Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:38 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 36 processors 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 43 13 2641 1154 192 Max 76 44 14 2646 1183 196 Sum 2701 1573 471 95169 42145 6997 bravais-lattice index = 14 lattice parameter (alat) = 10.8312 a.u. unit-cell volume = 966.8112 (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 = 47.0000 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)= 10.831186 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.276487 celldm(5)= -0.276487 celldm(6)= -0.447026 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.447026 0.894521 0.000000 ) a(3) = ( -0.276487 -0.447260 0.850596 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.499738 0.587823 ) b(2) = ( 0.000000 1.117917 0.587823 ) b(3) = ( 0.000000 0.000000 1.175647 ) 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) P 5.00 30.97380 P( 1.00) Y 11.00 88.90590 Y( 1.00) 4 Sym. Ops., with inversion, found ( 3 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 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.2235131 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.4472604 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.7235131 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4472604 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2351293), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4702586), wk = 0.0160000 k( 4) = ( 0.0000000 0.2235834 0.1175647), wk = 0.0320000 k( 5) = ( 0.0000000 0.2235834 0.3526940), wk = 0.0320000 k( 6) = ( 0.0000000 0.2235834 0.5878233), wk = 0.0160000 k( 7) = ( 0.0000000 0.4471668 0.2351293), wk = 0.0320000 k( 8) = ( 0.0000000 0.4471668 0.4702586), wk = 0.0320000 k( 9) = ( 0.0000000 0.4471668 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0999476 0.1175647), wk = 0.0320000 k( 11) = ( 0.2000000 0.0999476 0.3526940), wk = 0.0320000 k( 12) = ( 0.2000000 0.0999476 0.5878233), wk = 0.0160000 k( 13) = ( 0.2000000 0.3235310 0.2351293), wk = 0.0320000 k( 14) = ( 0.2000000 0.3235310 0.4702586), wk = 0.0320000 k( 15) = ( 0.2000000 0.3235310 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5471144 0.3526940), wk = 0.0320000 k( 17) = ( 0.2000000 0.5471144 0.5878233), wk = 0.0160000 k( 18) = ( 0.2000000 0.5471144 -0.1175647), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3472191 -0.1175647), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3472191 0.3526940), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3472191 -0.5878233), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1236357 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1236357 0.2351293), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1236357 0.4702586), wk = 0.0320000 k( 25) = ( 0.4000000 0.1998953 0.2351293), wk = 0.0320000 k( 26) = ( 0.4000000 0.1998953 0.4702586), wk = 0.0320000 k( 27) = ( 0.4000000 0.1998953 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4234787 0.3526940), wk = 0.0320000 k( 29) = ( 0.4000000 0.4234787 0.5878233), wk = 0.0160000 k( 30) = ( 0.4000000 0.4234787 -0.1175647), wk = 0.0320000 k( 31) = ( 0.4000000 