Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:39:21 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 39 9 2 10871 1247 172 Max 40 10 3 10894 1296 223 Sum 2839 673 199 783517 90983 14263 bravais-lattice index = 14 lattice parameter (alat) = 8.0124 a.u. unit-cell volume = 2872.4823 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 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)= 8.012438 celldm(2)= 1.000000 celldm(3)= 6.448113 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 6.448113 ) 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 0.155084 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Cd 12.00 112.41100 Cd( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops. (no 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.2240566 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.2240566 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.2240566 ) isym = 5 120 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 = 6 120 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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.2240566 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.2240566 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.2240566 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 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 = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.0516947), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.0516947), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.0516947), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.0516947), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.0516947), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.0516947), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.0516947), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.0516947), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 783517 G-vectors FFT dimensions: ( 72, 72, 432) Smooth grid: 90983 G-vectors FFT dimensions: ( 32, 32, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 296, 124) NL pseudopotentials 0.92 Mb ( 148, 408) Each V/rho on FFT grid 0.47 Mb ( 31104) Each G-vector array 0.08 Mb ( 10883) G-vector shells 0.04 Mb ( 5461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.24 Mb ( 296, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.54 Mb ( 408, 2, 124) Arrays for rho mixing 3.80 Mb ( 31104, 8) Initial potential from superposition of free atoms starting charge 103.98391, renormalised to 104.