Program PWSCF v.5.4.0 starts on 11Feb2017 at 14:54:27 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 302 194 53 9964 5152 749 Max 303 195 55 9965 5166 750 Sum 10879 6997 1945 358711 185751 26997 bravais-lattice index = 14 lattice parameter (alat) = 15.7017 a.u. unit-cell volume = 1314.9493 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 103.0000 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)= 15.701733 celldm(2)= 1.000000 celldm(3)= 0.392225 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 0.392225 ) 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 2.549555 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 O 6.00 15.99940 O( 1.00) Cd 12.00 112.41100 Cd( 1.00) Li 3.00 6.94100 Li( 1.00) B 3.00 10.81100 B( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 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 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 1 0 ) ( -1 -1 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 C_3h (-6) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 s_h -s_h S3 -S3 S3^5 -S3^5 G_7 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 0.87 -0.87 0.87 -0.87 G_8 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 0.87 -0.87 0.87 -0.87 G_9 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 -0.87 0.87 -0.87 0.87 G_10 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 -0.87 0.87 -0.87 0.87 G_11 1.00 -1.00 -1.00 1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 G_12 1.00 -1.00 -1.00 1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 imaginary part E -E C3 -C3 C3^2 -C3^2 s_h -s_h S3 -S3 S3^5 -S3^5 G_7 0.00 0.00 0.87 -0.87 -0.87 0.87 1.00 -1.00 -0.50 0.50 0.50 -0.50 G_8 0.00 0.00 -0.87 0.87 0.87 -0.87 -1.00 1.00 0.50 -0.50 -0.50 0.50 G_9 0.00 0.00 0.87 -0.87 -0.87 0.87 -1.00 1.00 0.50 -0.50 -0.50 0.50 G_10 0.00 0.00 -0.87 0.87 0.87 -0.87 1.00 -1.00 -0.50 0.50 0.50 -0.50 G_11 0.00 0.00 0.00 0.00 0.00 0.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 G_12 0.00 0.00 0.00 0.00 0.00 0.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 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 s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E S3 6 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -6 inv. 60 deg rotation - cryst. axis [0,0,-1] E S3^5 5 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -5 inv. 60 deg rotation - cryst. axis [0,0,1] E 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 = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3642222), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.7284443), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 1.0926665), wk = 0.0317460 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3849002 0.3642222), wk = 0.1904762 k( 7) = ( 0.0000000 0.3849002 0.7284443), wk = 0.1904762 k( 8) = ( 0.0000000 0.3849002 1.0926665), wk = 0.1904762 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.5773503 