Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12:46: 6 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 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 55 55 15 2395 2347 345 Max 57 56 16 2400 2369 350 Sum 4001 3969 1111 172553 169565 25011 bravais-lattice index = 14 lattice parameter (alat) = 12.9204 a.u. unit-cell volume = 1753.8519 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 12.920444 celldm(2)= 1.000000 celldm(3)= 0.871116 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.358744 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.358744 0.933436 0.000000 ) a(3) = ( 0.000000 0.000000 0.871116 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.384327 -0.000000 ) b(2) = ( 0.000000 1.071311 -0.000000 ) b(3) = ( 0.000000 0.000000 1.147952 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 0.4355581 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4355581 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion 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 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2869881), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5739762), wk = 0.0156250 k( 4) = ( 0.0000000 0.2678277 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2678277 0.2869881), wk = 0.0625000 k( 6) = ( 0.0000000 0.2678277 -0.5739762), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5356554 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5356554 0.2869881), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5356554 -0.5739762), wk = 0.0156250 k( 10) = ( 0.2500000 0.0960816 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0960816 0.2869881), wk = 0.0625000 k( 12) = ( 0.2500000 0.0960816 -0.5739762), wk = 0.0312500 k( 13) = ( 0.2500000 0.3639093 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.3639093 0.2869881), wk = 0.0625000 k( 15) = ( 0.2500000 0.3639093 -0.5739762), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4395738 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4395738 0.2869881), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4395738 -0.5739762), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1717461 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1717461 0.2869881), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1717461 -0.5739762), wk = 0.0312500 k( 22) = ( -0.5000000 -0.1921633 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.1921633 0.2869881), wk = 0.0312500 k( 24) = ( -0.5000000 -0.1921633 -0.5739762), wk = 0.0156250 k( 25) = ( -0.5000000 0.0756644 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.0756644 0.2869881), wk = 0.0625000 k( 27) = ( -0.5000000 0.0756644 -0.5739762), wk = 0.0312500 k( 28) = ( -0.5000000 -0.7278187 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.7278187 0.2869881), wk = 0.0312500 k( 30) = ( -0.5000000 -0.7278187 -0.5739762), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 172553 G-vectors FFT dimensions: ( 75, 75, 72) Smooth grid: 169565 G-vectors FFT dimensions: ( 75, 75, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 638, 96) NL pseudopotentials 1.77 Mb ( 319, 364) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2395) G-vector shells 0.01 Mb ( 1225) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.74 Mb ( 638, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.07 Mb ( 364, 2, 96) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 79.84291, renormalised to 80.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 120.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 23.6 secs total energy = -370.23802822 Ry Harris-Foulkes estimate = -373.99163492 Ry estimated scf accuracy < 4.70818625 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-03, avg # of iterations = 5.3 total cpu time spent up to now is 48.7 secs total energy = -369.22973549 Ry Harris-Foulkes estimate = -375.79613444 Ry estimated scf accuracy < 17.97828506 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-03, avg # of iterations = 5.4 total cpu time spent up to now is 70.9 secs total energy = -372.64242329 Ry Harris-Foulkes estimate = -372.83546484 Ry estimated scf accuracy < 0.57526702 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-04, avg # of iterations = 4.0 total cpu time spent up to now is 86.5 secs total energy = -372.64131270 Ry Harris-Foulkes estimate = -372.69008304 Ry estimated scf accuracy < 0.16522257 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 6.7 total cpu time spent up to now is 111.4 secs total energy = -372.69656280 Ry Harris-Foulkes estimate = -372.72492542 