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 11.4 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 7.0 total cpu time spent up to now is 48.0 secs total energy = -668.99358782 Ry Harris-Foulkes estimate = -669.06721533 Ry estimated scf accuracy < 0.13516970 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 3.0 total cpu time spent up to now is 68.1 secs total energy = -669.01282291 Ry Harris-Foulkes estimate = -669.05463730 Ry estimated scf accuracy < 0.06980346 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-05, avg # of iterations = 3.0 total cpu time spent up to now is 85.3 secs total energy = -669.03202661 Ry Harris-Foulkes estimate = -669.03631545 Ry estimated scf accuracy < 0.00944229 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.08E-06, avg # of iterations = 3.1 total cpu time spent up to now is 100.3 secs total energy = -669.03418207 Ry Harris-Foulkes estimate = -669.03449370 Ry estimated scf accuracy < 0.00078849 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.58E-07, avg # of iterations = 8.5 total cpu time spent up to now is 126.5 secs total energy = -669.03436353 Ry Harris-Foulkes estimate = -669.03436688 Ry estimated scf accuracy < 0.00001792 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 143.1 secs total energy = -669.03436627 Ry Harris-Foulkes estimate = -669.03436967 Ry estimated scf accuracy < 0.00000705 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-09, avg # of iterations = 3.4 total cpu time spent up to now is 157.1 secs total energy = -669.03436807 Ry Harris-Foulkes estimate = -669.03436945 Ry estimated scf accuracy < 0.00000473 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-09, avg # of iterations = 2.2 total cpu time spent up to now is 170.7 secs total energy = -669.03436880 Ry Harris-Foulkes estimate = -669.03436883 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-11, avg # of iterations = 3.9 total cpu time spent up to now is 192.5 secs total energy = -669.03436884 Ry Harris-Foulkes estimate = -669.03436885 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 3.0 total cpu time spent up to now is 208.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11315 PWs) bands (ev): -7.9909 -7.9909 -7.9217 -7.9217 -7.9173 -7.9173 -7.8101 -7.8101 -7.4979 -7.4979 -7.3645 -7.3645 -7.3602 -7.3602 -7.2643 -7.2643 -3.7709 -3.7709 -3.7709 -3.7709 -3.7654 -3.7654 -3.7654 -3.7654 -3.7308 -3.7308 -3.7303 -3.7303 -3.7246 -3.7246 -3.7243 -3.7243 -3.1546 -3.1546 -3.1532 -3.1532 -3.1477 -3.1477 -3.1465 -3.1465 -3.0388 -3.0388 -3.0388 -3.0388 -3.0332 -3.0332 -3.0331 -3.0331 -3.0004 -3.0004 -2.9994 -2.9994 -2.9938 -2.9938 -2.9929 -2.9929 0.3281 0.3281 0.6228 0.6228 0.6281 0.6281 1.0943 1.0943 2.2816 2.2816 2.8171 2.8171 2.8191 2.8191 3.0887 3.0887 3.5078 3.5078 3.5982 3.5982 3.6322 3.6322 3.6336 3.6336 3.7435 3.7435 3.8383 3.8383 3.8403 3.8403 4.0497 4.0497 4.0963 4.0963 4.1056 4.1056 4.1904 4.1904 4.3112 4.3112 4.3231 4.3231 4.4064 4.4064 4.4133 4.4133 4.4705 4.4705 6.6440 6.6440 7.2655 7.2655 7.2756 7.2756 7.8032 7.8032 8.5712 8.5712 8.6073 8.6073 8.6337 8.6337 8.6547 8.6547 10.1811 10.1811 10.2338 10.2340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0517 ( 11346 PWs) bands (ev): -7.9825 -7.9825 -7.9579 -7.9579 -7.8729 -7.8729 -7.8295 -7.8295 -7.4750 -7.4750 -7.4221 -7.4221 -7.3108 -7.3108 -7.2764 -7.2764 -3.7709 -3.7709 -3.7709 -3.7709 -3.7654 -3.7654 -3.7654 -3.7654 -3.7306 -3.7306 -3.7304 -3.7304 -3.7245 -3.7245 -3.7244 -3.7244 -3.1543 -3.1543 -3.1536 -3.1536 -3.1474 -3.1474 -3.1468 -3.1468 -3.0388 -3.0388 -3.0388 -3.0388 -3.0332 -3.0332 -3.0332 -3.0332 -3.0002 -3.0002 -2.9997 -2.9997 -2.9935 -2.9935 -2.9931 -2.9931 0.3633 0.3633 0.4657 0.4657 0.8215 0.8215 1.0083 1.0083 2.3816 2.3816 2.6000 2.6000 2.9741 2.9741 3.0610 3.0610 3.5296 3.5296 3.5903 3.5903 3.6061 3.6061 3.6239 3.6239 3.7417 3.7417 3.7492 3.7492 4.0375 4.0375 4.0556 4.0556 4.0729 4.0729 4.1362 4.1362 4.1718 4.1718 4.2372 4.2372 4.3311 4.3311 4.3702 4.3702 4.4424 4.4424 4.4632 4.4632 6.7404 6.7404 6.9795 6.9795 7.5403 7.5403 7.7326 7.7326 8.5774 8.5774 8.5938 8.5938 8.6439 8.6439 8.6527 8.6527 10.1901 10.1902 10.2140 10.2141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0000 ( 11325 PWs) bands (ev): -7.8902 -7.8902 -7.8257 -7.8257 -7.8213 -7.8213 -7.7189 -7.7189 -7.4621 -7.4621 -7.3398 -7.3398 -7.3356 -7.3355 -7.2509 -7.2509 -3.7554 -3.7554 -3.7553 -3.7553 -3.7498 -3.7498 -3.7497 -3.7497 -3.7098 -3.7097 -3.7095 -3.7094 -3.7038 -3.7038 -3.7034 -3.7034 -3.1288 -3.1287 -3.1285 -3.1285 -3.1230 -3.1230 -3.1228 -3.1228 -3.0328 -3.0328 -3.0322 -3.0322 -3.0266 -3.0266 -3.0257 -3.0257 -2.9923 -2.9923 -2.9914 -2.9914 -2.9859 -2.9858 -2.9853 -2.9853 0.4190 0.4196 0.6509 0.6514 0.6587 0.6594 0.9721 0.9733 2.3039 2.3051 2.5302 2.5327 2.5562 2.5597 2.6750 2.6781 3.0145 3.0276 3.0561 3.0696 3.1050 3.1123 3.1641 3.1878 3.3409 3.3454 3.5486 3.5539 3.5872 3.5884 3.7810 3.7871 3.8290 3.8399 3.8607 3.8782 3.9503 3.9596 3.9931 4.0139 4.0591 4.0610 4.2115 4.2197 4.2308 4.2351 4.3966 4.3975 7.3206 7.3262 7.5440 7.5486 7.5504 7.5563 7.7465 7.7525 9.1809 9.2092 9.2191 9.2438 9.2748 9.2911 9.3090 9.3232 9.9555 9.9632 10.0981 10.1087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.0517 ( 11325 PWs) bands (ev): -7.8823 -7.8823 -7.8594 -7.8594 -7.7796 -7.7796 -7.7380 -7.7380 -7.4404 -7.4404 -7.3915 -7.3915 -7.2918 -7.2918 -7.2615 -7.2615 -3.7554 -3.7553 -3.7553 -3.7553 -3.7498 -3.7498 -3.7497 -3.7497 -3.7097 -3.7096 -3.7096 -3.7095 -3.7037 -3.7037 -3.7035 -3.7035 -3.1288 -3.1287 -3.1286 -3.1285 -3.1230 -3.1229 -3.1228 -3.1228 -3.0327 -3.0327 -3.0324 -3.0324 -3.0264 -3.0264 -3.0259 -3.0259 -2.9921 -2.9921 -2.9917 -2.9916 -2.9857 -2.9857 -2.9854 -2.9854 0.4478 0.4484 0.5304 0.5308 0.7983 0.7986 0.9213 0.9222 2.3468 2.3478 2.4440 2.4446 2.6178 2.6196 2.6604 2.6630 3.0253 3.0379 3.0463 3.0587 3.1206 3.1293 3.1498 3.1663 3.3768 3.3770 3.4602 3.4614 3.6642 3.6730 3.7399 3.7462 3.8482 3.8545 3.8743 3.8759 3.9550 3.9605 3.9793 3.9939 4.0921 4.0952 4.1551 4.1553 4.2991 4.3008 4.3675 4.3687 7.3541 7.3589 7.4407 7.4432 7.6494 7.6529 7.7205 7.7258 9.1912 9.2108 9.2156 9.2185 9.2963 9.2965 9.3053 9.3164 