0.3642222), wk = 0.0634921 k( 11) = ( 0.3333333 0.5773503 0.7284443), wk = 0.0634921 k( 12) = ( 0.3333333 0.5773503 1.0926665), wk = 0.0634921 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3333333 0.1428571), wk = 0.1904762 k( 7) = ( 0.0000000 0.3333333 0.2857143), wk = 0.1904762 k( 8) = ( 0.0000000 0.3333333 0.4285714), wk = 0.1904762 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0634921 k( 11) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0634921 k( 12) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0634921 Dense grid: 358711 G-vectors FFT dimensions: ( 128, 128, 50) Smooth grid: 185751 G-vectors FFT dimensions: ( 108, 108, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.54 Mb ( 1282, 130) NL pseudopotentials 3.05 Mb ( 641, 312) Each V/rho on FFT grid 0.50 Mb ( 32768) Each G-vector array 0.08 Mb ( 9965) G-vector shells 0.03 Mb ( 4360) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.17 Mb ( 1282, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.24 Mb ( 312, 2, 130) Arrays for rho mixing 4.00 Mb ( 32768, 8) Initial potential from superposition of free atoms starting charge 107.97372, renormalised to 108.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 26.4 secs total energy = -655.89363656 Ry Harris-Foulkes estimate = -658.48546734 Ry estimated scf accuracy < 3.64531879 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 3.2 total cpu time spent up to now is 45.3 secs total energy = -656.73712349 Ry Harris-Foulkes estimate = -658.70038830 Ry estimated scf accuracy < 4.13939540 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 2.0 total cpu time spent up to now is 58.9 secs total energy = -657.00655593 Ry Harris-Foulkes estimate = -657.19463040 Ry estimated scf accuracy < 0.40454136 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 4.2 negative rho (up, down): 2.673E-04 0.000E+00 total cpu time spent up to now is 82.4 secs total energy = -657.58552863 Ry Harris-Foulkes estimate = -657.73660640 Ry estimated scf accuracy < 0.52686896 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 1.0 negative rho (up, down): 2.685E-04 0.000E+00 total cpu time spent up to now is 95.3 secs total energy = -657.54308957 Ry Harris-Foulkes estimate = -657.60117472 Ry estimated scf accuracy < 0.20597372 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 3.0 negative rho (up, down): 3.959E-04 0.000E+00 total cpu time spent up to now is 112.1 secs total energy = -657.58818394 Ry Harris-Foulkes estimate = -657.58938703 Ry estimated scf accuracy < 0.00580284 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-06, avg # of iterations = 8.3 negative rho (up, down): 4.479E-04 0.000E+00 total cpu time spent up to now is 132.6 secs total energy = -657.58900930 Ry Harris-Foulkes estimate = -657.58935432 Ry estimated scf accuracy < 0.00197907 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 