0.6470621 0.4702586), wk = 0.0320000 k( 32) = ( 0.4000000 0.6470621 0.9405173), wk = 0.0320000 k( 33) = ( 0.4000000 0.6470621 0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2472715 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2472715 0.2351293), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2472715 0.4702586), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0236881 0.1175647), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0236881 0.3526940), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0236881 0.5878233), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 95169 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 42145 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 304, 96) NL pseudopotentials 0.58 Mb ( 152, 248) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2645) G-vector shells 0.01 Mb ( 1196) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.78 Mb ( 304, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.73 Mb ( 248, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 79.99154, renormalised to 80.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 60.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 18.8 secs total energy = -454.50420710 Ry Harris-Foulkes estimate = -456.68439181 Ry estimated scf accuracy < 3.01718639 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-03, avg # of iterations = 4.1 total cpu time spent up to now is 34.4 secs total energy = -455.23428806 Ry Harris-Foulkes estimate = -456.71735894 Ry estimated scf accuracy < 3.05279581 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-03, avg # of iterations = 1.0 total cpu time spent up to now is 42.3 secs total energy = -455.33346652 Ry Harris-Foulkes estimate = -455.49353605 Ry estimated scf accuracy < 0.48932828 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-04, avg # of iterations = 4.0 total cpu time spent up to now is 57.3 secs total energy = -455.91727458 Ry Harris-Foulkes estimate = -455.93875373 Ry estimated scf accuracy < 0.24658676 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-04, avg # of iterations = 1.0 total cpu time spent up to now is 65.2 secs total energy = -455.86929705 Ry Harris-Foulkes estimate = -455.91889506 Ry estimated scf accuracy < 0.19326806 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 73.1 secs total energy = -455.86533307 Ry Harris-Foulkes estimate = -455.87458522 Ry estimated scf accuracy < 0.08609913 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 2.5 total cpu time spent up to now is 82.4 secs total energy = -455.87491086 Ry Harris-Foulkes estimate = -455.87146410 Ry estimated scf accuracy < 0.04316737 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-05, avg # of iterations = 2.5 total cpu time spent up to now is 91.3 secs total energy = -455.86885578 Ry Harris-Foulkes estimate = -455.87640923 Ry estimated scf accuracy < 0.04243947 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-05, avg # of iterations = 2.0 total cpu time spent up to now is 100.0 secs total energy = -455.86854013 Ry Harris-Foulkes estimate = -455.87089867 Ry estimated scf accuracy < 0.02065173 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 1.9 total cpu time spent up to now is 108.5 secs total energy = -455.86337996 Ry Harris-Foulkes estimate = -455.86930171 Ry estimated scf accuracy < 0.01303614 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 5.1 total cpu time spent up to now is 124.1 secs total energy = -455.87272502 Ry Harris-Foulkes estimate = -455.86851786 Ry estimated scf accuracy < 0.00436921 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-06, avg # of iterations = 3.4 total cpu time spent up to now is 138.3 secs total energy = -455.87012218 Ry Harris-Foulkes estimate = -455.87559084 Ry estimated scf accuracy < 0.02821924 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-06, avg # of iterations = 2.0 total cpu time spent up to now is 146.8 secs total energy = -455.86662005 Ry Harris-Foulkes estimate = -455.87035795 Ry estimated scf accuracy < 0.01802301 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-06, avg # of iterations = 3.0 total cpu time spent up to now is 158.4 secs total energy = -455.86868407 Ry Harris-Foulkes estimate = -455.86820532 Ry estimated scf accuracy < 0.00392729 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-06, avg # of iterations = 1.0 total cpu time spent up to now is 166.3 secs total energy = -455.86858796 Ry Harris-Foulkes estimate = -455.86871222 Ry estimated scf accuracy < 0.00489610 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-06, avg # of iterations = 1.0 total cpu time spent up to now is 174.2 secs total energy = -455.86783919 Ry Harris-Foulkes estimate = -455.86860244 Ry estimated scf accuracy < 0.00465738 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-06, avg # of iterations = 1.1 total cpu time spent up to now is 182.2 secs total energy = -455.86632573 Ry Harris-Foulkes estimate = -455.86793128 Ry estimated scf accuracy < 0.00315196 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-06, avg # of iterations = 3.1 total cpu time spent up to now is 193.8 secs total energy = -455.86712581 Ry Harris-Foulkes estimate = -455.86709836 Ry estimated scf accuracy < 0.00006416 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-08, avg # of iterations = 4.9 total cpu time spent up to now is 208.8 secs total energy = -455.86718901 Ry Harris-Foulkes estimate = -455.86720700 Ry estimated scf accuracy < 0.00027467 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-08, avg # of iterations = 1.0 total cpu time spent up to now is 216.8 secs total energy = -455.86719925 Ry Harris-Foulkes estimate = -455.86718972 Ry estimated scf accuracy < 0.00024088 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-08, avg # of iterations = 1.0 total cpu time spent up to now is 224.7 secs total energy = -455.86717580 Ry Harris-Foulkes estimate = -455.86719990 Ry estimated scf accuracy < 0.00025656 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-08, avg # of iterations = 1.0 total cpu time spent up to now is 232.6 secs total energy = -455.86711986 Ry Harris-Foulkes estimate = -455.86717684 Ry estimated scf accuracy < 0.00020242 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-08, avg # of iterations = 3.0 total cpu time spent up to now is 243.4 secs total energy = -455.86710831 Ry Harris-Foulkes estimate = -455.86713315 Ry estimated scf accuracy < 0.00004758 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 3.0 total cpu time spent up to now is 255.1 secs total energy = -455.86712000 Ry Harris-Foulkes estimate = -455.86712067 Ry estimated scf accuracy < 0.00000121 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 3.1 total cpu time spent up to now is 268.5 secs total energy = -455.86712042 Ry Harris-Foulkes estimate = -455.86712049 Ry estimated scf accuracy < 0.00000014 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.4 total cpu time spent up to now is 280.4 secs total energy = -455.86712045 Ry Harris-Foulkes estimate = -455.86712046 Ry estimated scf accuracy < 0.00000001 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.0 total cpu time spent up to now is 292.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5265 PWs) bands (ev): -33.0532 -33.0532 -33.0179 -33.0179 -14.4138 -14.4138 -14.2666 -14.2666 -13.6132 -13.6132 -13.2806 -13.2806 -13.1883 -13.1883 -13.1424 -13.1424 -13.1262 -13.1262 -12.6678 -12.6678 -10.6304 -10.6304 -10.5493 -10.5493 -10.4958 -10.4958 -10.2407 -10.2407 -10.1339 -10.1339 -9.9854 -9.9854 -1.2139 -1.2139 -0.1804 -0.1804 1.0624 1.0624 1.4401 1.4401 1.4808 1.4808 1.8931 1.8931 2.3799 2.3799 2.4028 2.4028 2.9994 2.9994 3.3126 3.3126 3.9549 3.9549 4.0222 4.0222 4.1821 4.1821 4.2272 4.2272 5.3931 5.3931 5.4047 5.4047 5.5692 5.5692 5.6994 5.6994 6.0780 6.0780 6.1147 6.1147 6.3290 6.3290 6.3466 6.3466 6.3506 6.3506 6.8472 6.8472 13.0539 13.0539 13.0637 13.0637 13.8569 13.8569 14.1501 14.1501 14.1977 14.1977 14.2270 14.2270 14.2526 14.2526 14.3028 14.3028 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 0.2351 ( 5248 PWs) bands (ev): -33.0498 -33.0498 -33.0213 -33.0213 -14.4228 -14.4228 -14.3076 -14.3076 -13.6585 -13.6585 -13.4766 -13.4766 -13.1685 -13.1685 -13.0673 -13.0673 -12.8785 -12.8785 -12.5722 -12.5722 -10.6529 -10.6529 -10.5895 -10.5895 -10.4624 -10.4624 -10.2822 -10.2822 -10.2076 -10.2076 -10.0590 -10.0590 -0.9831 -0.9831 -0.0948 -0.0948 1.2381 1.2381 1.3809 1.3809 1.4224 1.4224 2.0967 2.0967 2.1649 2.1649 2.1924 2.1924 3.1465 3.1465 3.4574 3.4574 3.8813 3.8813 4.1178 4.1178 4.1862 4.1862 4.2304 4.2304 5.1938 5.1938 5.3754 5.3754 5.4935 5.4935 5.5972 5.5972 5.9607 5.9607 6.0005 6.0005 6.2908 6.2908 6.3131 6.3131 6.3510 6.3510 6.7272 6.7272 12.9030 12.9030 13.4027 13.4027 13.6280 13.6280 13.9997 13.9997 14.1194 14.1194 14.1571 14.1571 14.2025 14.2025 14.6603 14.6604 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 0.4703 ( 5290 PWs) bands (ev): -33.0410 -33.0410 -33.0301 -33.0301 -14.4244 -14.4244 -14.3831 -14.3831 -13.6937 -13.6937 -13.6345 -13.6345 -13.1012 -13.1012 -13.0294 -13.0294 -12.5732 -12.5732 -12.4556 -12.4556 -10.6473 -10.6473 -10.5999 -10.5999 -10.5172 -10.5172 -10.4387 -10.4387 -10.2581 -10.2581 -10.1633 -10.1633 -0.4509 -0.4509 -0.0587 -0.0587 1.4194 1.4194 1.4583 1.4583 1.6771 1.6771 1.7412 1.7412 1.7707 1.7707 2.1146 2.1146 3.3791 3.3791 