9.9755 9.9813 10.0339 10.0345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 11354 PWs) bands (ev): -7.6389 -7.6389 -7.5902 -7.5901 -7.5860 -7.5860 -7.5005 -7.5005 -7.3787 -7.3787 -7.2863 -7.2863 -7.2822 -7.2822 -7.2266 -7.2265 -3.7425 -3.7425 -3.7424 -3.7424 -3.7368 -3.7368 -3.7367 -3.7367 -3.6432 -3.6427 -3.6390 -3.6389 -3.6333 -3.6333 -3.6296 -3.6291 -3.1046 -3.1045 -3.1034 -3.1034 -3.0979 -3.0979 -3.0970 -3.0969 -2.9799 -2.9798 -2.9767 -2.9767 -2.9725 -2.9722 -2.9722 -2.9717 -2.9654 -2.9652 -2.9647 -2.9646 -2.9600 -2.9600 -2.9564 -2.9559 0.4816 0.4915 0.5334 0.5434 0.5767 0.5905 0.6352 0.6502 1.5299 1.5396 1.6755 1.6905 1.7198 1.7346 1.9160 1.9467 2.2834 2.3178 2.4056 2.4073 2.4397 2.4433 2.7215 2.7430 3.0192 3.0292 3.0484 3.0632 3.1261 3.1359 3.2459 3.2569 3.3345 3.3701 3.5674 3.5752 3.5921 3.6250 3.7358 3.7535 3.9129 3.9404 4.1434 4.1491 4.1573 4.1741 4.3413 4.3518 6.9706 6.9864 7.1628 7.1813 7.2774 7.2988 7.4438 7.4702 9.1561 9.1602 9.3620 9.3627 9.4136 9.4176 9.6453 9.6456 10.4254 10.4334 10.5339 10.5371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.0517 ( 11360 PWs) bands (ev): -7.6330 -7.6330 -7.6156 -7.6156 -7.5535 -7.5535 -7.5185 -7.5185 -7.3598 -7.3598 -7.3222 -7.3222 -7.2533 -7.2533 -7.2334 -7.2334 -3.7425 -3.7425 -3.7424 -3.7424 -3.7368 -3.7368 -3.7368 -3.7367 -3.6424 -3.6419 -3.6405 -3.6402 -3.6321 -3.6319 -3.6303 -3.6299 -3.1043 -3.1042 -3.1038 -3.1037 -3.0976 -3.0976 -3.0972 -3.0971 -2.9792 -2.9791 -2.9777 -2.9776 -2.9724 -2.9722 -2.9720 -2.9718 -2.9653 -2.9651 -2.9649 -2.9649 -2.9590 -2.9588 -2.9572 -2.9567 0.4911 0.4991 0.5172 0.5187 0.6057 0.6060 0.6269 0.6377 1.5517 1.5606 1.6131 1.6173 1.8019 1.8107 1.8811 1.9047 2.3001 2.3264 2.3457 2.3585 2.5333 2.5431 2.6575 2.6735 3.0423 3.0427 3.0546 3.0593 3.1483 3.1486 3.2059 3.2067 3.4027 3.4149 3.4969 3.5042 3.6545 3.6793 3.7129 3.7331 3.9509 3.9750 4.0428 4.0578 4.2522 4.2545 4.3174 4.3258 7.0052 7.0181 7.0957 7.0982 7.3558 7.3588 7.4203 7.4404 9.1866 9.1892 9.2699 9.2701 9.5114 9.5132 9.6069 9.6073 10.4371 10.4396 10.4809 10.4848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 11386 PWs) bands (ev): -7.3933 -7.3933 -7.3710 -7.3710 -7.3672 -7.3672 -7.3124 -7.3120 -7.3079 -7.3075 -7.2513 -7.2513 -7.2475 -7.2475 -7.2238 -7.2238 -3.7399 -3.7399 -3.7398 -3.7398 -3.7342 -3.7342 -3.7342 -3.7342 -3.5803 -3.5797 -3.5783 -3.5781 -3.5726 -3.5724 -3.5710 -3.5705 -3.1047 -3.1046 -3.1040 -3.1040 -3.0984 -3.0984 -3.0978 -3.0978 -2.9574 -2.9573 -2.9571 -2.9570 -2.9515 -2.9514 -2.9513 -2.9512 -2.8781 -2.8773 -2.8723 -2.8721 -2.8665 -2.8663 -2.8613 -2.8606 0.1648 0.1649 0.2335 0.2346 0.2513 0.2518 0.3132 0.3153 0.9493 0.9800 1.0214 1.0512 1.1211 1.1668 1.2072 1.2600 2.0684 2.1106 2.2469 2.2898 2.3538 2.3861 2.5163 2.5723 2.7466 2.7752 2.8522 2.8726 2.8974 2.9528 3.0624 3.1385 3.2330 3.2805 3.3220 3.3328 3.4295 3.4447 3.5042 3.5228 3.9057 3.9220 4.0367 