Ry estimated scf accuracy < 0.06128261 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-05, avg # of iterations = 6.5 total cpu time spent up to now is 134.3 secs total energy = -372.71070311 Ry Harris-Foulkes estimate = -372.71301128 Ry estimated scf accuracy < 0.00453471 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-06, avg # of iterations = 6.2 total cpu time spent up to now is 158.8 secs total energy = -372.71214244 Ry Harris-Foulkes estimate = -372.71291111 Ry estimated scf accuracy < 0.00212708 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 2.6 total cpu time spent up to now is 172.9 secs total energy = -372.71210330 Ry Harris-Foulkes estimate = -372.71230843 Ry estimated scf accuracy < 0.00040178 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-07, avg # of iterations = 6.0 total cpu time spent up to now is 197.5 secs total energy = -372.71251101 Ry Harris-Foulkes estimate = -372.71282343 Ry estimated scf accuracy < 0.00141718 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-07, avg # of iterations = 4.7 total cpu time spent up to now is 213.5 secs total energy = -372.71251464 Ry Harris-Foulkes estimate = -372.71256675 Ry estimated scf accuracy < 0.00042521 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-07, avg # of iterations = 4.6 total cpu time spent up to now is 230.1 secs total energy = -372.71253144 Ry Harris-Foulkes estimate = -372.71256157 Ry estimated scf accuracy < 0.00009299 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 5.0 total cpu time spent up to now is 249.8 secs total energy = -372.71256519 Ry Harris-Foulkes estimate = -372.71256629 Ry estimated scf accuracy < 0.00000834 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 4.8 total cpu time spent up to now is 267.9 secs total energy = -372.71256570 Ry Harris-Foulkes estimate = -372.71256721 Ry estimated scf accuracy < 0.00000787 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-09, avg # of iterations = 2.5 total cpu time spent up to now is 282.7 secs total energy = -372.71256556 Ry Harris-Foulkes estimate = -372.71256647 Ry estimated scf accuracy < 0.00000431 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-09, avg # of iterations = 2.6 total cpu time spent up to now is 296.8 secs total energy = -372.71256542 Ry Harris-Foulkes estimate = -372.71256581 Ry estimated scf accuracy < 0.00000176 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 4.7 total cpu time spent up to now is 315.9 secs total energy = -372.71256602 Ry Harris-Foulkes estimate = -372.71256606 Ry estimated scf accuracy < 0.00000010 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 4.5 total cpu time spent up to now is 340.2 secs total energy = -372.71256610 Ry Harris-Foulkes estimate = -372.71256611 Ry estimated scf accuracy < 0.00000010 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 1.0 total cpu time spent up to now is 353.1 secs total energy = -372.71256608 Ry Harris-Foulkes estimate = -372.71256610 Ry estimated scf accuracy < 0.00000007 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-11, avg # of iterations = 4.9 total cpu time spent up to now is 372.5 secs total energy = -372.71256611 Ry Harris-Foulkes estimate = -372.71256610 Ry estimated scf accuracy < 0.00000005 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 1.0 total cpu time spent up to now is 385.4 secs total energy = -372.71256609 Ry Harris-Foulkes estimate = -372.71256611 Ry estimated scf accuracy < 0.00000006 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 2.2 total cpu time spent up to now is 399.4 secs total energy = -372.71256609 Ry Harris-Foulkes estimate = -372.71256610 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-11, avg # of iterations = 3.7 total cpu time spent up to now is 414.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21239 PWs) bands (ev): -13.4593 -13.4593 -13.0693 -13.0693 -13.0202 -13.0202 -12.9911 -12.9911 -10.1030 -10.1030 -9.7652 -9.7652 -9.5025 -9.5025 -9.4918 -9.4918 -9.1506 -9.1506 -9.1504 -9.1504 -2.3339 -2.3339 -2.2564 -2.2564 -2.1803 -2.1803 -1.4873 -1.4873 -1.0801 -1.0801 -0.9377 -0.9377 -0.8770 -0.8770 -0.7267 -0.7267 -0.5515 -0.5515 -0.2039 -0.2039 -0.0538 -0.0538 0.1311 0.1311 3.1923 3.1923 3.3156 3.3156 3.4119 3.4119 3.8722 3.8722 3.9611 3.9611 3.9798 3.9798 4.1050 4.1050 4.6978 4.6978 4.7834 4.7834 4.8196 4.8196 4.8325 4.8325 4.8783 4.8783 5.0923 5.0923 5.4754 5.4754 5.5425 5.5425 5.6878 5.6878 5.7483 5.7483 5.7900 5.7900 10.1231 10.1231 10.4297 10.4297 10.4700 10.4701 10.7306 10.7306 10.8595 10.8595 