3.6009 3.6009 3.8488 3.8488 4.2141 4.2141 4.4827 4.4827 4.5446 4.5446 4.5887 4.5887 5.1436 5.1436 5.1508 5.1508 5.3261 5.3261 6.0032 6.0032 6.0258 6.0258 6.1697 6.1697 6.2052 6.2052 6.3556 6.3556 6.4823 6.4823 12.8245 12.8245 13.0851 13.0851 13.8477 13.8477 13.9291 13.9291 13.9675 13.9675 14.0744 14.0744 14.9936 14.9936 15.1770 15.1770 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 0.2236 0.1176 ( 5255 PWs) bands (ev): -33.0507 -33.0507 -33.0203 -33.0203 -14.4628 -14.4628 -14.4207 -14.4207 -13.6252 -13.6252 -13.5668 -13.5668 -13.2117 -13.2117 -12.8498 -12.8498 -12.6380 -12.6380 -12.5684 -12.5684 -10.7404 -10.7404 -10.5953 -10.5953 -10.5232 -10.5232 -10.4215 -10.4215 -10.1859 -10.1859 -10.0189 -10.0189 -0.9534 -0.9534 -0.3399 -0.3399 1.2498 1.2498 1.4631 1.4631 1.5967 1.5967 1.8799 1.8799 2.2315 2.2315 2.3714 2.3714 3.2788 3.2788 3.4898 3.4898 3.9763 3.9763 4.0742 4.0742 4.2485 4.2485 4.2940 4.2940 5.1371 5.1371 5.2404 5.2404 5.4604 5.4604 5.5024 5.5024 5.6808 5.6808 5.7500 5.7500 6.2630 6.2630 6.4847 6.4847 6.5540 6.5540 6.7854 6.7854 13.0763 13.0763 13.4263 13.4263 13.6738 13.6738 14.0377 14.0377 14.2540 14.2540 14.2955 14.2955 14.5682 14.5682 14.6852 14.6853 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 0.2236 0.3527 ( 5249 PWs) bands (ev): -33.0449 -33.0449 -33.0260 -33.0260 -14.5055 -14.5055 -14.4368 -14.4368 -13.7299 -13.7299 -13.5469 -13.5469 -13.1537 -13.1537 -12.8591 -12.8591 -12.5115 -12.5115 -12.4068 -12.4068 -10.6552 -10.6552 -10.6429 -10.6429 -10.5235 -10.5235 -10.4406 -10.4406 -10.3722 -10.3722 -10.1385 -10.1385 -0.6405 -0.6405 -0.1704 -0.1704 1.4278 1.4278 1.5272 1.5272 1.5826 1.5826 1.7980 1.7980 2.0407 2.0407 2.2264 2.2264 3.4320 3.4320 3.6522 3.6522 3.7955 3.7955 4.1432 4.1432 4.2465 4.2465 4.4856 4.4856 4.7925 4.7925 5.1987 5.1987 5.2724 5.2724 5.4654 5.4654 5.6159 5.6159 5.8377 5.8377 6.2138 6.2138 6.2892 6.2892 6.4243 6.4243 6.6034 6.6034 12.9457 12.9457 13.3145 13.3145 13.6758 13.6758 14.1375 14.1375 14.2566 14.2566 14.2859 14.2859 14.5429 14.5429 14.9953 14.9959 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 0.2236 0.5878 ( 5275 PWs) bands (ev): -33.0371 -33.0371 -33.0338 -33.0338 -14.5315 -14.5315 -14.4432 -14.4432 -13.7919 -13.7919 -13.5241 -13.5241 -13.1258 -13.1258 -12.8675 -12.8675 -12.4257 -12.4257 -12.3091 -12.3091 -10.6580 -10.6580 -10.6103 -10.6103 -10.5468 -10.5468 -10.4573 -10.4573 -10.3907 -10.3907 -10.2990 -10.2990 -0.3622 -0.3622 -0.1037 -0.1037 1.4171 1.4171 1.5673 1.5673 1.7089 1.7089 1.7231 1.7231 2.0070 2.0070 2.0209 2.0209 3.5383 3.5383 3.5999 3.5999 3.8174 3.8174 4.1341 4.1341 4.3429 4.3429 4.6679 4.6679 4.7506 4.7506 4.9350 4.9350 5.1637 5.1637 5.2837 5.2837 5.8000 5.8000 5.8644 5.8644 6.1764 6.1764 6.1874 6.1874 6.2987 6.2987 6.4437 6.4437 12.9991 12.9991 13.0077 13.0077 13.9059 13.9059 13.9390 13.9390 14.2095 14.2095 14.2349 14.2349 15.0731 15.0731 15.2038 15.2039 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 0.4472 0.2351 ( 5264 PWs) bands (ev): -33.0454 -33.0454 -33.0255 -33.0255 -14.6250 -14.6250 -14.5196 -14.5196 -13.7168 -13.7168 -13.6413 -13.6413 -13.0735 -13.0735 -12.7712 -12.7712 -12.2317 -12.2317 -12.0220 -12.0220 -10.9291 -10.9291 -10.8098 -10.8098 -10.6347 -10.6347 -10.5380 -10.5380 -10.4298 -10.4298 -10.0393 -10.0393 -0.6410 -0.6410 -0.3135 -0.3135 1.4028 1.4028 1.5466 1.5466 1.7817 1.7817 1.9257 1.9257 2.1355 2.1355 2.2360 2.2360 3.6035 3.6035 3.8328 3.8328 3.9116 3.9116 4.1941 4.1941 4.2406 4.2406 4.3195 4.3195 4.8704 4.8704 4.8955 4.8955 5.1823 5.1823 5.2016 5.2016 5.5182 5.5182 5.6581 5.6581 6.0712 6.0712 6.2138 6.2138 6.6496 6.6496 6.7063 6.7063 13.1794 13.1794 13.4053 13.4053 13.7799 13.7799 14.0621 14.0621 14.4870 14.4870 14.5189 14.5189 14.5761 14.5761 14.8536 14.8536 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 0.4472 0.4703 ( 5253 PWs) bands (ev): -33.0422 -33.0422 -33.0287 -33.0287 -14.6442 -14.6442 -14.5210 -14.5210 -13.7769 -13.7769 -13.5820 -13.5820 -13.0532 -13.0532 -12.7890 -12.7890 -12.1909 -12.1909 -11.9591 -11.9591 -10.9543 -10.9543 -10.7738 -10.7738 -10.6185 -10.6185 -10.5684 -10.5684 -10.4313 -10.4313 -10.1567 -10.1567 -0.5952 -0.5952 -0.1167 -0.1167 1.3297 1.3297 1.5811 1.5811 1.8229 1.8229 1.9807 1.9807 2.0608 2.0608 2.2135 2.2135 3.5436 3.5436 3.7239 3.7239 3.8585 3.8585 4.1408 4.1408 4.3006 4.3006 4.4408 4.4408 4.8967 4.8967 5.0567 5.0567 5.1368 5.1368 5.1828 5.1828 5.3924 5.3924 5.6392 5.6392 6.0458 6.0458 6.1980 6.1980 6.5429 6.5429 6.5864 6.5864 13.1540 13.1540 13.2379 13.2379 13.8987 13.8987 14.1088 14.1088 14.4175 14.4175 14.4845 14.4845 14.6125 14.6125 14.9903 14.9903 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 0.4472 0.0000 ( 5256 PWs) bands (ev): -33.0469 -33.0469 -33.0240 -33.0240 -14.6240 -14.6240 -14.5018 -14.5018 -13.7419 -13.7419 -13.6059 -13.6059 -13.1287 -13.1287 -12.7397 -12.7397 -12.1925 -12.1925 -12.1033 -12.1033 -10.9398 -10.9398 -10.9104 -10.9104 -10.5868 -10.5868 -10.5710 -10.5710 -10.2115 -10.2115 -10.1018 -10.1018 -0.5912 -0.5912 -0.4946 -0.4946 1.4254 1.4254 1.4357 1.4357 1.8025 1.8025 1.9094 1.9094 2.1883 2.1883 2.3076 2.3076 3.6976 3.6976 3.7682 3.7682 3.8980 3.8980 4.0817 4.0817 4.1777 4.1777 4.4760 4.4760 4.7919 4.7919 5.1200 5.1200 5.2527 5.2527 5.2786 5.2786 5.4006 5.4006 5.4234 5.4234 6.0851 6.0851 6.5439 6.5439 6.5625 6.5625 6.7092 6.7092 13.2109 13.2109 13.4158 13.4158 13.8656 13.8656 14.1149 14.1149 14.3124 14.3124 14.3849 14.3849 14.6808 14.6808 14.7469 14.7469 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 = 0.2000 0.0999 0.1176 ( 5255 PWs) bands (ev): -33.0507 -33.0507 -33.0203 -33.0203 -14.4628 -14.4628 -14.4207 -14.4207 -13.6252 -13.6252 -13.5668 -13.5668 -13.2117 -13.2117 -12.8498 -12.8498 -12.6380 -12.6380 -12.5684 -12.5684 -10.7404 -10.7404 -10.5953 -10.5953 -10.5232 -10.5232 -10.4215 -10.4215 -10.1859 -10.1859 -10.0189 -10.0189 -0.9534 -0.9534 -0.3399 -0.3399 1.2498 1.2498 1.4631 1.4631 1.5967 1.5967 1.8799 1.8799 2.2315 2.2315 2.3714 2.3714 3.2788 3.2788 3.4898 3.4898 3.9763 3.9763 4.0742 4.0742 4.2485 4.2485 4.2940 4.2940 5.1371 5.1371 5.2404 5.2404 5.4604 5.4604 5.5024 5.5024 5.6808 5.6808 5.7500 5.7500 6.2630 6.2630 6.4847 6.4847 6.5540 6.5540 6.7854 6.7854 13.0763 13.0763 13.4263 13.4263 13.6738 13.6738 14.0377 14.0377 14.2540 