4.0447 4.1284 4.1312 4.2140 4.2253 6.4938 6.5078 6.7052 6.7167 6.7192 6.7345 6.8811 6.8940 9.0507 9.0526 9.1260 9.1288 9.2226 9.2266 9.3086 9.3105 10.0882 10.0889 10.1087 10.1108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.0517 ( 11363 PWs) bands (ev): -7.3905 -7.3905 -7.3823 -7.3823 -7.3518 -7.3518 -7.3318 -7.3318 -7.2879 -7.2879 -7.2674 -7.2673 -7.2355 -7.2355 -7.2268 -7.2268 -3.7399 -3.7399 -3.7398 -3.7398 -3.7342 -3.7342 -3.7342 -3.7342 -3.5799 -3.5794 -3.5789 -3.5786 -3.5721 -3.5718 -3.5713 -3.5709 -3.1045 -3.1045 -3.1042 -3.1042 -3.0983 -3.0982 -3.0980 -3.0979 -2.9573 -2.9573 -2.9571 -2.9571 -2.9514 -2.9514 -2.9513 -2.9512 -2.8771 -2.8763 -2.8744 -2.8740 -2.8646 -2.8642 -2.8623 -2.8616 0.1752 0.1752 0.2032 0.2034 0.2805 0.2812 0.3048 0.3065 0.9649 0.9881 1.0085 1.0086 1.1722 1.1791 1.1993 1.2343 2.1044 2.1345 2.1965 2.1972 2.4348 2.4472 2.4944 2.5378 2.7609 2.7911 2.8065 2.8291 2.9786 2.9839 3.0324 3.0844 3.2594 3.2928 3.3030 3.3227 3.4558 3.4650 3.4949 3.5024 3.9338 3.9483 3.9957 4.0070 4.1591 4.1617 4.1976 4.2064 6.5301 6.5421 6.6184 6.6252 6.7987 6.8081 6.8585 6.8706 9.0672 9.0693 9.1026 9.1051 9.2477 9.2507 9.2909 9.2909 10.0991 10.0996 10.1801 10.1810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 11332 PWs) bands (ev): -7.7134 -7.7134 -7.6591 -7.6591 -7.6549 -7.6549 -7.5633 -7.5633 -7.4023 -7.4023 -7.3006 -7.3005 -7.2964 -7.2964 -7.2320 -7.2319 -3.7403 -3.7403 -3.7400 -3.7399 -3.7344 -3.7344 -3.7341 -3.7341 -3.6678 -3.6673 -3.6643 -3.6642 -3.6587 -3.6586 -3.6556 -3.6552 -3.0982 -3.0982 -3.0982 -3.0981 -3.0927 -3.0927 -3.0927 -3.0927 -3.0148 -3.0148 -3.0114 -3.0114 -3.0060 -3.0059 -3.0024 -3.0023 -2.9700 -2.9700 -2.9692 -2.9692 -2.9637 -2.9637 -2.9630 -2.9628 0.5386 0.5404 0.6195 0.6213 0.6371 0.6389 0.7207 0.7228 2.0056 2.0146 2.0227 2.0343 2.0377 2.0435 2.0563 2.0590 2.3450 2.3655 2.4769 2.4938 2.5051 2.5178 2.7379 2.7733 2.9191 2.9861 3.1534 3.1734 3.2183 3.2442 3.3575 3.3631 3.5324 3.5807 3.5897 3.6021 3.6515 3.6810 3.7097 3.7309 3.8221 3.8380 4.1000 4.1100 4.1246 4.1246 4.2359 4.2362 7.4834 7.4872 7.5318 7.5343 7.5644 7.5699 7.6363 7.6404 9.7180 9.7247 9.7871 9.7882 9.8690 9.8701 9.9409 9.9495 10.0685 10.0825 10.1652 10.1709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474 0.0517 ( 11343 PWs) bands (ev): -7.7068 -7.7068 -7.6874 -7.6874 -7.6191 -7.6191 -7.5817 -7.5817 -7.3826 -7.3826 -7.3414 -7.3414 -7.2630 -7.2630 -7.2399 -7.2399 -3.7403 -3.7403 -3.7400 -3.7399 -3.7344 -3.7344 -3.7341 -3.7341 -3.6672 -3.6668 -3.6653 -3.6651 -3.6577 -3.6576 -3.6561 -3.6558 -3.0982 -3.0982 -3.0982 -3.0981 -3.0927 -3.0927 -3.0927 -3.0927 -3.0144 -3.0143 -3.0123 -3.0122 -3.0052 -3.0051 -3.0028 -3.0027 -2.9700 -2.9700 -2.9692 -2.9692 -2.9637 -2.9637 -2.9630 -2.9629 0.5505 0.5520 0.5831 0.5838 0.6753 0.6761 0.7084 0.7101 2.0082 2.0129 2.0255 2.0308 2.0395 2.0420 2.0566 2.0580 2.3603 2.3744 2.4277 2.4313 