10.9754 10.9754 11.3628 11.3628 11.8185 12.0196 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 0.0000 0.0000 0.0000 0.0000 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 0.2870 ( 21226 PWs) bands (ev): -13.3974 -13.3974 -13.0869 -13.0869 -13.0568 -13.0568 -13.0015 -13.0015 -10.0217 -10.0217 -9.7260 -9.7260 -9.5994 -9.5994 -9.5322 -9.5322 -9.1532 -9.1532 -9.1502 -9.1502 -2.3130 -2.3130 -2.2866 -2.2866 -2.1736 -2.1736 -1.6220 -1.6220 -1.2387 -1.2387 -1.0946 -1.0946 -0.8342 -0.8342 -0.3725 -0.3725 -0.2912 -0.2912 -0.2265 -0.2265 -0.0208 -0.0208 0.0866 0.0866 3.1068 3.1068 3.3963 3.3963 3.4838 3.4838 3.5437 3.5437 3.9981 3.9981 4.2223 4.2223 4.2872 4.2872 4.3781 4.3781 4.7027 4.7027 4.7310 4.7310 4.9749 4.9749 5.1132 5.1132 5.1729 5.1729 5.3450 5.3450 5.5014 5.5014 5.5359 5.5359 5.5766 5.5766 5.8356 5.8356 10.6240 10.6240 10.6757 10.6757 10.7397 10.7397 11.0126 11.0126 11.2012 11.2012 11.2169 11.2169 11.3467 11.3467 11.5643 11.5643 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5740 ( 21160 PWs) bands (ev): -13.2446 -13.2446 -13.2446 -13.2446 -13.0280 -13.0280 -13.0280 -13.0280 -9.8184 -9.8184 -9.8184 -9.8184 -9.6287 -9.6287 -9.6287 -9.6287 -9.1536 -9.1536 -9.1536 -9.1536 -2.3615 -2.3615 -2.3615 -2.3615 -1.9015 -1.9015 -1.9015 -1.9015 -1.2490 -1.2490 -1.2490 -1.2490 -0.4733 -0.4733 -0.4733 -0.4733 -0.2312 -0.2312 -0.2312 -0.2312 0.1055 0.1055 0.1055 0.1055 3.1025 3.1025 3.1025 3.1025 3.7305 3.7305 3.7305 3.7305 4.1653 4.1653 4.1653 4.1653 4.3879 4.3879 4.3879 4.3879 4.4739 4.4739 4.4739 4.4739 4.9937 4.9937 4.9937 4.9937 5.2877 5.2877 5.2877 5.2877 5.3794 5.3794 5.3794 5.3794 5.8222 5.8222 5.8222 5.8222 10.8935 10.8935 10.8935 10.8935 11.2289 11.2289 11.2289 11.2289 11.3485 11.3485 11.3485 11.3485 11.7296 11.7296 11.7296 11.7296 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 0.0000 0.0000 0.0000 0.0000 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 0.2678-0.0000 ( 21176 PWs) bands (ev): -13.4179 -13.4179 -13.1449 -13.1449 -13.0297 -13.0297 -12.9472 -12.9472 -10.1328 -10.1328 -9.7687 -9.7687 -9.4988 -9.4988 -9.4684 -9.4684 -9.1562 -9.1562 -9.1420 -9.1420 -2.3297 -2.3297 -2.2898 -2.2898 -2.0866 -2.0866 -1.5560 -1.5560 -1.0978 -1.0978 -0.9852 -0.9852 -0.8825 -0.8825 -0.7327 -0.7327 -0.3679 -0.3679 -0.2038 -0.2038 -0.0357 -0.0357 0.1252 0.1252 3.2137 3.2137 3.2873 3.2873 3.3664 3.3664 3.7436 3.7436 3.8679 3.8679 3.9161 3.9161 4.0990 4.0990 4.6813 4.6813 4.7370 4.7370 4.8010 4.8010 4.8290 4.8290 5.0510 5.0510 5.1167 5.1167 5.4942 5.4942 5.5125 5.5125 5.6499 5.6499 5.7340 5.7340 5.8014 5.8014 10.0856 10.0856 10.4346 10.4346 10.7403 10.7403 10.8647 10.8647 10.9774 10.9774 11.1459 11.1459 11.3323 11.3323 11.6508 11.6508 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 0.0000 0.0000 0.0000 0.0000 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 0.2678 0.2870 ( 21205 PWs) bands (ev): -13.3619 -13.3619 -13.1277 -13.1277 -13.0729 -13.0729 -12.9795 -12.9795 -10.0482 -10.0482 -9.7254 -9.7254 -9.6022 -9.6022 -9.5120 -9.5120 -9.1547 -9.1547 -9.1462 -9.1462 -2.3312 -2.3312 -2.2465 -2.2465 -2.1260 -2.1260 -1.7007 -1.7007 -1.1730 -1.1730 -0.9984 -0.9984 -0.8471 -0.8471 -0.5381 -0.5381 -0.3008 -0.3008 -0.1410 -0.1410 -0.0469 -0.0469 0.1079 0.1079 3.1400 3.1400 3.4397 3.4397 3.4737 3.4737 3.5437 3.5437 3.8723 3.8723 4.1706 4.1706 4.2684 4.2684 4.3468 4.3468 4.6340 4.6340 4.7562 4.7562 5.0064 5.0064 5.1446 5.1446 5.2028 5.2028 5.3523 5.3523 5.5087 5.5087 5.5305 5.5305 5.5571 5.5571 5.8267 5.8267 10.3851 10.3851 10.7044 10.7044 10.9494 10.9494 11.0138 11.0138 11.0926 11.0926 11.1860 11.1860 11.4484 11.4484 11.7230 11.7230 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 0.0000 0.0000 0.0000 0.0000 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 0.2678-0.5740 ( 21210 PWs) bands (ev): -13.2264 -13.2264 -13.2264 -13.2264 -13.0458 -13.0458 -13.0458 -13.0458 -9.8353 -9.8353 -9.8341 -9.8341 -9.6186 -9.6186 -9.6170 -9.6170 -9.1528 -9.1528 -9.1524 -9.1524 -2.3271 -2.3271 -2.2918 -2.2918 -1.9670 -1.9670 -1.9398 -1.9398 -1.1885 -1.1885 -1.1199 -1.1199 -0.5773 -0.5773 -0.4987 -0.4987 -0.2428 -0.2428 -0.1798 -0.1798 -0.0011 -0.0011 0.0852 0.0852 3.1845 3.1845 3.1991 3.1991 3.6946 3.6946 3.6962 3.6962 4.1765 4.1765 4.1859 4.1859 4.3118 4.3118 4.3331 4.3331 4.4731 4.4731 4.4900 4.4900 4.9597 4.9597 4.9705 4.9705 5.2937 5.2937 5.2939 5.2939 5.4489 5.4489 5.4550 5.4550 5.7570 5.7570 5.7655 5.7655 10.8876 10.8876 10.8898 10.8898 10.9797 10.9797 10.9880 10.9880 11.3810 11.3811 11.3854 11.3854 11.5750 11.5750 11.5904 11.5904 