14.2540 14.2955 14.2955 14.5682 14.5682 14.6853 14.6853 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 = 0.2000 0.0999 0.3527 ( 5249 PWs) bands (ev): -33.0449 -33.0449 -33.0260 -33.0260 -14.5055 -14.5055 -14.4368 -14.4368 -13.7299 -13.7299 -13.5469 -13.5469 -13.1537 -13.1537 -12.8591 -12.8591 -12.5115 -12.5115 -12.4068 -12.4068 -10.6552 -10.6552 -10.6429 -10.6429 -10.5235 -10.5235 -10.4406 -10.4406 -10.3722 -10.3722 -10.1385 -10.1385 -0.6405 -0.6405 -0.1704 -0.1704 1.4278 1.4278 1.5272 1.5272 1.5826 1.5826 1.7980 1.7980 2.0407 2.0407 2.2264 2.2264 3.4320 3.4320 3.6522 3.6522 3.7955 3.7955 4.1432 4.1432 4.2465 4.2465 4.4856 4.4856 4.7925 4.7925 5.1987 5.1987 5.2724 5.2724 5.4654 5.4654 5.6159 5.6159 5.8377 5.8377 6.2138 6.2138 6.2892 6.2892 6.4243 6.4243 6.6034 6.6034 12.9457 12.9457 13.3145 13.3145 13.6758 13.6758 14.1375 14.1375 14.2566 14.2566 14.2859 14.2859 14.5429 14.5429 14.9952 14.9963 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 = 0.2000 0.0999 0.5878 ( 5275 PWs) bands (ev): -33.0371 -33.0371 -33.0338 -33.0338 -14.5315 -14.5315 -14.4432 -14.4432 -13.7919 -13.7919 -13.5241 -13.5241 -13.1258 -13.1258 -12.8675 -12.8675 -12.4257 -12.4257 -12.3091 -12.3091 -10.6580 -10.6580 -10.6103 -10.6103 -10.5468 -10.5468 -10.4573 -10.4573 -10.3907 -10.3907 -10.2990 -10.2990 -0.3622 -0.3622 -0.1037 -0.1037 1.4171 1.4171 1.5673 1.5673 1.7089 1.7089 1.7231 1.7231 2.0070 2.0070 2.0209 2.0209 3.5383 3.5383 3.5999 3.5999 3.8174 3.8174 4.1341 4.1341 4.3429 4.3429 4.6679 4.6679 4.7506 4.7506 4.9350 4.9350 5.1637 5.1637 5.2837 5.2837 5.8000 5.8000 5.8644 5.8644 6.1764 6.1764 6.1874 6.1874 6.2987 6.2987 6.4437 6.4437 12.9991 12.9991 13.0077 13.0077 13.9059 13.9059 13.9390 13.9390 14.2095 14.2095 14.2349 14.2349 15.0731 15.0731 15.2038 15.2038 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 = 0.2000 0.3235 0.2351 ( 5256 PWs) bands (ev): -33.0469 -33.0469 -33.0240 -33.0240 -14.6240 -14.6240 -14.5018 -14.5018 -13.7419 -13.7419 -13.6059 -13.6059 -13.1287 -13.1287 -12.7397 -12.7397 -12.1925 -12.1925 -12.1033 -12.1033 -10.9398 -10.9398 -10.9104 -10.9104 -10.5868 -10.5868 -10.5710 -10.5710 -10.2115 -10.2115 -10.1018 -10.1018 -0.5912 -0.5912 -0.4946 -0.4946 1.4254 1.4254 1.4357 1.4357 1.8025 1.8025 1.9094 1.9094 2.1883 2.1883 2.3076 2.3076 3.6976 3.6976 3.7682 3.7682 3.8980 3.8980 4.0817 4.0817 4.1777 4.1777 4.4760 4.4760 4.7919 4.7919 5.1200 5.1200 5.2527 5.2527 5.2786 5.2786 5.4006 5.4006 5.4234 5.4234 6.0851 6.0851 6.5439 6.5439 6.5625 6.5625 6.7092 6.7092 13.2109 13.2109 13.4158 13.4158 13.8656 13.8656 14.1149 14.1149 14.3124 14.3124 14.3849 14.3849 14.6808 14.6808 14.7469 14.7469 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 = 0.2000 0.3235 0.4703 ( 5259 PWs) bands (ev): -33.0398 -33.0398 -33.0310 -33.0310 -14.6492 -14.6492 -14.5543 -14.5543 -13.8119 -13.8119 -13.5164 -13.5164 -13.0709 -13.0709 -12.7722 -12.7722 -12.0535 -12.0535 -11.9901 -11.9901 -10.8067 -10.8067 -10.7455 -10.7455 -10.6382 -10.6382 -10.6098 -10.6098 -10.4638 -10.4638 -10.3911 -10.3911 -0.2558 -0.2558 -0.1885 -0.1885 1.4794 1.4794 1.5589 1.5589 1.7649 1.7649 1.9034 1.9034 1.9225 