4320 8.5659 8.5659 8.5788 8.5788 8.7844 8.7844 8.8408 8.8408 9.0049 9.0049 9.0060 9.0060 9.0654 9.0654 9.0783 9.0783 9.4705 9.4705 9.4920 9.4920 9.7584 9.7584 9.7671 9.7671 10.0682 10.0682 10.0685 10.0685 10.2909 10.2909 10.2924 10.2924 10.3849 10.3849 10.4276 10.4276 10.6084 10.6084 10.6504 10.6504 11.2513 11.2513 11.2811 11.2811 11.5603 11.5603 11.5847 11.5847 11.8802 11.8802 11.9281 11.9281 12.2008 12.2008 12.2376 12.2376 12.6030 12.6030 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.9971 0.9971 0.2798 0.2798 0.0165 0.0165 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 0.0000 0.0000 the Fermi energy is 10.3720 ev ! total energy = -945.84512807 Ry Harris-Foulkes estimate = -945.84512808 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -444.12552021 Ry hartree contribution = 303.50338492 Ry xc contribution = -331.11878559 Ry ewald contribution = -474.10310228 Ry smearing contrib. (-TS) = -0.00110491 Ry convergence has been achieved in 15 iterations Writing output data file NbFeTe2.save init_run : 4.75s CPU 4.85s WALL ( 1 calls) electrons : 181.99s CPU 183.35s WALL ( 1 calls) Called by init_run: wfcinit : 4.21s CPU 4.25s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 157.58s CPU 158.74s WALL ( 15 calls) sum_band : 20.77s CPU 20.93s WALL ( 15 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.12s CPU 0.12s WALL ( 16 calls) newd : 3.52s CPU 3.55s WALL ( 16 calls) mix_rho : 0.11s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.31s WALL ( 372 calls) cegterg : 151.80s CPU 152.88s WALL ( 180 calls) Called by sum_band: sum_band:bec : 3.60s CPU 3.60s WALL ( 180 calls) addusdens : 1.58s CPU 1.59s WALL ( 15 calls) Called by *egterg: h_psi : 84.02s CPU 85.08s WALL ( 830 calls) s_psi : 16.71s CPU 16.75s WALL ( 830 calls) g_psi : 0.19s CPU 0.13s WALL ( 638 calls) cdiaghg : 36.53s CPU 36.65s WALL ( 818 calls) cegterg:over : 7.20s CPU 7.21s WALL ( 638 calls) cegterg:upda : 4.96s CPU 4.94s WALL ( 638 calls) cegterg:last : 2.52s CPU 2.50s WALL ( 206 calls) cdiaghg:chol : 1.95s CPU 1.89s WALL ( 818 calls) cdiaghg:inve : 1.46s CPU 1.53s WALL ( 818 calls) cdiaghg:para : 2.89s CPU 2.94s WALL ( 1636 calls) Called by h_psi: h_psi:vloc : 59.62s CPU 60.61s WALL ( 830 calls) h_psi:vnl : 24.25s CPU 24.28s WALL ( 830 calls) add_vuspsi : 12.87s CPU 12.89s WALL ( 830 calls) General routines calbec : 15.33s CPU 15.34s WALL ( 1010 calls) fft : 0.35s CPU 0.32s WALL ( 480 calls) ffts : 0.01s CPU 0.04s WALL ( 124 calls) fftw : 67.22s CPU 68.29s WALL ( 390860 calls) interpolate : 0.12s CPU 0.13s WALL ( 124 calls) Parallel routines fft_scatter : 44.18s CPU 44.81s WALL ( 391464 calls) PWSCF : 3m14.24s CPU 3m17.35s WALL This run was terminated on: 20:48:39 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=