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5357 0.0000 ( 21172 PWs) bands (ev): -13.3474 -13.3474 -13.2356 -13.2356 -13.0292 -13.0292 -12.9274 -12.9274 -10.1606 -10.1606 -9.7722 -9.7722 -9.4951 -9.4951 -9.4472 -9.4472 -9.1572 -9.1572 -9.1383 -9.1383 -2.3235 -2.3235 -2.3054 -2.3054 -1.9893 -1.9893 -1.6357 -1.6357 -1.1227 -1.1227 -1.0758 -1.0758 -0.8610 -0.8610 -0.6294 -0.6294 -0.2572 -0.2572 -0.2373 -0.2373 0.0378 0.0378 0.0643 0.0643 3.2380 3.2380 3.2916 3.2916 3.3254 3.3254 3.6407 3.6407 3.7474 3.7474 3.9330 3.9330 3.9851 3.9851 4.6441 4.6441 4.6613 4.6613 4.8787 4.8787 4.9035 4.9035 5.0956 5.0956 5.1976 5.1976 5.3847 5.3847 5.6049 5.6049 5.6545 5.6545 5.7116 5.7116 5.7452 5.7452 9.9341 9.9341 10.3931 10.3931 10.7903 10.7903 10.8861 10.8861 11.4177 11.4177 11.4788 11.4788 11.5433 11.5433 11.6918 11.6918 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5357 0.2870 ( 21194 PWs) bands (ev): -13.3039 -13.3039 -13.1985 -13.1985 -13.0687 -13.0687 -12.9705 -12.9705 -10.0730 -10.0730 -9.7247 -9.7247 -9.6053 -9.6053 -9.4935 -9.4935 -9.1547 -9.1547 -9.1437 -9.1437 -2.3198 -2.3198 -2.2451 -2.2451 -2.0495 -2.0495 -1.7790 -1.7790 -1.0962 -1.0962 -0.9735 -0.9735 -0.8065 -0.8065 -0.6112 -0.6112 -0.3130 -0.3130 -0.2414 -0.2414 -0.0179 -0.0179 0.1494 0.1494 3.2514 3.2514 3.3936 3.3936 3.5013 3.5013 3.5759 3.5759 3.7029 3.7029 4.1602 4.1602 4.2080 4.2080 4.3087 4.3087 4.5899 4.5899 4.7755 4.7755 5.0503 5.0503 5.1900 5.1900 5.2268 5.2268 5.2913 5.2913 5.4743 5.4743 5.5383 5.5383 5.6916 5.6916 5.7319 5.7319 10.2358 10.2358 10.5160 10.5160 10.8424 10.8424 10.9625 10.9625 11.2303 11.2303 11.4682 11.4682 11.5025 11.5025 11.5814 11.5814 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5357-0.5740 ( 21216 PWs) bands (ev): -13.2037 -13.2037 -13.2037 -13.2037 -13.0681 -13.0681 -13.0681 -13.0681 -9.8499 -9.8499 -9.8499 -9.8499 -9.6080 -9.6080 -9.6080 -9.6080 -9.1515 -9.1515 -9.1515 -9.1515 -2.2376 -2.2376 -2.2376 -2.2376 -2.0188 -2.0188 -2.0188 -2.0188 -1.0528 -1.0528 -1.0528 -1.0528 -0.6137 -0.6137 -0.6137 -0.6137 -0.1930 -0.1930 -0.1930 -0.1930 -0.0234 -0.0234 -0.0234 -0.0234 3.2985 3.2985 3.2985 3.2985 3.6523 3.6523 3.6523 3.6523 4.2054 4.2054 4.2054 4.2054 4.2556 4.2556 4.2556 4.2556 4.4858 4.4858 4.4858 4.4858 4.9417 4.9417 4.9417 4.9417 5.2900 5.2900 5.2900 5.2900 5.5887 5.5887 5.5887 5.5887 5.6320 5.6320 5.6320 5.6320 10.7218 10.7218 10.7218 10.7218 10.9692 10.9692 10.9692 10.9692 11.2324 11.2324 11.2324 11.2324 11.4023 11.4023 11.4023 11.4023 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 0.0000 0.0000 0.0000 0.0000 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 0.0961-0.0000 ( 21176 PWs) bands (ev): -13.4179 -13.4179 -13.1449 -13.1449 -13.0297 -13.0297 -12.9472 -12.9472 -10.1328 -10.1328 -9.7687 -9.7687 -9.4988 -9.4988 -9.4684 -9.4684 -9.1562 -9.1562 -9.1420 -9.1420 -2.3297 -2.3297 -2.2898 -2.2898 -2.0866 -2.0866 -1.5560 -1.5560 -1.0978 -1.0978 -0.9852 -0.9852 -0.8825 -0.8825 -0.7327 -0.7327 -0.3679 -0.3679 -0.2038 -0.2038 -0.0357 -0.0357 0.1252 0.1252 3.2137 3.2137 3.2873 3.2873 3.3664 3.3664 3.7436 3.7436 3.8679 3.8679 3.9161 3.9161 4.0990 4.0990 4.6813 4.6813 4.7370 4.7370 4.8010 4.8010 4.8290 4.8290 5.0510 5.0510 5.1167 5.1167 5.4942 5.4942 5.5125 5.5125 5.6499 5.6499 5.7340 5.7340 5.8014 5.8014 10.0856 10.0856 10.4346 10.4346 10.7403 10.7403 10.8647 10.8647 10.9774 10.9774 11.1459 11.1459 11.3323 11.3323 11.6508 11.6508 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 0.0000 0.0000 0.0000 0.0000 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 0.0961 0.2870 ( 21205 PWs) bands (ev): -13.3619 -13.3619 -13.1277 -13.1277 -13.0729 -13.0729 -12.9795 -12.9795 -10.0482 -10.0482 -9.7254 -9.7254 -9.6022 -9.6022 -9.5120 -9.5120 -9.1547 -9.1547 -9.1462 -9.1462 -2.3312 -2.3312 -2.2465 -2.2465 -2.1260 -2.1260 -1.7007 -1.7007 -1.1730 -1.1730 -0.9984 -0.9984 -0.8471 -0.8471 -0.5381 -0.5381 -0.3008 -0.3008 -0.1410 -0.1410 -0.0469 -0.0469 0.1079 0.1079 3.1400 3.1400 3.4397 3.4397 3.4737 3.4737 3.5437 3.5437 3.8723 3.8723 4.1706 4.1706 4.2684 4.2684 4.3468 4.3468 4.6340 4.6340 4.7562 4.7562 5.0064 5.0064 5.1446 5.1446 5.2028 5.2028 5.3523 5.3523 5.5087 5.5087 5.5305 5.5305 5.5571 5.5571 5.8267 5.8267 10.3851 10.3851 10.7044 10.7044 10.9494 10.9494 11.0138 11.0138 11.0926 11.0926 11.1860 11.1860 11.4484 11.4484 11.7229 11.7230 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 0.0000 0.0000 0.0000 0.0000 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 0.0961-0.5740 ( 21210 PWs) bands (ev): -13.2264 -13.2264 -13.2264 -13.2264 -13.0458 -13.0458 -13.0458 -13.0458 -9.8353 -9.8353 -9.8341 -9.8341 -9.6186 -9.6186 -9.6170 -9.6170 -9.1528 -9.1528 -9.1524 -9.1524 -2.3271 -2.3271 -2.2918 -2.2918 -1.9670 -1.9670 -1.9398 -1.9398 -1.1885 -1.1885 -1.1199 -1.1199 -0.5773 -0.5773 -0.4987 -0.4987 -0.2428 -0.2428 -0.1798 -0.1798 -0.0011 -0.0011 0.0852 0.0852 3.1845 3.1845 3.1991 3.1991 3.6946 3.6946 3.6962 3.6962 4.1765 4.1765 4.1859 4.1859 4.3118 4.3118 4.3331 4.3331 4.4731 4.4731 4.4900 4.4900 4.9597 4.9597 4.9705 4.9705 5.2937 5.2937 5.2939 5.2939 5.4489 5.4489 5.4550 5.4550 5.7570 5.7570 5.7655 5.7655 10.8876 10.8876 10.8898 10.8898 10.9797 10.9797 10.9880 10.9880 11.3810 11.3811 11.3854 11.3854 11.5750 11.5750 11.5904 11.5904 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 0.0000 0.0000 0.0000 0.0000 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 0.3639-0.0000 ( 21191 PWs) bands (ev): -13.3583 -13.3583 -13.2116 -13.2116 -13.0529 -13.0529 -12.9165 -12.9165 -10.1645 -10.1645 -9.7722 -9.7722 -9.4951 -9.4951 -9.4409 -9.4409 -9.1597 -9.1597 -9.1382 -9.1382 -2.3556 -2.3556 -2.2816 -2.2816 -2.0017 -2.0017 -1.6171 -1.6171 -1.1207 -1.1207 -1.1160 -1.1160 -0.8643 -0.8643 -0.5843 -0.5843 -0.3100 -0.3100 -0.1483 -0.1483 -0.0304 -0.0304 0.1378 0.1378 3.1402 3.1402 3.2172 3.2172 3.3364 3.3364 3.5689 3.5689 3.7715 3.7715 3.8329 3.8329 4.1769 4.1769 4.6844 4.6844 4.7650 4.7650 4.8437 4.8437 4.8599 4.8599 5.1057 5.1057 5.1715 5.1715 5.4057 5.4057 5.6155 5.6155 5.6339 5.6339 5.7304 5.7304 5.7814 5.7814 9.7584 9.7584 10.2376 10.2376 11.0253 11.0253 11.1340 11.1340 11.2635 11.2635 11.3102 11.3102 11.5188 11.5188 11.7216 11.7216 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 0.0000 0.0000 0.0000 0.0000 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 0.3639 0.2870 ( 21208 PWs) bands (ev): -13.3133 -13.3133 -13.1698 -13.1698 -13.0970 -13.0970 -12.9612 -12.9612 -10.0762 -10.0762 -9.7243 -9.7243 -9.6056 -9.6056 -9.4895 -9.4895 -9.1559 -9.1559 -9.1436 -9.1436 -2.3373 -2.3373 -2.2304 -2.2304 -2.0503 -2.0503 -1.7818 -1.7818 -1.1173 -1.1173 -0.9405 -0.9405 -0.8466 -0.8466 -0.5816 -0.5816 -0.3095 -0.3095 -0.2432 -0.2432 -0.0138 -0.0138 0.1775 0.1775 3.1241 3.1241 3.4316 3.4316 3.4557 3.4557 3.5690 3.5690 3.7309 3.7309 4.0864 4.0864 4.3156 4.3156 4.3784 4.3784 4.5856 4.5856 4.7629 4.7629 5.0760 5.0760 5.1763 5.1763 5.2070 5.2070 5.3389 5.3389 5.4314 5.4314 5.5203 5.5203 5.6639 5.6639 5.7902 5.7902 10.0380 10.0380 10.4152 10.4152 11.0254 11.0254 11.1742 11.1742 11.2630 11.2630 11.3021 11.3021 11.3595 11.3595 11.4987 11.4987 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 0.0000 0.0000 0.0000 0.0000 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 0.3639-0.5740 ( 21216 PWs) bands (ev): -13.2048 -13.2048 -13.2048 -13.2048 -13.0669 -13.0669 -13.0669 -13.0669 -9.8517 -9.8517 -9.8517 -9.8517 -9.6064 -9.6064 -9.6064 -9.6064 -9.1515 -9.1515 -9.1515 -9.1515 -2.2341 -2.2341 -2.2341 -2.2341 -2.0223 -2.0223 -2.0223 -2.0223 -1.0547 -1.0547 -1.0547 -1.0547 -0.6168 -0.6168 -0.6168 -0.6168 -0.2149 -0.2149 -0.2149 -0.2149 0.0099 0.0099 0.0099 0.0099 3.2701 3.2701 3.2701 3.2701 3.7092 3.7092 3.7092 3.7092 4.1164 4.1164 4.1164 4.1164 4.3171 4.3171 4.3171 4.3171 4.4643 4.4643 4.4643 4.4643 4.9342 4.9342 4.9342 4.9342 5.2859 5.2859 5.2859 5.2859 5.5437 5.5437 5.5437 5.5437 5.7040 5.7040 5.7040 5.7040 10.4882 10.4882 10.4882 10.4882 10.9389 10.9389 10.9389 10.9389 11.3965 11.3965 11.3965 11.3965 11.4547 11.4547 11.4547 11.4547 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4396 0.0000 ( 21151 PWs) bands (ev): -13.3303 -13.3303 -13.2274 -13.2274 -13.0771 -13.0771 -12.9023 -12.9023 -10.1888 -10.1888 -9.7758 -9.7758 -9.4914 -9.4914 -9.4205 -9.4205 -9.1561 -9.1561 -9.1421 -9.1421 -2.3571 -2.3571 -2.2055 -2.2055 -1.9477 -1.9477 -1.7277 -1.7277 -1.1582 -1.1582 -1.0406 -1.0406 -0.7428 -0.7428 -0.5726 -0.5726 -0.4164 -0.4164 -0.2756 -0.2756 -0.1233 -0.1233 0.2460 0.2460 3.1717 3.1717 3.2237 3.2237 3.3067 3.3067 3.5638 3.5638 3.8194 3.8194 3.9667 3.9667 4.1001 4.1001 4.6162 4.6162 4.6911 4.6911 4.8353 4.8353 4.8720 4.8720 5.0648 5.0648 5.2255 5.2255 5.4756 5.4756 5.5239 5.5239 5.6179 5.6179 5.7386 5.7386 5.8060 5.8060 9.7549 9.7549 10.3994 10.3994 11.0013 11.0013 11.1928 11.1928 11.3277 11.3277 11.5194 11.5194 11.5859 11.5859 11.6566 11.6567 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4396 0.2870 ( 21187 PWs) bands (ev): -13.2839 -13.2839 -13.1949 -13.1949 -13.1021 -13.1021 -12.9596 -12.9596 -10.0956 -10.0956 -9.7232 -9.7232 -9.6043 -9.6043 -9.4710 -9.4710 -9.1558 -9.1558 -9.1478 -9.1478 -2.3092 -2.3092 -2.2239 -2.2239 -2.0353 -2.0353 -1.8601 -1.8601 -1.1099 -1.1099 -0.9285 -0.9285 -0.7555 -0.7555 -0.5664 -0.5664 -0.3553 -0.3553 -0.2532 -0.2532 -0.0237 -0.0237 0.1541 0.1541 3.2236 3.2236 3.4303 3.4303 3.4770 3.4770 3.5719 3.5719 3.7385 3.7385 4.0630 4.0630 4.2406 4.2406 4.4240 4.4240 4.5934 4.5934 4.7619 4.7619 4.9944 4.9944 5.1386 5.1386 5.2292 5.2292 5.2869 5.2869 5.4510 5.4510 5.5282 5.5282 5.5679 5.5679 5.7954 5.7954 10.0479 10.0479 10.4336 10.4336 11.0347 11.0347 11.1689 11.1689 11.3074 11.3074 11.3459 11.3459 11.4205 11.4205 11.5977 11.5977 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4396-0.5740 ( 21206 PWs) bands (ev): -13.1888 -13.1888 -13.1888 -13.1888 -13.0831 -13.0831 -13.0831 -13.0831 -9.8605 -9.8605 -9.8596 -9.8596 -9.5958 -9.5958 -9.5944 -9.5944 -9.1553 -9.1553 -9.1550 -9.1550 -2.2572 -2.2572 -2.2064 -2.2064 -2.0786 -2.0786 -2.0384 -2.0384 -1.0778 -1.0778 -0.9651 -0.9651 -0.6708 -0.6708 -0.5083 -0.5083 -0.2508 -0.2508 -0.2277 -0.2277 0.0161 0.0161 0.0587 0.0587 3.3502 3.3502 3.3725 3.3725 3.6656 3.6656 3.6775 3.6775 4.1225 4.1225 4.1359 4.1359 4.3216 4.3216 4.3355 4.3355 4.4475 4.4475 4.4632 4.4632 4.8555 4.8555 4.8717 4.8717 5.3079 5.3079 5.3112 5.3112 5.4443 5.4443 5.4494 5.4494 5.6400 5.6400 5.6491 5.6491 10.4585 10.4585 10.4622 10.4622 10.8367 10.8367 10.8376 10.8376 11.4869 11.4869 11.4890 11.4890 11.6635 11.6635 11.6650 11.6650 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1717-0.0000 ( 21188 PWs) bands (ev): -13.4043 -13.4043 -13.1246 -13.1246 -13.0872 -13.0872 -12.9216 -12.9216 -10.1592 -10.1592 -9.7725 -9.7725 -9.4950 -9.4950 -9.4456 -9.4456 -9.1529 -9.1529 -9.1460 -9.1460 -2.3481 -2.3481 -2.1349 -2.1349 -2.1267 -2.1267 -1.6381 -1.6381 -1.1326 -1.1326 -0.8444 -0.8444 -0.7642 -0.7642 -0.7133 -0.7133 -0.6066 -0.6066 -0.2535 -0.2535 -0.1127 -0.1127 0.2030 0.2030 3.2632 3.2632 3.2809 3.2809 3.3354 3.3354 3.7133 3.7133 3.9560 3.9560 4.0173 4.0173 4.0959 4.0959 4.5903 4.5903 4.6981 4.6981 4.7462 4.7462 4.7748 4.7748 5.0842 5.0842 5.1620 5.1620 5.4064 5.4064 5.5292 5.5292 5.6669 5.6669 5.7438 5.7438 5.8167 5.8167 10.0104 10.0104 10.6239 10.6239 10.7156 10.7156 10.9793 10.9793 11.1006 11.1006 11.2163 11.2163 11.4931 11.4931 11.5760 11.5760 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1717 0.2870 ( 21191 PWs) bands (ev): -13.3475 -13.3475 -13.1134 -13.1134 -13.1069 -13.1069 -12.9734 -12.9734 -10.0694 -10.0694 -9.7243 -9.7243 -9.6008 -9.6008 -9.4917 -9.4917 -9.1545 -9.1545 -9.1507 -9.1507 -2.2976 -2.2976 -2.2096 -2.2096 -2.1712 -2.1712 -1.7614 -1.7614 -1.1606 -1.1606 -0.9768 -0.9768 -0.7720 -0.7720 -0.4974 -0.4974 -0.3494 -0.3494 -0.1599 -0.1599 -0.0777 -0.0777 0.0987 0.0987 3.2291 3.2291 3.4456 3.4456 3.5086 3.5086 3.5445 3.5445 3.8964 3.8964 4.0911 4.0911 4.2365 4.2365 4.4288 4.4288 4.5950 4.5950 4.7789 4.7789 4.9392 4.9392 5.0919 5.0919 5.2157 5.2157 5.2594 5.2594 5.4433 5.4433 5.5397 5.5397 5.5947 5.5947 5.8073 5.8073 10.3493 10.3493 10.6417 10.6417 11.0872 11.0872 11.1190 11.1190 11.2125 11.2125 11.3022 11.3022 11.3477 11.3477 11.4702 11.4702 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1717-0.5740 ( 21184 PWs) bands (ev): -13.2149 -13.2149 -13.2149 -13.2149 -13.0575 -13.0575 -13.0575 -13.0575 -9.8453 -9.8453 -9.8432 -9.8432 -9.6068 -9.6068 -9.6038 -9.6038 -9.1566 -9.1566 -9.1559 -9.1559 -2.3438 -2.3438 -2.2851 -2.2851 -2.0010 -2.0010 -1.9661 -1.9661 -1.1959 -1.1959 -1.0321 -1.0321 -0.6423 -0.6423 -0.4072 -0.4072 -0.2234 -0.2234 -0.2202 -0.2202 0.0096 0.0096 0.1184 0.1184 3.2561 3.2561 3.2931 3.2931 3.6508 3.6508 3.6656 3.6656 4.1843 4.1843 4.2249 4.2249 4.3199 4.3199 4.3225 4.3225 4.4856 4.4856 4.5010 4.5010 4.8848 4.8848 4.9166 4.9166 5.2729 5.2729 5.2773 5.2773 5.3643 5.3643 5.3717 5.3717 5.7090 5.7090 5.7231 5.7231 10.6975 10.6975 10.7049 10.7049 11.0036 11.0036 11.0059 11.0059 11.3311 11.3311 11.3402 11.3402 11.7957 11.7958 11.7978 11.7978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1922 0.0000 ( 21172 PWs) bands (ev): -13.3474 -13.3474 -13.2356 -13.2356 -13.0292 -13.0292 -12.9274 -12.9274 -10.1606 -10.1606 -9.7722 -9.7722 -9.4951 -9.4951 -9.4472 -9.4472 -9.1572 -9.1572 -9.1383 -9.1383 -2.3235 -2.3235 -2.3054 -2.3054 -1.9893 -1.9893 -1.6357 -1.6357 -1.1227 -1.1227 -1.0758 -1.0758 -0.8610 -0.8610 -0.6294 -0.6294 -0.2572 -0.2572 -0.2373 -0.2373 0.0378 0.0378 0.0643 0.0643 3.2380 3.2380 3.2916 3.2916 3.3254 3.3254 3.6407 3.6407 3.7474 3.7474 3.9330 3.9330 3.9851 3.9851 4.6441 4.6441 4.6613 4.6613 4.8787 4.8787 4.9035 4.9035 5.0956 5.0956 5.1976 5.1976 5.3847 5.3847 5.6049 5.6049 5.6545 5.6545 