2.4 negative rho (up, down): 4.428E-04 0.000E+00 total cpu time spent up to now is 146.5 secs total energy = -657.58880808 Ry Harris-Foulkes estimate = -657.58912764 Ry estimated scf accuracy < 0.00094221 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-07, avg # of iterations = 3.0 negative rho (up, down): 4.333E-04 0.000E+00 total cpu time spent up to now is 162.8 secs total energy = -657.58899389 Ry Harris-Foulkes estimate = -657.58899841 Ry estimated scf accuracy < 0.00003320 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-08, avg # of iterations = 4.1 negative rho (up, down): 4.295E-04 0.000E+00 total cpu time spent up to now is 182.0 secs total energy = -657.58900372 Ry Harris-Foulkes estimate = -657.58900947 Ry estimated scf accuracy < 0.00001292 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 3.2 negative rho (up, down): 4.293E-04 0.000E+00 total cpu time spent up to now is 196.8 secs total energy = -657.58900563 Ry Harris-Foulkes estimate = -657.58900591 Ry estimated scf accuracy < 0.00000089 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-10, avg # of iterations = 4.5 negative rho (up, down): 4.282E-04 0.000E+00 total cpu time spent up to now is 220.1 secs total energy = -657.58900675 Ry Harris-Foulkes estimate = -657.58900684 Ry estimated scf accuracy < 0.00000025 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 1.8 negative rho (up, down): 4.279E-04 0.000E+00 total cpu time spent up to now is 233.6 secs total energy = -657.58900675 Ry Harris-Foulkes estimate = -657.58900677 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-11, avg # of iterations = 3.9 negative rho (up, down): 4.281E-04 0.000E+00 total cpu time spent up to now is 252.5 secs total energy = -657.58900677 Ry Harris-Foulkes estimate = -657.58900678 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 1.0 negative rho (up, down): 4.279E-04 0.000E+00 total cpu time spent up to now is 265.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23089 PWs) bands (ev): -36.8960 -36.8960 -36.8958 -36.8958 -36.8958 -36.8958 -13.5288 -13.5288 -13.2983 -13.2983 -12.8812 -12.8812 -12.1014 -12.1014 -12.1007 -12.1007 -11.8817 -11.8817 -11.8807 -11.8807 -11.4981 -11.4981 -11.4981 -11.4981 -1.9879 -1.9879 -1.6934 -1.6934 -1.6670 -1.6670 -1.4363 -1.4363 -1.3752 -1.3752 -1.1810 -1.1810 -0.9891 -0.9891 -0.9808 -0.9808 -0.9419 -0.9419 -0.8477 -0.8477 -0.8160 -0.8160 -0.6422 -0.6422 -0.5775 -0.5775 -0.5046 -0.5046 -0.4756 -0.4756 -0.3062 -0.3062 0.2199 0.2199 0.4715 0.4715 0.4718 0.4718 0.7413 0.7413 0.7556 0.7556 0.9522 0.9522 1.7172 1.7172 1.8138 1.8138 2.2439 2.2439 2.9700 2.9700 2.9814 2.9814 3.0330 3.0330 3.2525 3.2525 3.5589 3.5589 3.5633 3.5633 3.8737 3.8737 4.2903 4.2903 4.2907 4.2907 4.6235 4.6235 4.6370 4.6370 4.7369 4.7369 4.7462 4.7462 5.0862 5.0862 5.1422 5.1422 5.1465 5.1465 5.4259 5.4259 7.9585 7.9585 