Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:41 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 57 33 9 2241 993 145 Max 59 34 10 2244 1018 150 Sum 4153 2419 673 161399 72639 10607 bravais-lattice index = 14 lattice parameter (alat) = 13.5692 a.u. unit-cell volume = 1616.2822 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 327.0000 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)= 13.569177 celldm(2)= 1.000000 celldm(3)= 0.747009 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 0.747009 ) 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 1.338671 ) PseudoPot. # 1 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. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Sn 14.00 118.71000 Sn( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops., with 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 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 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E 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 = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2677343), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5354686), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2677343), wk = 0.0750000 k( 6) = ( 0.0000000 0.2886751 0.5354686), wk = 0.0750000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2677343), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5354686), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2677343), wk = 0.0750000 k( 12) = ( 0.2500000 0.4330127 0.5354686), wk = 0.0750000 k( 13) = ( 0.0000000 -0.2886751 0.2677343), wk = 0.0750000 k( 14) = ( 0.0000000 -0.2886751 0.5354686), wk = 0.0750000 k( 15) = ( -0.2500000 -0.4330127 0.2677343), wk = 0.0750000 k( 16) = ( -0.2500000 -0.4330127 0.5354686), wk = 0.0750000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0750000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0750000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0750000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0750000 k( 13) = ( 0.0000000 -0.2500000 0.2000000), wk = 0.0750000 k( 14) = ( 0.0000000 -0.2500000 0.4000000), wk = 0.0750000 k( 15) = ( -0.2500000 -0.2500000 0.2000000), wk = 0.0750000 k( 16) = ( -0.2500000 -0.2500000 0.4000000), wk = 0.0750000 Dense grid: 161399 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 72639 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 270, 108) NL pseudopotentials 0.56 Mb ( 135, 270) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2242) G-vector shells 0.01 Mb ( 1085) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.78 Mb ( 270, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.89 Mb ( 270, 2, 108) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 89.99699, renormalised to 90.00000 Starting wfc are 150 randomized atomic wfcs total cpu