5.7116 5.7116 5.7452 5.7452 9.9341 9.9341 10.3931 10.3931 10.7903 10.7903 10.8861 10.8861 11.4177 11.4177 11.4788 11.4788 11.5433 11.5433 11.6918 11.6918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1922 0.2870 ( 21194 PWs) bands (ev): -13.3039 -13.3039 -13.1985 -13.1985 -13.0687 -13.0687 -12.9705 -12.9705 -10.0730 -10.0730 -9.7247 -9.7247 -9.6053 -9.6053 -9.4935 -9.4935 -9.1547 -9.1547 -9.1437 -9.1437 -2.3198 -2.3198 -2.2451 -2.2451 -2.0495 -2.0495 -1.7790 -1.7790 -1.0962 -1.0962 -0.9735 -0.9735 -0.8065 -0.8065 -0.6112 -0.6112 -0.3130 -0.3130 -0.2414 -0.2414 -0.0179 -0.0179 0.1494 0.1494 3.2514 3.2514 3.3936 3.3936 3.5013 3.5013 3.5759 3.5759 3.7030 3.7030 4.1602 4.1602 4.2080 4.2080 4.3087 4.3087 4.5899 4.5899 4.7755 4.7755 5.0503 5.0503 5.1900 5.1900 5.2268 5.2268 5.2913 5.2913 5.4743 5.4743 5.5383 5.5383 5.6916 5.6916 5.7319 5.7319 10.2358 10.2358 10.5160 10.5160 10.8424 10.8424 10.9625 10.9625 11.2303 11.2303 11.4682 11.4683 11.5025 11.5025 11.5814 11.5814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1922-0.5740 ( 21216 PWs) bands (ev): -13.2037 -13.2037 -13.2037 -13.2037 -13.0681 -13.0681 -13.0681 -13.0681 -9.8499 -9.8499 -9.8499 -9.8499 -9.6080 -9.6080 -9.6080 -9.6080 -9.1515 -9.1515 -9.1515 -9.1515 -2.2376 -2.2376 -2.2376 -2.2376 -2.0188 -2.0188 -2.0188 -2.0188 -1.0528 -1.0528 -1.0528 -1.0528 -0.6137 -0.6137 -0.6137 -0.6137 -0.1930 -0.1930 -0.1930 -0.1930 -0.0234 -0.0234 -0.0234 -0.0234 3.2985 3.2985 3.2985 3.2985 3.6523 3.6523 3.6523 3.6523 4.2054 4.2054 4.2054 4.2054 4.2556 4.2556 4.2556 4.2556 4.4858 4.4858 4.4858 4.4858 4.9417 4.9417 4.9417 4.9417 5.2900 5.2900 5.2900 5.2900 5.5887 5.5887 5.5887 5.5887 5.6320 5.6320 5.6320 5.6320 10.7218 10.7218 10.7218 10.7218 10.9692 10.9692 10.9692 10.9692 11.2324 11.2324 11.2324 11.2324 11.4023 11.4023 11.4023 11.4023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0757 0.0000 ( 21151 PWs) bands (ev): -13.3303 -13.3303 -13.2274 -13.2274 -13.0771 -13.0771 -12.9023 -12.9023 -10.1888 -10.1888 -9.7758 -9.7758 -9.4914 -9.4914 -9.4205 -9.4205 -9.1561 -9.1561 -9.1421 -9.1421 -2.3571 -2.3571 -2.2055 -2.2055 -1.9477 -1.9477 -1.7277 -1.7277 -1.1582 -1.1582 -1.0406 -1.0406 -0.7428 -0.7428 -0.5726 -0.5726 -0.4164 -0.4164 -0.2756 -0.2756 -0.1233 -0.1233 0.2460 0.2460 3.1717 3.1717 3.2237 3.2237 3.3067 3.3067 3.5638 3.5638 3.8194 3.8194 3.9667 3.9667 4.1001 4.1001 4.6162 4.6162 4.6911 4.6911 4.8353 4.8353 4.8720 4.8720 5.0648 5.0648 5.2255 5.2255 5.4756 5.4756 5.5239 5.5239 5.6179 5.6179 5.7386 5.7386 5.8060 5.8060 9.7549 9.7549 10.3994 10.3994 11.0013 11.0013 11.1928 11.1928 11.3277 11.3277 11.5194 11.5194 11.5860 11.5860 11.6578 11.6578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0757 0.2870 ( 21187 PWs) bands (ev): -13.2839 -13.2839 -13.1949 -13.1949 -13.1021 -13.1021 -12.9596 -12.9596 -10.0956 -10.0956 -9.7232 -9.7232 -9.6043 -9.6043 -9.4710 -9.4710 -9.1558 -9.1558 -9.1478 -9.1478 -2.3092 -2.3092 -2.2239 -2.2239 -2.0353 -2.0353 -1.8601 -1.8601 -1.1099 -1.1099 -0.9285 -0.9285 -0.7555 -0.7555 -0.5664 -0.5664 -0.3553 -0.3553 -0.2532 -0.2532 -0.0237 -0.0237 0.1541 0.1541 3.2236 3.2236 3.4303 3.4303 3.4770 3.4770 3.5719 3.5719 3.7385 3.7385 4.0630 4.0630 4.2406 4.2406 4.4240 4.4240 4.5934 4.5934 4.7619 4.7619 4.9944 4.9944 5.1386 5.1386 5.2292 5.2292 5.2869 5.2869 5.4510 5.4510 5.5282 5.5282 5.5679 5.5679 5.7954 5.7954 10.0479 10.0479 10.4336 10.4336 11.0347 11.0347 11.1689 11.1689 11.3074 11.3074 11.3459 11.3459 11.4205 11.4205 11.5977 11.5977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0757-0.5740 ( 21206 PWs) bands (ev): -13.1888 -13.1888 -13.1888 -13.1888 -13.0831 -13.0831 -13.0831 -13.0831 -9.8605 -9.8605 -9.8596 -9.8596 -9.5958 -9.5958 -9.5944 -9.5944 -9.1553 -9.1553 -9.1550 -9.1550 -2.2572 -2.2572 -2.2064 -2.2064 -2.0786 -2.0786 -2.0384 -2.0384 -1.0778 -1.0778 -0.9651 -0.9651 -0.6708 -0.6708 -0.5083 -0.5083 -0.2508 -0.2508 -0.2277 -0.2277 0.0161 0.0161 0.0587 0.0587 3.3502 3.3502 3.3725 3.3725 3.6656 3.6656 3.6775 3.6775 4.1225 4.1225 4.1359 4.1359 4.3216 4.3216 4.3355 4.3355 4.4475 4.4475 4.4632 4.4632 4.8555 4.8555 4.8717 4.8717 5.3079 5.3079 5.3112 5.3112 5.4443 5.4443 5.4494 5.4494 5.6400 5.6400 5.6491 5.6491 10.4585 10.4585 10.4622 10.4622 10.8367 10.8367 10.8376 10.8376 11.4869 11.4869 11.4890 11.4890 11.6635 11.6635 11.6650 11.6650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7278 0.0000 ( 21146 PWs) bands (ev): -13.3057 -13.3057 -13.2228 -13.2228 -13.1198 -13.1198 -12.8864 -12.8864 -10.2150 -10.2150 -9.7794 -9.7794 -9.4877 -9.4877 -9.3961 -9.3961 -9.1544 -9.1544 -9.1463 -9.1463 -2.3620 -2.3620 -2.0854 -2.0854 -1.9437 -1.9437 -1.8338 -1.8338 -1.1810 -1.1810 -0.9289 -0.9289 -0.6743 -0.6743 -0.6426 -0.6426 -0.4405 -0.4405 -0.3745 -0.3745 -0.1309 -0.1309 0.2956 0.2956 3.0884 3.0884 3.1465 3.1465 3.2889 3.2889 3.6309 3.6309 3.7919 3.7919 4.0530 4.0530 4.1365 4.1365 4.5655 4.5655 4.6662 4.6662 4.8436 4.8436 4.9062 4.9062 5.0228 5.0228 5.2161 5.2161 5.3868 5.3868 5.5582 5.5582 5.6181 5.6181 5.7991 5.7991 5.8684 5.8684 9.5852 9.5852 10.6662 10.6662 11.1318 11.1318 11.3737 11.3737 11.3836 11.3836 11.5975 11.5975 11.6102 11.6102 11.6869 11.6869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7278 0.2870 ( 21158 PWs) bands (ev): -13.2485 -13.2485 -13.2056 -13.2056 -13.1327 -13.1327 -12.9526 -12.9526 -10.1164 -10.1164 -9.7216 -9.7216 -9.6034 -9.6034 -9.4504 -9.4504 -9.1569 -9.1569 -9.1519 -9.1519 -2.2976 -2.2976 -2.1723 -2.1723 -2.0813 -2.0813 -1.9112 -1.9112 -1.1156 -1.1156 -0.8655 -0.8655 -0.6950 -0.6950 -0.5827 -0.5827 -0.3520 -0.3520 -0.2663 -0.2663 -0.0651 -0.0651 0.1794 0.1794 3.2045 3.2045 3.4273 3.4273 3.4376 3.4376 3.6528 3.6528 3.6993 3.6993 4.0425 4.0425 4.2557 4.2557 4.5340 4.5340 4.6345 4.6345 4.7170 4.7170 4.9360 4.9360 5.1471 5.1471 5.1696 5.1696 5.2434 5.2434 5.3329 5.3329 5.4606 5.4606 5.6146 5.6146 5.8473 5.8473 9.9846 9.9846 10.4629 10.4629 10.9580 10.9580 11.1477 11.1477 11.4411 11.4411 11.4619 11.4619 11.5082 11.5082 11.5957 11.5957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7278-0.5740 ( 21244 PWs) bands (ev): -13.1670 -13.1670 -13.1670 -13.1670 -13.1050 -13.1050 -13.1050 -13.1050 -9.8687 -9.8687 -9.8687 -9.8687 -9.5835 -9.5835 -9.5835 -9.5835 -9.1588 -9.1588 -9.1588 -9.1588 -2.2487 -2.2487 -2.2487 -2.2487 -2.0733 -2.0733 -2.0733 -2.0733 -1.0024 -1.0024 -1.0024 -1.0024 -0.5663 -0.5663 -0.5663 -0.5663 -0.2593 -0.2593 -0.2593 -0.2593 0.0842 0.0842 0.0842 0.0842 3.4259 3.4259 3.4259 3.4259 3.7117 3.7117 3.7117 3.7117 4.0441 4.0441 4.0441 4.0441 4.4032 4.4032 4.4032 4.4032 4.4340 4.4340 4.4340 4.4340 4.7654 4.7654 4.7654 4.7654 5.2803 5.2803 5.2803 5.2803 5.3622 5.3622 5.3622 5.3622 5.6389 5.6389 5.6389 5.6389 10.4068 10.4068 10.4068 10.4068 10.7526 10.7526 10.7526 10.7526 11.5960 11.5960 11.5960 11.5960 11.9307 11.9307 11.9308 11.9308 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 0.0000 0.0000 0.0000 0.0000 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 8.8551 ev ! total energy = -372.71256609 Ry Harris-Foulkes estimate = -372.71256609 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.20548972 Ry hartree contribution = 88.97216512 Ry xc contribution = -83.47274185 Ry ewald contribution = -290.00649963 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file Cs2ZrO3.save init_run : 6.38s CPU 6.53s WALL ( 1 calls) electrons : 403.87s CPU 407.58s WALL ( 1 calls) Called by init_run: wfcinit : 5.70s CPU 5.79s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 355.07s CPU 358.32s WALL ( 22 calls) sum_band : 40.31s CPU 40.73s WALL ( 22 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 23 calls) v_h : 0.01s CPU 0.01s WALL ( 23 calls) v_xc : 0.13s CPU 0.12s WALL ( 23 calls) newd : 8.39s CPU 8.38s WALL ( 23 calls) mix_rho : 0.17s CPU 0.18s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.62s CPU 1.58s WALL ( 1350 calls) cegterg : 321.93s CPU 324.81s WALL ( 660 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.82s WALL ( 660 calls) addusdens : 0.15s CPU 0.17s WALL ( 22 calls) Called by *egterg: h_psi : 210.50s CPU 213.16s WALL ( 3453 calls) s_psi : 11.14s CPU 11.18s WALL ( 3453 calls) g_psi : 0.45s CPU 0.42s WALL ( 2763 calls) cdiaghg : 65.93s CPU 66.11s WALL ( 3423 calls) cegterg:over : 14.47s CPU 14.61s WALL ( 2763 calls) cegterg:upda : 12.87s CPU 12.89s WALL ( 2763 calls) cegterg:last : 4.16s CPU 4.09s WALL ( 664 calls) cdiaghg:chol : 3.06s CPU 3.01s WALL ( 3423 calls) cdiaghg:inve : 2.10s CPU 2.07s WALL ( 3423 calls) cdiaghg:para : 4.01s CPU 4.22s WALL ( 6846 calls) Called by h_psi: h_psi:vloc : 166.62s CPU 169.20s WALL ( 3453 calls) h_psi:vnl : 43.40s CPU 43.41s WALL ( 3453 calls) add_vuspsi : 24.38s CPU 24.33s WALL ( 3453 calls) General routines calbec : 25.85s CPU 25.94s WALL ( 4113 calls) fft : 0.32s CPU 0.35s WALL ( 697 calls) ffts : 0.08s CPU 0.09s WALL ( 180 calls) fftw : 190.13s CPU 192.92s WALL ( 811896 calls) interpolate : 0.19s CPU 0.18s WALL ( 180 calls) Parallel routines fft_scatter : 103.89s CPU 105.76s WALL ( 812773 calls) PWSCF : 7m 1.04s CPU 7m 7.39s WALL This run was terminated on: 12:53:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=