10.2942 10.2942 10.2995 10.2995 10.9497 10.9497 11.2290 11.2290 12.8295 12.8295 12.9628 12.9628 13.9567 13.9567 14.4241 14.4241 14.4739 14.4739 14.6472 14.6472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3642 ( 23198 PWs) bands (ev): -36.8951 -36.8951 -36.8950 -36.8950 -36.8950 -36.8950 -13.4821 -13.4821 -13.2724 -13.2724 -12.8526 -12.8526 -12.0680 -12.0662 -12.0662 -12.0657 -11.8679 -11.8663 -11.8663 -11.8660 -11.4814 -11.4813 -11.4812 -11.4812 -1.8666 -1.8666 -1.6278 -1.6278 -1.5643 -1.5456 -1.5015 -1.5015 -1.3355 -1.3355 -1.3105 -1.1794 -1.1794 -1.1230 -1.0017 -0.9526 -0.9526 -0.9054 -0.8897 -0.8272 -0.7908 -0.7908 -0.6802 -0.6802 -0.5792 -0.5660 -0.5660 -0.5117 -0.4849 -0.4849 -0.2880 -0.2880 0.3316 0.3316 0.5312 0.5393 0.5393 0.5495 0.8704 0.8704 0.8994 0.9362 0.9362 0.9384 1.6955 1.6955 1.7831 1.7869 1.8458 1.8458 2.6143 2.6143 2.7532 2.7532 2.9300 2.9300 2.9356 2.9397 3.5902 3.5967 3.6054 3.6054 4.0142 4.0142 4.0321 4.0414 4.0414 4.0562 4.4665 4.4756 4.4756 4.4757 4.6312 4.6361 4.6361 4.6532 4.9631 4.9646 4.9646 4.9785 5.2135 5.2135 5.4116 5.4116 8.5452 8.5452 10.5309 10.5309 10.5352 10.5366 11.5150 11.5150 11.7737 11.7737 13.0343 13.0814 13.0954 13.0954 13.1722 13.1722 13.5154 13.5154 14.0167 14.0167 15.0626 15.0628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7284 ( 23222 PWs) bands (ev): -36.8932 -36.8932 -36.8931 -36.8931 -36.8931 -36.8931 -13.3742 -13.3742 -13.2133 -13.2133 -12.7874 -12.7874 -11.9922 -11.9900 -11.9900 -11.9889 -11.8327 -11.8313 -11.8313 -11.8299 -11.4433 -11.4432 -11.4429 -11.4429 -1.7641 -1.7641 -1.6382 -1.6382 -1.5219 -1.4342 -1.4342 -1.3841 -1.3841 -1.3646 -1.2902 -1.2183 -1.1260 -1.1260 -1.0472 -0.9436 -0.9436 -0.9176 -0.8552 -0.7641 -0.7299 -0.7299 -0.7018 -0.7018 -0.6293 -0.5753 -0.5753 -0.5101 -0.5101 -0.4567 -0.3647 -0.3647 0.4341 0.4341 0.6054 0.6176 0.6176 0.6265 0.8979 0.8979 1.2296 1.2296 1.3167 1.3167 1.3378 1.3623 1.6363 1.6363 1.6928 1.7044 1.9042 1.9042 1.9536 1.9536 2.7586 2.7586 2.7598 2.7653 3.4071 3.4323 3.4323 3.4485 3.6627 3.6925 3.6925 3.7172 4.1390 4.1559 4.1559 4.1571 4.2030 4.2030 4.3654 4.3696 4.3696 4.3893 4.8096 4.8096 4.8132 4.8229 5.3173 5.3173 5.4687 5.4687 9.6371 9.6371 11.0059 11.0059 11.0093 11.0110 11.7510 11.7510 12.0746 12.0746 12.4584 12.4584 13.2853 13.3815 13.3815 13.3973 13.7639 13.7639 14.0882 14.0882 14.7802 14.8408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0927 ( 23258 PWs) bands (ev): -36.8917 -36.8917 -36.8915 -36.8915 -36.8915 -36.8915 -13.2845 -13.2845 -13.1646 -13.1646 -12.7345 -12.7345 -11.9332 -11.9319 -11.9319 -11.9316 -11.7990 -11.7987 -11.7987 -11.7976 -11.4122 -11.4122 -11.4116 -11.4116 -1.8002 -1.8002 -1.5956 -1.5956 -1.5233 -1.4715 -1.4715 -1.4172 -1.3804 -1.3804 -1.2729 -1.2420 -1.0746 -1.0746 -1.0451 -0.9684 -0.9684 -0.9377 -0.8291 -0.8093 -0.8093 -0.8045 -0.6579 -0.6579 -0.6377 -0.6377 -0.4764 -0.4764 -0.4123 -0.3335 -0.1760 -0.1760 0.2922 0.2922 0.7647 0.7647 0.7963 0.8045 0.8221 0.8221 1.1433 1.1433 1.4371 1.4371 1.4634 1.4634 1.5241 1.5338 1.5553 1.5553 1.6964 1.6964 1.7308 1.7443 2.4916 2.4916 2.5015 2.5093 3.2162 3.2187 3.2187 3.2313 3.2876 3.3187 3.3187 3.3260 3.9471 3.9529 3.9535 3.9535 4.3147 4.3147 4.3193 4.3273 4.3706 4.3706 4.7860 4.7860 4.7916 4.7947 5.1846 5.1846 5.6601 5.6601 10.0585 10.0585 11.3535 11.3535 11.3579 11.3600 11.5557 11.5557 11.8595 11.8595 12.4283 12.4283 13.3408 13.3972 13.3972 13.4644 13.7077 13.7077 13.9714 14.0530 14.0530 14.1093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 23188 PWs) bands (ev): -36.8960 -36.8960 -36.8958 -36.8958 -36.8958 -36.8958 -13.4864 -13.4863 -13.3487 -13.3487 -12.8904 -12.8903 -12.1034 -12.1033 -12.0603 -12.0601 -11.9027 -11.9027 -11.8757 -11.8755 -11.5013 -11.5012 -11.4987 -11.4986 -1.9298 -1.9289 -1.7728 -1.7633 -1.6921 -1.6795 -1.4105 -1.4103 -1.3653 -1.3565 -1.2534 -1.2514 -1.0358 -1.0336 -0.9649 -0.9448 -0.9303 -0.9197 -0.8786 -0.8445 -0.7832 -0.7596 -0.6694 -0.6500 -0.5903 -0.5823 -0.5582 -0.5545 -0.5251 -0.5208 -0.2148 -0.1915 0.1165 0.1238 0.3087 0.3222 0.5522 0.5557 0.8713 0.8739 0.9467 0.9476 1.1058 1.1202 1.6258 1.6300 1.7556 1.7697 2.4346 2.4362 2.8107 2.8108 2.9042 2.9161 2.9958 3.0030 3.0284 3.0394 3.5841 3.5869 3.7413 3.7422 3.8498 3.8516 4.2838 4.2842 4.4168 4.4179 4.5031 4.5059 4.6831 4.6843 4.7708 4.7759 4.8100 4.8121 5.0081 5.0089 5.0151 5.0195 5.1241 5.1274 5.3472 5.3479 8.4622 8.4635 9.5157 9.5216 10.0203 10.0232 11.3339 11.3708 11.8843 11.9464 13.0914 13.1013 13.1558 13.2316 13.5856 13.6025 14.0510 14.0531 14.4182 14.4190 14.4899 14.5544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3642 ( 23189 PWs) bands (ev): -36.8951 -36.8951 -36.8950 -36.8950 -36.8950 -36.8950 -13.4438 -13.4436 -13.3173 -13.3172 -12.8603 -12.8602 -12.0693 -12.0680 -12.0327 -12.0314 -11.8856 -11.8845 -11.8626 -11.8617 -11.4840 -11.4839 -11.4817 -11.4816 -1.8294 -1.8128 -1.7054 -1.6591 -1.5844 -1.5396 -1.4905 -1.4637 -1.3959 -1.3360 -1.2998 -1.2299 -1.1887 -1.1196 -1.0114 -0.9882 -0.9345 -0.9178 -0.8631 -0.8106 -0.7740 -0.7524 -0.6967 -0.6762 -0.6464 -0.6051 -0.5779 -0.5400 -0.5110 -0.4859 -0.1636 -0.1299 0.1239 0.1490 0.3398 0.3455 0.6980 0.7080 0.9607 0.9849 1.0238 1.0396 1.1335 1.1407 1.6110 1.6223 1.6910 1.7087 1.9912 1.9983 2.5070 2.5163 2.5660 2.5800 2.7828 2.7862 3.0409 3.0454 3.6526 3.6554 3.7698 3.7758 3.9353 3.9373 4.0387 4.0550 4.2085 4.2221 4.3825 4.3878 4.5632 4.5725 4.6183 4.6225 4.6330 4.6377 4.8662 4.8680 4.9019 4.9078 5.1180 5.1213 5.3610 5.3620 9.0080 9.0095 9.9492 9.9537 10.3214 10.3264 11.7429 11.7726 12.2012 12.2481 12.9394 12.9603 13.2344 13.2734 13.3937 13.4439 13.4916 13.5191 14.0330 14.0446 14.4568 14.4780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.7284 ( 23222 PWs) bands (ev): -36.8932 -36.8932 -36.8931 -36.8931 -36.8931 -36.8931 -13.3459 -13.3458 -13.2455 -13.2453 -12.7912 -12.7912 -11.9922 -11.9904 -11.9699 -11.9682 -11.8442 -11.8426 -11.8303 -11.8289 -11.4448 -11.4447 -11.4431 -11.4431 -1.7511 -1.7272 -1.6487 -1.6300 -1.5343 -1.4783 -1.4214 -1.3956 -1.3593 -1.3402 -1.3130 -1.2371 -1.1488 -1.1070 -1.0573 -0.9669 -0.9288 -0.8971 -0.8279 -0.7953 -0.7666 -0.7361 -0.6976 -0.6816 -0.6546 -0.6076 -0.5938 -0.5125 -0.4951 -0.4690 -0.1656 -0.1361 0.1495 0.1758 0.4168 0.4296 0.7791 0.8059 1.0111 1.0189 1.2255 1.2559 1.2985 1.3215 1.3672 1.3925 1.4692 1.5009 1.6630 1.6751 1.9128 1.9170 2.0653 2.0786 2.6242 2.6325 2.9063 2.9097 3.4846 3.5050 3.5448 3.5499 3.7333 3.7477 3.7735 3.7949 4.0104 4.0176 4.1570 4.1662 4.2172 4.2275 4.2941 4.2993 4.3492 4.3529 4.6715 4.6794 4.9173 4.9212 5.2694 5.2745 5.3779 5.3813 10.0257 10.0277 10.7066 10.7110 10.9051 10.9110 11.8678 11.8739 12.0285 12.0333 12.3822 12.3842 13.1265 13.1523 13.3850 13.4273 13.8260 13.8462 14.3797 14.3957 14.7927 14.8378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 1.0927 ( 23233 PWs) bands (ev): -36.8917 -36.8917 -36.8915 -36.8915 -36.8915 -36.8915 -13.2655 -13.2655 -13.1863 -13.1863 -12.7345 -12.7345 -11.9319 -11.9310 -11.9202 -11.9194 -11.8074 -11.8067 -11.7996 -11.7989 -11.4131 -11.4130 -11.4120 -11.4120 -1.7654 -1.7508 -1.6208 -1.5935 -1.5213 -1.4865 -1.4500 -1.4184 -1.3818 -1.3576 -1.3382 -1.2737 -1.1002 -1.0474 -1.0155 -0.9732 -0.9042 -0.8850 -0.8697 -0.8551 -0.8122 -0.7852 -0.6940 -0.6692 -0.5906 -0.5744 -0.5049 -0.4756 -0.4285 -0.3768 -0.0327 -0.0220 0.3003 0.3212 0.5215 0.5453 0.6190 0.6505 0.7475 0.7758 0.9752 0.9894 1.4066 1.4139 1.4662 1.4716 1.5677 1.5812 1.7049 1.7238 1.7649 1.7858 1.9261 1.9342 2.3487 2.3620 2.6593 2.6691 3.2313 3.2386 3.2772 3.2901 3.3755 3.3915 3.4421 3.4534 3.8464 3.8498 4.0043 4.0103 4.1328 4.1383 4.1934 4.1986 4.3230 4.3243 4.6880 4.6902 5.0117 5.0143 5.2401 5.2404 5.5193 5.5197 10.3424 10.3440 10.9163 10.9174 11.3087 11.3115 11.8997 11.9047 12.0130 12.0171 12.3540 12.3575 13.1658 13.2076 13.3476 13.3804 13.5373 13.5614 13.9089 13.9702 14.0582 14.1088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 23184 PWs) bands (ev): -36.8959 -36.8959 -36.8958 -36.8958 -36.8958 -36.8958 -13.4453 -13.4453 -13.3929 -13.3928 -12.8967 -12.8966 -12.0959 -12.0953 -12.0362 -12.0360 -11.9279 -11.9272 -11.8721 -11.8717 -11.5011 -11.5002 -11.4998 -11.4995 -1.8598 -1.8476 -1.8422 -1.8366 -1.7202 -1.6940 -1.3988 -1.3664 -1.3582 -1.3433 -1.3120 -1.3080 -1.0662 -0.9849 -0.9735 -0.9674 -0.9590 -0.9354 -0.8082 -0.8000 -0.7780 -0.7538 -0.7502 -0.6729 -0.5894 -0.5675 -0.5559 -0.5541 -0.5474 -0.5385 -0.1595 -0.1432 0.1072 0.1086 0.1699 0.1928 0.7468 0.7743 0.8766 0.8941 0.8988 0.9420 1.2403 1.2586 1.5260 1.5309 1.6654 1.7091 2.6856 2.6868 2.7383 2.7397 2.8780 2.8787 3.0059 3.0117 3.1236 3.1308 3.1467 3.1564 3.8518 3.8579 3.9155 3.9207 4.2810 4.2861 4.3408 4.3446 4.6199 4.6285 4.6946 4.7033 