2.5735 2.5784 2.7141 2.7324 2.9590 2.9967 3.1130 3.1330 3.2640 3.2749 3.3447 3.3459 3.5421 3.5639 3.6118 3.6134 3.6420 3.6625 3.7066 3.7138 3.8643 3.8703 4.0374 4.0410 4.1708 4.1735 4.2312 4.2319 7.4888 7.4914 7.5145 7.5159 7.5900 7.5939 7.6246 7.6285 9.7223 9.7261 9.7887 9.7909 9.8589 9.8614 9.9321 9.9347 10.0841 10.0907 10.1567 10.1586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 11359 PWs) bands (ev): -7.4594 -7.4594 -7.4274 -7.4274 -7.4235 -7.4235 -7.3576 -7.3576 -7.3221 -7.3220 -7.2552 -7.2552 -7.2515 -7.2515 -7.2186 -7.2185 -3.7230 -3.7230 -3.7227 -3.7227 -3.7171 -3.7171 -3.7167 -3.7167 -3.6088 -3.6080 -3.6057 -3.6056 -3.6001 -3.6000 -3.5978 -3.5972 -3.0799 -3.0798 -3.0796 -3.0796 -3.0741 -3.0740 -3.0738 -3.0738 -2.9725 -2.9724 -2.9718 -2.9718 -2.9663 -2.9663 -2.9658 -2.9657 -2.9208 -2.9195 -2.9156 -2.9153 -2.9098 -2.9095 -2.9053 -2.9041 0.3349 0.3365 0.3990 0.3998 0.4075 0.4083 0.4804 0.4817 1.2468 1.2664 1.3271 1.3483 1.3967 1.4135 1.5078 1.5263 2.0215 2.0452 2.2032 2.2121 2.2327 2.2871 2.3920 2.4067 2.5787 2.6169 2.6478 2.7101 2.7363 2.7624 2.7940 2.8526 3.1590 3.1887 3.2798 3.3227 3.4060 3.4169 3.5479 3.6029 3.7870 3.8264 3.9513 3.9583 3.9994 4.0224 4.0733 4.0926 7.0428 7.0486 7.1761 7.1842 7.2060 7.2101 7.3414 7.3459 9.4807 9.4882 9.7119 9.7248 9.8832 9.8918 10.0008 10.0487 10.1927 10.2285 10.4168 10.4590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124 0.0517 ( 11359 PWs) bands (ev): -7.4554 -7.4554 -7.4439 -7.4439 -7.4017 -7.4017 -7.3754 -7.3753 -7.3042 -7.3042 -7.2776 -7.2775 -7.2345 -7.2345 -7.2226 -7.2226 -3.7230 -3.7230 -3.7227 -3.7227 -3.7171 -3.7171 -3.7167 -3.7167 -3.6082 -3.6076 -3.6067 -3.6063 -3.5994 -3.5991 -3.5983 -3.5977 -3.0798 -3.0798 -3.0796 -3.0796 -3.0740 -3.0740 -3.0739 -3.0738 -2.9725 -2.9724 -2.9718 -2.9718 -2.9663 -2.9663 -2.9658 -2.9658 -2.9199 -2.9187 -2.9174 -2.9167 -2.9082 -2.9076 -2.9061 -2.9051 0.3432 0.3450 0.3678 0.3702 0.4390 0.4419 0.4695 0.4715 1.2600 1.2736 1.3060 1.3123 1.4344 1.4409 1.4948 1.5085 2.0475 2.0645 2.1491 2.1635 2.2759 2.3004 2.3948 2.4032 2.5934 2.6244 2.6438 2.6881 2.7427 2.7639 2.7980 2.8325 3.1904 3.2129 3.2857 3.3335 3.3837 3.4125 3.5192 3.5445 3.8350 3.8527 3.9579 3.9640 3.9997 4.0218 4.0606 4.0767 7.0627 7.0691 7.1162 7.1236 7.2660 7.2707 7.3209 7.3250 9.5279 9.5346 9.6422 9.6508 9.9023 9.9097 9.9676 9.9875 10.3041 10.3256 10.4063 10.4339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 11396 PWs) bands (ev): -7.3154 -7.3154 -7.3066 -7.3066 -7.3033 -7.3033 -7.2866 -7.2865 -7.2623 -7.2623 -7.2434 -7.2434 -7.2403 -7.2403 -7.2293 -7.2293 -3.7142 -3.7140 -3.7140 -3.7140 -3.7084 -3.7084 -3.7083 -3.7081 -3.5818 -3.5817 -3.5816 -3.5815 -3.5758 -3.5758 -3.5757 -3.5756 -3.0744 -3.0743 -3.0743 -3.0742 -3.0687 -3.0687 -3.0686 -3.0685 -2.9585 -2.9584 -2.9582 -2.9582 -2.9526 -2.9526 -2.9524 -2.9524 -2.8760 -2.8760 -2.8753 -2.8753 -2.8694 -2.8693 -2.8688 -2.8687 0.1922 0.2013 0.2167 0.2221 0.2265 0.2337 0.2434 0.2536 0.9863 1.0052 1.0536 1.0740 1.1693 1.1916 1.2379 1.2646 2.0525 2.0632 2.1018 2.1115 2.1586 2.1666 2.1886 2.2047 2.4581 2.4784 2.4854 2.5152 2.5431 2.5896 2.6546 2.6823 3.1137 3.1987 3.2368 3.2946 3.3495 3.4201 3.4538 3.6174 3.7368 3.7600 3.7775 3.8553 3.8774 3.9529 3.9904 4.0585 6.8906 6.8942 6.9058 6.9089 6.9835 6.9884 7.0481 7.0533 9.4440 9.4813 9.6639 9.6989 9.7642 9.7871 9.7983 9.8215 10.1667 10.2260 10.2392 10.2845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774 0.0517 ( 11385 PWs) bands (ev): -7.3142 -7.3142 -7.3108 -7.3107 -7.2977 -7.2976 -7.2903 -7.2903 -7.2582 -7.2582 -7.2501 -7.2501 -7.2351 -7.2350 -7.2308 -7.2308 -3.7142 -3.7141 -3.7140 -3.7140 -3.7084 -3.7084 -3.7083 -3.7082 -3.5817 -3.5817 -3.5816 -3.5816 -3.5758 -3.5757 -3.5757 -3.5757 -3.0744 -3.0743 -3.0743 -3.0743 -3.0687 -3.0686 -3.0686 -3.0686 -2.9585 -2.9584 -2.9583 -2.9582 -2.9526 -2.9525 -2.9525 -2.9524 -2.8759 -2.8759 -2.8755 -2.8754 -2.8693 -2.8692 -2.8688 -2.8688 0.1967 0.2048 0.2079 0.2137 0.2338 0.2405 0.2416 0.2502 1.0020 1.0156 1.0397 1.0427 1.2024 1.2050 1.2283 1.2471 2.0646 2.0729 2.1030 2.1033 2.1477 2.1532 2.1855 2.1935 2.4726 2.4863 2.5118 2.5399 2.5568 2.5764 2.6325 2.6523 3.1436 3.1861 3.2017 3.2675 3.3887 3.4285 3.4821 3.5536 3.7463 3.7617 3.8122 3.8541 3.9116 3.9422 3.9859 4.0289 6.8902 6.8922 6.9052 6.9070 7.0012 7.0061 7.0333 7.0385 9.4796 9.5089 9.5842 9.5915 9.8042 9.8208 9.8332 9.8353 10.2122 10.2393 10.2793 10.2836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 11412 PWs) bands (ev): -7.2919 -7.2919 -7.2835 -7.2834 -7.2809 -7.2809 -7.2652 -7.2652 -7.2499 -7.2498 -7.2354 -7.2353 -7.2330 -7.2330 -7.2257 -7.2257 -3.6741 -3.6740 -3.6729 -3.6728 -3.6673 -3.6672 -3.6660 -3.6658 -3.6080 -3.6079 -3.6077 -3.6077 -3.6022 -3.6022 -3.6020 -3.6020 -3.0261 -3.0255 -3.0239 -3.0237 -3.0180 -3.0179 -3.0159 -3.0153 -2.9670 -2.9669 -2.9668 -2.9666 -2.9611 -2.9610 -2.9608 -2.9607 -2.9145 -2.9144 -2.9138 -2.9137 -2.9083 -2.9083 -2.9079 -2.9075 0.2645 0.2682 0.2932 0.2952 0.3069 0.3073 0.3378 0.3439 1.2156 1.2262 1.2920 1.2974 1.3483 1.3539 1.4765 1.4858 1.6753 1.7480 1.7545 1.8190 1.8803 1.9597 1.9606 1.9943 2.0612 2.1214 2.1593 2.1760 2.2439 2.2975 2.3349 2.3634 2.9422 2.9768 3.1904 3.2228 3.3320 3.3599 3.4900 3.5325 3.6277 3.6498 3.6572 3.7058 3.8618 3.8769 3.8842 3.9362 7.0307 7.0547 7.0905 7.1177 7.3393 7.3689 7.4108 7.4459 9.6096 9.6151 9.8914 9.9458 9.9649 9.9668 10.0443 10.0628 10.3941 10.4218 10.6365 10.6557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949 0.0517 ( 11400 PWs) bands (ev): -7.2908 -7.2908 -7.2875 -7.2874 -7.2756 -7.2756 -7.2688 -7.2688 -7.2464 -7.2464 -7.2401 -7.2400 -7.2295 -7.2295 -7.2267 -7.2266 -3.6739 -3.6738 -3.6732 -3.6731 -3.6670 -3.6669 -3.6662 -3.6661 -3.6080 -3.6079 -3.6077 -3.6077 -3.6022 -3.6022 -3.6020 -3.6020 -3.0258 -3.0254 -3.0242 -3.0242 -3.0175 -3.0174 -3.0162 -3.0157 -2.9669 -2.9669 -2.9667 -2.9666 -2.9611 -2.9611 -2.9607 -2.9607 -2.9145 -2.9144 -2.9138 -2.9137 -2.9083 -2.9083 -2.9078 -2.9076 0.2684 0.2712 0.2827 0.2835 0.3186 0.3212 0.3331 0.3381 1.2208 1.2261 1.2743 1.2764 1.3878 1.3931 1.4501 1.4576 1.7025 1.7518 1.7645 1.7801 1.8829 1.9156 1.9789 1.9988 2.0899 2.1393 2.1490 2.1633 2.2853 2.2979 2.3176 2.3414 2.9752 2.9981 3.1240 3.1254 3.4254 3.4282 3.5028 3.5243 3.5967 3.6048 3.6878 3.7338 3.8013 3.8414 3.9294 3.9474 7.0490 7.0638 7.0819 7.0914 7.3703 7.3791 7.4003 7.4227 9.6385 9.6488 9.7656 9.7727 10.0212 10.0381 10.1580 10.1791 10.3697 10.3883 10.5610 10.5659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.0076 ev ! total energy = -669.03436885 Ry Harris-Foulkes estimate = -669.03436885 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -250.90040838 Ry hartree contribution = 186.99274798 Ry xc contribution = -217.98456517 Ry ewald contribution = -387.14214328 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CdI2.save init_run : 10.68s CPU 6.02s WALL ( 1 calls) electrons : 277.82s CPU 200.46s WALL ( 1 calls) Called by init_run: wfcinit : 7.54s CPU 3.96s WALL ( 1 calls) potinit : 0.38s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 211.78s CPU 163.95s WALL ( 11 calls) sum_band : 53.91s CPU 29.04s WALL ( 11 calls) v_of_rho : 0.83s CPU 0.43s WALL ( 11 calls) v_h : 0.07s CPU 0.04s WALL ( 11 calls) v_xc : 0.76s CPU 0.40s WALL ( 11 calls) newd : 11.33s CPU 6.92s WALL ( 11 calls) mix_rho : 0.41s CPU 0.21s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.18s WALL ( 368 calls) cegterg : 204.76s CPU 160.17s WALL ( 176 calls) Called by sum_band: sum_band:bec : 8.43s CPU 4.28s WALL ( 176 calls) addusdens : 7.83s CPU 5.12s WALL ( 11 calls) Called by *egterg: h_psi : 125.36s CPU 86.73s WALL ( 893 calls) s_psi : 11.04s CPU 7.86s WALL ( 893 calls) g_psi : 0.12s CPU 0.07s WALL ( 701 calls) cdiaghg : 55.16s CPU 52.45s WALL ( 861 calls) cegterg:over : 5.87s CPU 5.78s WALL ( 701 calls) cegterg:upda : 5.22s CPU 4.24s WALL ( 701 calls) cegterg:last : 1.26s CPU 1.28s WALL ( 176 calls) cdiaghg:chol : 1.67s CPU 1.65s WALL ( 861 calls) cdiaghg:inve : 1.21s CPU 1.25s WALL ( 861 calls) cdiaghg:para : 3.63s CPU 3.37s WALL ( 1722 calls) Called by h_psi: h_psi:vloc : 103.04s CPU 71.16s WALL ( 893 calls) h_psi:vnl : 22.24s CPU 15.51s WALL ( 893 calls) add_vuspsi : 11.66s CPU 8.01s WALL ( 893 calls) General routines calbec : 16.34s CPU 10.41s WALL ( 1069 calls) fft : 2.24s CPU 1.16s WALL ( 335 calls) ffts : 0.24s CPU 0.12s WALL ( 88 calls) fftw : 121.04s CPU 79.35s WALL ( 293108 calls) interpolate : 0.82s CPU 0.42s WALL ( 88 calls) Parallel routines fft_scatter : 108.90s CPU 71.31s WALL ( 293531 calls) PWSCF : 4m58.86s CPU 3m38.52s WALL This run was terminated on: 21:42:59 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=