time spent up to now is 14.5 secs per-process dynamical memory: 76.1 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 21.7 secs total energy = -582.85030811 Ry Harris-Foulkes estimate = -585.14748206 Ry estimated scf accuracy < 3.16272430 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-03, avg # of iterations = 3.3 total cpu time spent up to now is 30.3 secs total energy = -581.24110664 Ry Harris-Foulkes estimate = -586.12698645 Ry estimated scf accuracy < 14.53427538 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-03, avg # of iterations = 4.1 total cpu time spent up to now is 38.5 secs total energy = -582.67000016 Ry Harris-Foulkes estimate = -585.14435876 Ry estimated scf accuracy < 13.49565525 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-03, avg # of iterations = 4.0 total cpu time spent up to now is 47.0 secs total energy = -584.08843935 Ry Harris-Foulkes estimate = -584.19742768 Ry estimated scf accuracy < 0.68128714 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-04, avg # of iterations = 1.9 total cpu time spent up to now is 52.9 secs total energy = -584.10307933 Ry Harris-Foulkes estimate = -584.13453050 Ry estimated scf accuracy < 0.19001981 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 58.2 secs total energy = -584.09977480 Ry Harris-Foulkes estimate = -584.11174579 Ry estimated scf accuracy < 0.05002032 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-05, avg # of iterations = 4.1 total cpu time spent up to now is 65.8 secs total energy = -584.10696942 Ry Harris-Foulkes estimate = -584.10784963 Ry estimated scf accuracy < 0.00402036 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-06, avg # of iterations = 6.1 total cpu time spent up to now is 73.9 secs total energy = -584.10730393 Ry Harris-Foulkes estimate = -584.10743122 Ry estimated scf accuracy < 0.00033964 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-07, avg # of iterations = 3.6 total cpu time spent up to now is 81.8 secs total energy = -584.10739508 Ry Harris-Foulkes estimate = -584.10741326 Ry estimated scf accuracy < 0.00006415 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-08, avg # of iterations = 2.0 total cpu time spent up to now is 87.7 secs total energy = -584.10739992 Ry Harris-Foulkes estimate = -584.10740126 Ry estimated scf accuracy < 0.00000372 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 3.2 total cpu time spent up to now is 95.6 secs total energy = -584.10740088 Ry Harris-Foulkes estimate = -584.10740091 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 2.0 total cpu time spent up to now is 102.