4.7517 4.7567 4.8656 4.8763 4.9379 4.9445 5.0268 5.0294 5.1103 5.1123 5.2582 5.2625 9.0031 9.0039 9.2002 9.2051 9.5249 9.5265 12.0582 12.0654 12.2581 12.2601 12.3300 12.3748 13.5208 13.5679 13.7237 13.7245 13.8055 13.8665 14.1100 14.1102 14.4197 14.4199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3642 ( 23175 PWs) bands (ev): -36.8951 -36.8951 -36.8950 -36.8950 -36.8950 -36.8950 -13.4076 -13.4075 -13.3559 -13.3559 -12.8654 -12.8653 -12.0623 -12.0617 -12.0128 -12.0126 -11.9056 -11.9050 -11.8594 -11.8590 -11.4838 -11.4829 -11.4829 -11.4825 -1.7922 -1.7623 -1.7592 -1.6812 -1.6010 -1.5497 -1.4889 -1.4398 -1.4188 -1.3182 -1.3032 -1.2802 -1.1900 -1.0877 -1.0822 -0.9780 -0.9398 -0.9119 -0.8057 -0.7978 -0.7712 -0.7409 -0.7176 -0.6973 -0.6520 -0.6203 -0.5803 -0.5574 -0.5185 -0.5016 -0.0946 -0.0746 0.1197 0.1374 0.2146 0.2349 0.8538 0.8865 0.9024 0.9206 1.0093 1.0260 1.3086 1.3338 1.5258 1.5408 1.6090 1.6373 2.1230 2.1295 2.2881 2.3041 2.5097 2.5103 3.0289 3.0343 3.2196 3.2224 3.2277 3.2350 3.8560 3.8589 3.9884 3.9949 4.1092 4.1140 4.2810 4.2841 4.3418 4.3470 4.4458 4.4528 4.6443 4.6482 4.7051 4.7108 4.8435 4.8442 4.8748 4.8799 5.1253 5.1264 5.2846 5.2873 9.5571 9.5576 9.6619 9.6654 9.8702 9.8713 12.2622 12.2679 12.3670 12.3687 12.5822 12.6204 13.2584 13.2686 13.4522 13.4597 13.6193 13.6436 14.1884 14.1950 14.3361 14.3889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.7284 ( 23205 PWs) bands (ev): -36.8932 -36.8932 -36.8931 -36.8931 -36.8931 -36.8931 -13.3212 -13.3211 -13.2717 -13.2717 -12.7936 -12.7936 -11.9876 -11.9870 -11.9587 -11.9586 -11.8544 -11.8540 -11.8287 -11.8283 -11.4446 -11.4444 -11.4440 -11.4437 -1.7366 -1.6989 -1.6739 -1.6240 -1.5252 -1.5214 -1.4112 -1.4053 -1.3309 -1.3284 -1.3140 -1.2610 -1.1236 -1.1100 -1.0733 -0.9943 -0.9563 -0.8905 -0.7975 -0.7860 -0.7543 -0.7514 -0.6980 -0.6605 -0.6547 -0.6338 -0.6113 -0.5242 -0.4958 -0.4642 -0.0628 -0.0369 0.1221 0.1244 0.3148 0.3258 0.8992 0.9045 0.9960 0.9980 1.0615 1.0632 1.3455 1.3883 1.4331 1.4712 1.5130 1.5243 1.6323 1.6502 1.8877 1.9085 1.9296 1.9500 2.9168 2.9194 3.0689 3.0810 3.1876 3.1982 3.5724 3.5872 3.7913 3.8046 3.8239 3.8335 3.9123 3.9145 4.1366 4.1429 4.2161 4.2232 4.3471 4.3488 4.3554 4.3583 4.5656 4.5678 5.0646 5.0684 5.2404 5.2414 5.2814 5.2823 10.4323 10.4330 10.5693 10.5698 10.6247 10.6254 11.9401 11.9417 12.0119 12.0140 12.3382 12.3392 13.1067 13.1077 13.4645 13.4790 13.6984 13.7215 14.5988 14.6014 14.7797 14.8254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 1.0927 ( 23226 PWs) bands (ev): -36.8916 -36.8916 -36.8916 -36.8916 -36.8915 -36.8915 -13.2503 -13.2503 -13.2028 -13.2028 -12.7345 -12.7345 -11.9302 -11.9298 -11.9138 -11.9138 -11.8120 -11.8119 -11.8002 -11.7998 -11.4136 -11.4129 -11.4126 -11.4120 -1.7326 -1.6802 -1.6613 -1.6496 -1.4971 -1.4886 -1.4353 -1.4225 -1.3881 -1.3591 -1.3554 -1.2913 -1.0756 -1.0301 -0.9964 -0.9906 -0.9433 -0.9032 -0.8669 -0.8061 -0.7673 -0.7649 -0.7368 -0.7054 -0.6108 -0.5403 -0.5001 -0.4961 -0.4173 -0.3930 0.0912 0.0925 0.2915 0.3062 0.5164 0.5229 0.6126 0.6204 0.6578 0.6700 0.7558 0.7598 1.4918 1.5149 1.5250 1.5482 1.5817 1.6016 1.7088 1.7329 1.7621 1.7970 1.8214 1.8277 2.6406 2.6473 2.7268 2.7580 3.0778 3.0981 3.2951 3.3091 3.4792 3.4821 3.5081 3.5123 3.5954 3.6027 4.0550 4.0566 4.1094 4.1097 4.1572 4.1597 4.3275 4.3372 4.6313 4.6315 5.2320 5.2336 5.2538 5.2576 5.3421 5.3441 10.4300 10.4341 11.0305 11.0306 11.0932 11.0947 11.9990 12.0002 12.1147 12.1151 12.3096 12.3109 13.0125 13.0231 13.3273 13.3402 13.4484 13.4621 13.9201 13.9344 14.1374 14.1584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.9630 ev ! total energy = -657.58900677 Ry Harris-Foulkes estimate = -657.58900678 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -209.14911894 Ry hartree contribution = 175.87474915 Ry xc contribution = -156.82712794 Ry ewald contribution = -467.48750904 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file LiCdBO3.save init_run : 13.30s CPU 8.24s WALL ( 1 calls) electrons : 390.82s CPU 255.55s WALL ( 1 calls) Called by init_run: wfcinit : 10.43s CPU 6.33s WALL ( 1 calls) potinit : 0.44s CPU 0.34s WALL ( 1 calls) Called by electrons: c_bands : 295.48s CPU 204.44s WALL ( 15 calls) sum_band : 84.84s CPU 44.68s WALL ( 15 calls) v_of_rho : 0.85s CPU 0.45s WALL ( 16 calls) v_h : 0.05s CPU 0.02s WALL ( 16 calls) v_xc : 0.80s CPU 0.42s WALL ( 16 calls) newd : 8.81s CPU 5.50s WALL ( 16 calls) mix_rho : 0.67s CPU 0.35s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.57s CPU 0.82s WALL ( 372 calls) cegterg : 281.24s CPU 196.92s WALL ( 180 calls) Called by sum_band: sum_band:bec : 3.25s CPU 1.65s WALL ( 180 calls) addusdens : 7.34s CPU 4.97s WALL ( 15 calls) Called by *egterg: h_psi : 223.80s CPU 138.81s WALL ( 780 calls) s_psi : 9.27s CPU 9.04s WALL ( 780 calls) g_psi : 0.34s CPU 0.35s WALL ( 588 calls) cdiaghg : 22.25s CPU 22.71s WALL ( 768 calls) cegterg:over : 9.95s CPU 9.87s WALL ( 588 calls) cegterg:upda : 9.58s CPU 9.68s WALL ( 588 calls) cegterg:last : 3.22s CPU 3.22s WALL ( 180 calls) cdiaghg:chol : 1.26s CPU 1.40s WALL ( 768 calls) cdiaghg:inve : 0.96s CPU 1.01s WALL ( 768 calls) cdiaghg:para : 1.86s CPU 1.90s WALL ( 1536 calls) Called by h_psi: h_psi:vloc : 202.00s CPU 118.77s WALL ( 780 calls) h_psi:vnl : 20.40s CPU 19.01s WALL ( 780 calls) add_vuspsi : 9.54s CPU 9.07s WALL ( 780 calls) General routines calbec : 20.94s CPU 15.04s WALL ( 960 calls) fft : 1.55s CPU 0.79s WALL ( 480 calls) ffts : 0.29s CPU 0.16s WALL ( 124 calls) fftw : 239.32s CPU 134.90s WALL ( 297700 calls) interpolate : 0.70s CPU 0.36s WALL ( 124 calls) Parallel routines fft_scatter : 72.80s CPU 47.84s WALL ( 298304 calls) PWSCF : 6m51.17s CPU 4m34.04s WALL This run was terminated on: 14:59: 1 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=