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9005 PWs) bands (ev): -17.7316 -17.7316 -17.7293 -17.7293 -17.6562 -17.6562 -17.6550 -17.6550 -16.7208 -16.7208 -16.7136 -16.7136 -16.6784 -16.6784 -16.6754 -16.6754 -16.5990 -16.5990 -16.5958 -16.5958 -14.4782 -14.4782 -14.1529 -14.1529 -14.1103 -14.1103 -14.1101 -14.1101 -14.0232 -14.0232 -14.0195 -14.0195 -5.9372 -5.9372 -5.2217 -5.2217 -3.8149 -3.8149 -3.1153 -3.1153 -3.0727 -3.0727 -2.9222 -2.9222 -2.8870 -2.8870 -1.3502 -1.3502 -1.3134 -1.3134 -1.3126 -1.3126 -1.1087 -1.1087 -0.9464 -0.9464 -0.9164 -0.9164 -0.5237 -0.5237 -0.5094 -0.5094 -0.2439 -0.2439 -0.2381 -0.2381 -0.1738 -0.1738 0.2997 0.2997 0.3905 0.3905 0.3928 0.3928 0.7217 0.7217 0.7849 0.7849 0.7999 0.7999 1.8118 1.8118 2.1291 2.1291 3.0288 3.0288 3.0647 3.0647 3.1770 3.1770 7.2137 7.2137 7.2885 7.2885 7.3414 7.3414 7.5259 7.5259 7.8538 7.8538 7.8742 7.8742 7.9199 7.9199 8.0446 8.0446 8.1430 8.1430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2677 ( 9058 PWs) bands (ev): -17.7316 -17.7316 -17.7293 -17.7293 -17.6563 -17.6563 -17.6551 -17.6551 -16.7207 -16.7207 -16.7136 -16.7136 -16.6787 -16.6787 -16.6757 -16.6757 -16.5990 -16.5990 -16.5957 -16.5957 -14.4516 -14.4516 -14.1800 -14.1800 -14.1013 -14.1013 -14.1006 -14.1006 -14.0304 -14.0304 -14.0268 -14.0268 -5.8891 -5.8891 -5.3112 -5.3112 -3.7281 -3.7281 -3.2772 -3.2772 -3.2333 -3.2333 -2.8079 -2.8079 -2.7759 -2.7759 -1.5486 -1.5486 -1.2827 -1.2827 -1.2799 -1.2799 -0.9737 -0.9737 -0.9609 -0.9609 -0.9440 -0.9440 -0.5777 -0.5777 -0.5540 -0.5540 -0.1952 -0.1952 -0.0711 -0.0711 -0.0670 -0.0670 0.2435 0.2435 0.4067 0.4067 0.4147 0.4147 0.6944 0.6944 0.7150 0.7150 0.7218 0.7218 1.7865 1.7865 2.2013 2.2013 3.0250 3.0250 3.0612 3.0612 3.2406 3.2406 7.2056 7.2056 7.3475 7.3475 7.3599 7.3599 7.5650 7.5650 7.8499 7.8499 7.8744 7.8744 7.9013 7.9013 8.0888 8.0888 8.1914 8.1914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5355 ( 9082 PWs) bands (ev): -17.7316 -17.7316 -17.7294 -17.7294 -17.6563 -17.6563 -17.6552 -17.6552 -16.7205 -16.7205 -16.7136 -16.7136 -16.6790 -16.6790 -16.6762 -16.6762 -16.5989 -16.5989 -16.5955 -16.5955 -14.3903 -14.3903 -14.2424 -14.2424 -14.0788 -14.0788 -14.0776 -14.0776 -14.0498 -14.0498 -14.0464 -14.0464 -5.7615 -5.7615 -5.4996 -5.4996 -3.5734 -3.5734 -3.4255 -3.4255 -3.3804 -3.3804 -2.7432 -2.7432 -2.7144 -2.7144 -1.8231 -1.8231 -1.3213 -1.3213 -1.3179 -1.3179 -0.8255 -0.8255 -0.7887 -0.7887 -0.7790 -0.7790 -0.6195 -0.6195 -0.5953 -0.5953 -0.1434 -0.1434 -0.0075 -0.0075 0.0107 0.0107 0.0960 0.0960 0.4738 0.4738 0.4840 0.4840 0.6159 0.6159 0.6234 0.6234 0.6583 0.6583 1.7758 1.7758 2.2585 2.2585 3.0119 3.0119 3.0457 3.0457 3.3524 3.3524 7.2752 7.2752 7.4122 7.4122 7.4471 7.4471 7.6263 7.6263 7.6953 7.6953 7.7641 7.7641 7.9988 7.9988 8.1953 8.1953 8.4340 8.4341 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2887-0.0000 ( 9060 PWs) bands (ev): -17.7313 -17.7313 -17.7296 -17.7296 -17.6561 -17.6561 -17.6552 -17.6552 -16.7200 -16.7200 -16.7146 -16.7146 -16.6779 -16.6779 -16.6756 -16.6756 -16.5986 -16.5986 -16.5962 -16.5962 -14.4356 -14.4356 -14.2013 -14.2013 -14.1289 -14.1289 -14.1255 -14.1255 -14.0073 -14.0073 -14.0002 -14.0002 -5.7903 -5.7903 -5.2719 -5.2719 -4.2291 -4.2291 -3.1265 -3.1265 -2.9969 -2.9969 -2.8427 -2.8427 -2.4967 -2.4967 -1.4928 -1.4928 -1.3249 -1.3249 -1.3002 -1.3002 -1.0567 -1.0567 -0.9603 -0.9603 -0.8515 -0.8515 -0.5695 -0.5695 -0.5508 -0.5508 -0.3616 -0.3616 -0.2776 -0.2776 -0.1459 -0.1459 0.0802 0.0802 0.2764 0.2764 0.4238 0.4238 0.7168 0.7168 0.8237 0.8237 1.0311 1.0311 1.8589 1.8589 2.1870 2.1870 3.0518 3.0518 3.1428 3.1428 3.2249 3.2249 6.9595 6.9595 7.0971 7.0971 7.2760 7.2760 7.3213 7.3213 7.7595 7.7595 7.8705 7.8705 7.9308 7.9308 8.0870 8.0870 8.2766 8.2767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2677 ( 9070 PWs) bands (ev): -17.7313 -17.7313 -17.7296 -17.7296 -17.6561 -17.6561 -17.6552 -17.6552 -16.7199 -16.7199 -16.7146 -16.7146 -16.6781 -16.6781 -16.6759 -16.6759 -16.5985 -16.5985 -16.5961 -16.5961 -14.4119 -14.4119 -14.2077 -14.2077 -14.1245 -14.1245 -14.1179 -14.1179 -14.0217 -14.0217 -14.0116 -14.0116 -5.7498 -5.7498 -5.3455 -5.3455 -4.2163 -4.2163 -3.2506 -3.2506 -3.0063 -3.0063 -2.7365 -2.7365 -2.4931 -2.4931 -1.4780 -1.4780 -1.4469 -1.4469 -1.2479 -1.2479 -1.2049 -1.2049 -0.8383 -0.8383 -0.7756 -0.7756 -0.7093 -0.7093 -0.5511 -0.5511 -0.3475 -0.3475 -0.1258 -0.1258 -0.0330 -0.0330 0.1329 0.1329 0.2665 0.2665 0.4093 0.4093 0.5984 0.5984 0.7987 0.7987 0.9779 0.9779 1.9027 1.9027 2.2008 2.2008 3.0524 3.0524 3.1388 3.1388 3.2734 3.2734 6.9360 6.9360 7.1638 7.1638 7.2956 7.2956 7.4085 7.4085 7.7369 7.7369 7.8194 7.8194 8.0054 8.0054 8.1989 8.1989 8.2983 8.2984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5355 ( 9063 PWs) bands (ev): -17.7313 -17.7313 -17.7297 -17.7297 -17.6562 -17.6562 -17.6553 -17.6553 -16.7198 -16.7198 -16.7146 -16.7146 -16.6785 -16.6785 -16.6765 -16.6765 -16.5984 -16.5984 -16.5959 -16.5959 -14.3587 -14.3587 -14.2402 -14.2402 -14.1041 -14.1041 -14.0945 -14.0945 -14.0596 -14.0596 -14.0325 -14.0325 -5.6459 -5.6459 -5.4861 -5.4861 -4.2621 -4.2621 -3.3216 -3.3216 -2.8755 -2.8755 -2.7500 -2.7500 -2.5076 -2.5076 -1.7322 -1.7322 -1.3806 -1.3806 -1.3325 -1.3325 -1.1206 -1.1206 -0.8615 -0.8615 -0.7367 -0.7367 -0.6708 -0.6708 -0.5525 -0.5525 -0.2207 -0.2207 -0.0859 -0.0859 -0.0160 -0.0160 0.2689 0.2689 0.3046 0.3046 0.4592 0.4592 0.4780 0.4780 0.6728 0.6728 0.9181 0.9181 1.9815 1.9815 2.1735 2.1735 3.0400 3.0400 3.1433 3.1433 3.3438 3.3438 6.9799 6.9799 7.1818 7.1818 7.3365 7.3365 7.6130 7.6130 7.7057 7.7057 7.7696 7.7696 8.1314 8.1314 8.2139 8.2139 8.3788 8.3788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 9064 PWs) bands (ev): -17.7308 -17.7308 -17.7300 -17.7300 -17.6558 -17.6558 -17.6554 -17.6554 -16.7187 -16.7187 -16.7162 -16.7162 -16.6771 -16.6771 -16.6761 -16.6761 -16.5979 -16.5979 -16.5969 -16.5969 -14.3333 -14.3333 -14.3184 -14.3184 -14.1381 -14.1381 -14.1281 -14.1281 -13.9959 -13.9959 -13.9896 -13.9896 -5.4786 -5.4786 -5.4499 -5.4499 -4.5750 -4.5750 -3.1443 -3.1443 -2.8637 -2.8637 -2.7981 -2.7981 -2.0980 -2.0980 -1.7442 -1.7442 -1.3634 -1.3634 -1.2874 -1.2874 -1.1027 -1.1027 -0.8345 -0.8345 -0.7306 -0.7306 -0.6877 -0.6877 -0.5581 -0.5581 -0.5362 -0.5362 -0.3226 -0.3226 -0.0925 -0.0925 -0.0823 -0.0823 0.1755 0.1755 0.5006 0.5006 0.6466 0.6466 0.8720 0.8720 1.2043 1.2043 1.9259 1.9259 2.2298 2.2298 3.0511 3.0511 3.1685 3.1685 3.3197 3.3197 6.7689 6.7689 6.9196 6.9196 7.1570 7.1570 7.3969 7.3969 7.5596 7.5596 7.7453 7.7453 7.8379 7.8379 8.2039 8.2039 8.3207 8.3207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2677 ( 9066 PWs) bands (ev): -17.7308 -17.7308 -17.7300 -17.7300 -17.6558 -17.6558 -17.6555 -17.6555 -16.7186 -16.7186 -16.7162 -16.7162 -16.6774 -16.6774 -16.6764 -16.6764 -16.5978 -16.5978 -16.5967 -16.5967 -14.3217 -14.3217 -14.3000 -14.3000 -14.1331 -14.1331 -14.1257 -14.1257 -14.0149 -14.0149 -14.0043 -14.0043 -5.4972 -5.4972 -5.4361 -5.4361 -4.6129 -4.6129 -3.1242 -3.1242 -2.9404 -2.9404 -2.7657 -2.7657 -2.0656 -2.0656 -1.7341 -1.7341 -1.3567 -1.3567 -1.3023 -1.3023 -1.1619 -1.1619 -0.9917 -0.9917 -0.8066 -0.8066 -0.7112 -0.7112 -0.4975 -0.4975 -0.3083 -0.3083 -0.2893 -0.2893 -0.0987 -0.0987 0.0881 0.0881 0.1813 0.1813 0.4915 0.4915 0.5484 0.5484 0.7993 0.7993 1.1549 1.1549 2.0408 2.0408 2.1626 2.1626 3.0940 3.0940 3.1983 3.1983 3.2904 3.2904 6.8046 6.8046 6.9882 6.9882 7.2020 7.2020 7.3351 7.3351 7.6064 7.6064 7.7768 7.7768 7.9196 7.9196 8.2071 8.2071 8.2542 8.2542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5355 ( 9096 PWs) bands (ev): -17.7308 -17.7308 -17.7301 -17.7301 -17.6559 -17.6559 -17.6555 -17.6555 -16.7185 -16.7185 -16.7161 -16.7161 -16.6778 -16.6778 -16.6769 -16.6769 -16.5977 -16.5977 -16.5966 -16.5966 -14.2984 -14.2984 -14.2688 -14.2688 -14.1290 -14.1290 -14.1009 -14.1009 -14.0676 -14.0676 -14.0294 -14.0294 -5.5184 -5.5184 -5.4218 -5.4218 -4.6740 -4.6740 -3.0763 -3.0763 -3.0124 -3.0124 -2.8064 -2.8064 -1.9141 -1.9141 -1.6606 -1.6606 -1.5024 -1.5024 -1.4515 -1.4515 -1.1483 -1.1483 -1.0901 -1.0901 -0.8332 -0.8332 -0.7454 -0.7454 -0.3772 -0.3772 -0.2564 -0.2564 -0.1764 -0.1764 -0.0103 -0.0103 0.1187 0.1187 0.2872 0.2872 0.4688 0.4688 0.5308 0.5308 0.6475 0.6475 1.0975 1.0975 2.0035 2.0035 2.2720 2.2720 3.0641 3.0641 3.2289 3.2289 3.3203 3.3203 6.8640 6.8640 7.0341 7.0341 7.1925 7.1925 7.4186 7.4186 7.6070 7.6070 7.8919 7.8919 8.0570 8.0570 8.2172 8.2172 8.3058 8.3058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 9091 PWs) bands (ev): -17.7308 -17.7308 -17.7300 -17.7300 -17.6558 -17.6558 -17.6554 -17.6554 -16.7187 -16.7187 -16.7162 -16.7162 -16.6773 -16.6773 -16.6759 -16.6759 -16.5979 -16.5979 -16.5969 -16.5969 -14.3599 -14.3599 -14.2520 -14.2520 -14.2228 -14.2228 -14.0693 -14.0693 -14.0176 -14.0176 -13.9819 -13.9819 -5.5520 -5.5520 -5.3492 -5.3492 -4.6265 -4.6265 -2.9950 -2.9950 -2.9472 -2.9472 -2.8200 -2.8200 -2.1409 -2.1409 -1.6010 -1.6010 -1.5859 -1.5859 -1.1676 -1.1676 -1.0930 -1.0930 -0.9753 -0.9753 -0.7311 -0.7311 -0.5921 -0.5921 -0.5436 -0.5436 -0.4625 -0.4625 -0.3195 -0.3195 -0.2564 -0.2564 0.0344 0.0344 0.2313 0.2313 0.3447 0.3447 0.7912 0.7912 0.8167 0.8167 1.1856 1.1856 1.9672 1.9672 2.1749 2.1749 3.1062 3.1062 3.1910 3.1910 3.2569 3.2569 6.8326 6.8326 6.9270 6.9270 7.1152 7.1152 7.3534 7.3534 7.5926 7.5926 7.6880 7.6880 7.9641 7.9641 8.0479 8.0479 8.2696 8.2696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2677 ( 9065 PWs) bands (ev): -17.7308 -17.7308 -17.7300 -17.7300 -17.6558 -17.6558 -17.6555 -17.6555 -16.7186 -16.7186 -16.7161 -16.7161 -16.6776 -16.6776 -16.6762 -16.6762 -16.5978 -16.5978 -16.5967 -16.5967 -14.3426 -14.3426 -14.2475 -14.2475 -14.2090 -14.2090 -14.0733 -14.0733 -14.0283 -14.0283 -13.9991 -13.9991 -5.5361 -5.5361 -5.3696 -5.3696 -4.6653 -4.6653 -3.0292 -3.0292 -2.9666 -2.9666 -2.7338 -2.7338 -2.2049 -2.2049 -1.6063 -1.6063 -1.5456 -1.5456 -1.2979 -1.2979 -1.1692 -1.1692 -0.9657 -0.9657 -0.8208 -0.8208 -0.6353 -0.6353 -0.5797 -0.5797 -0.2845 -0.2845 -0.1539 -0.1539 -0.0854 -0.0854 0.1288 0.1288 0.2641 0.2641 0.3231 0.3231 0.6655 0.6655 0.7330 0.7330 1.1489 1.1489 2.0716 2.0716 2.1743 2.1743 3.0559 3.0559 3.1070 3.1070 3.2615 3.2615 6.8321 6.8321 6.9190 6.9190 7.0943 7.0943 7.4924 7.4924 7.5747 7.5747 7.7227 7.7227 8.1331 8.1331 8.2405 8.2405 8.4150 8.4150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5355 ( 9090 PWs) bands (ev): -17.7308 -17.7308 -17.7301 -17.7301 -17.6559 -17.6559 -17.6555 -17.6555 -16.7185 -16.7185 -16.7161 -16.7161 -16.6780 -16.6780 -16.6766 -16.6766 -16.5977 -16.5977 -16.5966 -16.5966 -14.3074 -14.3074 -14.2497 -14.2497 -14.1639 -14.1639 -14.0777 -14.0777 -14.0488 -14.0488 -14.0464 -14.0464 -5.4999 -5.4999 -5.4368 -5.4368 -4.6815 -4.6815 -3.1138 -3.1138 -2.9383 -2.9383 -2.8034 -2.8034 -2.0340 -2.0340 -1.5752 -1.5752 -1.5202 -1.5202 -1.3987 -1.3987 -1.3011 -1.3011 -1.0974 -1.0974 -0.7436 -0.7436 -0.6755 -0.6755 -0.5245 -0.5245 -0.1828 -0.1828 -0.0948 -0.0948 0.0582 0.0582 0.1141 0.1141 0.3397 0.3397 0.3969 0.3969 0.5206 0.5206 0.5797 0.5797 1.0951 1.0951 2.1212 2.1212 2.2002 2.2002 3.0537 3.0537 3.1446 3.1446 3.3227 3.3227 6.8317 6.8317 7.0106 7.0106 7.1443 7.1443 7.5359 7.5359 7.6420 7.6420 7.7986 7.7986 8.1518 8.1518 8.2371 8.2371 8.4616 8.4616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2677 ( 9070 PWs) bands (ev): -17.7313 -17.7313 -17.7296 -17.7296 -17.6561 -17.6561 -17.6552 -17.6552 -16.7199 -16.7199 -16.7146 -16.7146 -16.6781 -16.6781 -16.6759 -16.6759 -16.5985 -16.5985 -16.5961 -16.5961 -14.4120 -14.4120 -14.2052 -14.2052 -14.1342 -14.1342 -14.1110 -14.1110 -14.0215 -14.0215 -14.0113 -14.0113 -5.7577 -5.7577 -5.3219 -5.3219 -4.2801 -4.2801 -3.1049 -3.1049 -2.9600 -2.9600 -2.8484 -2.8484 -2.5333 -2.5333 -1.4738 -1.4738 -1.4444 -1.4444 -1.2638 -1.2638 -1.1453 -1.1453 -0.9782 -0.9782 -0.6992 -0.6992 -0.6507 -0.6507 -0.6057 -0.6057 -0.3460 -0.3460 -0.2077 -0.2077 0.0734 0.0734 0.1018 0.1018 0.2877 0.2877 0.4403 0.4403 0.6375 0.6375 0.7154 0.7154 1.0048 1.0048 1.9217 1.9217 2.1702 2.1702 3.0650 3.0650 3.1405 3.1405 3.2512 3.2512 6.9726 6.9726 7.1044 7.1044 7.3343 7.3343 7.4913 7.4913 7.6883 7.6883 7.8345 7.8345 7.9094 7.9094 8.1007 8.1007 8.3545 8.3547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5355 ( 9063 PWs) bands (ev): -17.7313 -17.7313 -17.7297 -17.7297 -17.6562 -17.6562 -17.6553 -17.6553 -16.7198 -16.7198 -16.7146 -16.7146 -16.6785 -16.6785 -16.6765 -16.6765 -16.5984 -16.5984 -16.5959 -16.5959 -14.3592 -14.3592 -14.2377 -14.2377 -14.1174 -14.1174 -14.0863 -14.0863 -14.0490 -14.0490 -14.0401 -14.0401 -5.6612 -5.6612 -5.4616 -5.4616 -4.2987 -4.2987 -3.2644 -3.2644 -2.8470 -2.8470 -2.7489 -2.7489 -2.5745 -2.5745 -1.7313 -1.7313 -1.4327 -1.4327 -1.2655 -1.2655 -1.0041 -1.0041 -0.9164 -0.9164 -0.8766 -0.8766 -0.6532 -0.6532 -0.5672 -0.5672 -0.1641 -0.1641 -0.1358 -0.1358 0.0748 0.0748 0.1955 0.1955 0.4209 0.4209 0.4548 0.4548 0.4884 0.4884 0.5796 0.5796 0.9403 0.9403 1.9874 1.9874 2.1603 2.1603 3.0553 3.0553 3.1270 3.1270 3.3397 3.3397 7.0387 7.0387 7.1252 7.1252 7.4268 7.4268 7.4767 7.4767 7.6723 7.6723 7.9060 7.9060 8.0245 8.0245 8.2335 8.2335 8.3465 8.3465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2677 ( 9065 PWs) bands (ev): -17.7308 -17.7308 -17.7300 -17.7300 -17.6558 -17.6558 -17.6555 -17.6555 -16.7187 -16.7187 -16.7161 -16.7161 -16.6775 -16.6775 -16.6763 -16.6763 -16.5979 -16.5979 -16.5967 -16.5967 -14.3426 -14.3426 -14.2507 -14.2507 -14.1994 -14.1994 -14.0725 -14.0725 -14.0252 -14.0252 -14.0093 -14.0093 -5.5449 -5.5449 -5.3842 -5.3842 -4.6180 -4.6180 -3.0646 -3.0646 -2.9944 -2.9944 -2.8036 -2.8036 -2.0370 -2.0370 -1.5925 -1.5925 -1.5066 -1.5066 -1.2763 -1.2763 -1.0952 -1.0952 -0.9286 -0.9286 -0.8443 -0.8443 -0.7723 -0.7723 -0.4795 -0.4795 -0.4151 -0.4151 -0.1978 -0.1978 -0.1079 -0.1079 0.0246 0.0246 0.2367 0.2367 0.3017 0.3017 0.6926 0.6926 0.7571 0.7571 1.1472 1.1472 2.0295 2.0295 2.1527 2.1527 3.1759 3.1759 3.2514 3.2514 3.3076 3.3076 6.9133 6.9133 7.0196 7.0196 7.1766 7.1766 7.3412 7.3412 7.6070 7.6070 7.7384 7.7384 7.8163 7.8163 7.8814 7.8814 8.2526 8.2526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5355 ( 9090 PWs) bands (ev): -17.7308 -17.7308 -17.7301 -17.7301 -17.6559 -17.6559 -17.6555 -17.6555 -16.7186 -16.7186 -16.7161 -16.7161 -16.6779 -16.6779 -16.6767 -16.6767 -16.5977 -16.5977 -16.5966 -16.5966 -14.3078 -14.3078 -14.2516 -14.2516 -14.1503 -14.1503 -14.0823 -14.0823 -14.0607 -14.0607 -14.0414 -14.0414 -5.5061 -5.5061 -5.4449 -5.4449 -4.6532 -4.6532 -3.1202 -3.1202 -2.9496 -2.9496 -2.8611 -2.8611 -1.9214 -1.9214 -1.6010 -1.6010 -1.5062 -1.5062 -1.3704 -1.3704 -1.1983 -1.1983 -1.0761 -1.0761 -0.8505 -0.8505 -0.7779 -0.7779 -0.3810 -0.3810 -0.3132 -0.3132 -0.0915 -0.0915 0.0326 0.0326 0.1737 0.1737 0.2041 0.2041 0.3355 0.3355 0.5508 0.5508 0.6380 0.6380 1.0915 1.0915 2.1248 2.1248 2.1639 2.1639 3.1549 3.1549 3.2348 3.2348 3.3241 3.3241 6.9041 6.9041 7.0829 7.0829 7.1413 7.1413 7.5152 7.5152 7.6018 7.6018 7.7623 7.7623 7.9780 7.9780 8.0422 8.0422 8.4155 8.4155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.2079 ev ! total energy = -584.10740089 Ry Harris-Foulkes estimate = -584.10740089 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -271.16146829 Ry hartree contribution = 182.96165509 Ry xc contribution = -188.25279062 Ry ewald contribution = -307.65479707 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file FeSn2xCNx6.save init_run : 3.08s CPU 3.25s WALL ( 1 calls) electrons : 86.78s CPU 87.86s WALL ( 1 calls) Called by init_run: wfcinit : 2.61s CPU 2.69s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 73.84s CPU 74.71s WALL ( 12 calls) sum_band : 11.67s CPU 11.84s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.08s WALL ( 13 calls) newd : 1.13s CPU 1.16s WALL ( 13 calls) mix_rho : 0.07s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.16s WALL ( 400 calls) cegterg : 72.46s CPU 73.18s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.99s CPU 1.01s WALL ( 192 calls) addusdens : 0.87s CPU 0.87s WALL ( 12 calls) Called by *egterg: h_psi : 47.47s CPU 48.13s WALL ( 804 calls) s_psi : 2.53s CPU 2.54s WALL ( 804 calls) g_psi : 0.05s CPU 0.05s WALL ( 596 calls) cdiaghg : 18.12s CPU 18.16s WALL ( 788 calls) cegterg:over : 2.56s CPU 2.58s WALL ( 596 calls) cegterg:upda : 1.55s CPU 1.62s WALL ( 596 calls) cegterg:last : 0.66s CPU 0.67s WALL ( 192 calls) cdiaghg:chol : 0.71s CPU 0.76s WALL ( 788 calls) cdiaghg:inve : 0.59s CPU 0.55s WALL ( 788 calls) cdiaghg:para : 1.24s CPU 1.22s WALL ( 1576 calls) Called by h_psi: h_psi:vloc : 41.42s CPU 42.07s WALL ( 804 calls) h_psi:vnl : 5.96s CPU 5.97s WALL ( 804 calls) add_vuspsi : 2.79s CPU 2.86s WALL ( 804 calls) General routines calbec : 4.38s CPU 4.30s WALL ( 996 calls) fft : 0.21s CPU 0.21s WALL ( 387 calls) ffts : 0.04s CPU 0.03s WALL ( 100 calls) fftw : 47.81s CPU 48.64s WALL ( 258552 calls) interpolate : 0.09s CPU 0.09s WALL ( 100 calls) Parallel routines fft_scatter : 32.64s CPU 33.11s WALL ( 259039 calls) PWSCF : 1m36.27s CPU 1m47.82s WALL This run was terminated on: 4:29:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=