1.9225 2.2773 2.2773 3.5609 3.5609 3.6575 3.6575 3.7870 3.7870 3.8014 3.8014 4.4703 4.4703 4.6136 4.6136 4.6898 4.6898 4.9369 4.9369 5.2118 5.2118 5.2778 5.2778 5.6233 5.6233 5.7108 5.7108 6.0882 6.0882 6.1747 6.1747 6.3353 6.3353 6.5142 6.5142 13.0049 13.0049 13.0608 13.0608 14.0078 14.0078 14.0544 14.0544 14.4359 14.4359 14.4782 14.4782 15.0175 15.0176 15.1439 15.1439 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 = 0.2000 0.3235 0.0000 ( 5281 PWs) bands (ev): -33.0496 -33.0496 -33.0212 -33.0212 -14.5936 -14.5936 -14.4838 -14.4838 -13.6791 -13.6791 -13.6639 -13.6639 -13.1789 -13.1789 -12.7223 -12.7223 -12.2288 -12.2288 -12.2151 -12.2151 -10.9876 -10.9876 -10.9668 -10.9668 -10.5548 -10.5548 -10.5313 -10.5313 -10.1039 -10.1039 -9.9777 -9.9777 -0.7582 -0.7582 -0.6632 -0.6632 1.2858 1.2858 1.4708 1.4708 1.8264 1.8264 1.8601 1.8601 2.3309 2.3309 2.3334 2.3334 3.6880 3.6880 3.7397 3.7397 4.1489 4.1489 4.2544 4.2544 4.2598 4.2598 4.4560 4.4560 4.7104 4.7104 4.9207 4.9207 4.9210 4.9210 5.3776 5.3776 5.5474 5.5474 5.5619 5.5619 6.0591 6.0591 6.6683 6.6683 6.6900 6.6900 6.7730 6.7730 13.3767 13.3767 13.6013 13.6013 13.7473 13.7473 14.1160 14.1160 14.2227 14.2227 14.2458 14.2458 14.8317 14.8318 14.8514 14.8515 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 = 0.2000 0.5471 0.3527 ( 5253 PWs) bands (ev): -33.0422 -33.0422 -33.0287 -33.0287 -14.6442 -14.6442 -14.5210 -14.5210 -13.7769 -13.7769 -13.5820 -13.5820 -13.0532 -13.0532 -12.7890 -12.7890 -12.1909 -12.1909 -11.9591 -11.9591 -10.9543 -10.9543 -10.7738 -10.7738 -10.6185 -10.6185 -10.5684 -10.5684 -10.4313 -10.4313 -10.1567 -10.1567 -0.5952 -0.5952 -0.1167 -0.1167 1.3297 1.3297 1.5811 1.5811 1.8229 1.8229 1.9807 1.9807 2.0608 2.0608 2.2135 2.2135 3.5436 3.5436 3.7239 3.7239 3.8585 3.8585 4.1408 4.1408 4.3006 4.3006 4.4408 4.4408 4.8967 4.8967 5.0567 5.0567 5.1368 5.1368 5.1828 5.1828 5.3924 5.3924 5.6392 5.6392 6.0458 6.0458 6.1980 6.1980 6.5429 6.5429 6.5864 6.5864 13.1540 13.1540 13.2379 13.2379 13.8987 13.8987 14.1088 14.1088 14.4175 14.4175 14.4845 14.4845 14.6125 14.6125 14.9903 14.9904 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 = 0.2000 0.5471 0.5878 ( 5259 PWs) bands (ev): -33.0398 -33.0398 -33.0310 -33.0310 -14.6492 -14.6492 -14.5543 -14.5543 -13.8119 -13.8119 -13.5164 -13.5164 -13.0709 -13.0709 -12.7722 -12.7722 -12.0535 -12.0535 -11.9901 -11.9901 -10.8067 -10.8067 -10.7455 -10.7455 -10.6382 -10.6382 -10.6098 -10.6098 -10.4638 -10.4638 -10.3911 -10.3911 -0.2558 -0.2558 -0.1885 -0.1885 1.4794 1.4794 1.5589 1.5589 1.7649 1.7649 1.9034 1.9034 1.9225 1.9225 2.2773 2.2773 3.5609 3.5609 3.6575 3.6575 3.7870 3.7870 3.8014 3.8014 4.4703 4.4703 4.6136 4.6136 4.6898 4.6898 4.9369 4.9369 5.2118 5.2118 5.2778 5.2778 5.6233 5.6233 5.7108 5.7108 6.0882 6.0882 6.1747 6.1747 6.3353 6.3353 6.5142 6.5142 13.0049 13.0049 13.0608 13.0608 14.0078 14.0078 14.0544 14.0544 14.4359 14.4359 14.4782 14.4782 15.0175 15.0175 15.1439 15.1439 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 = 0.2000 0.5471-0.1176 ( 5249 PWs) bands (ev): -33.0448 -33.0448 -33.0260 -33.0260 -14.6212 -14.6212 -14.4786 -14.4786 -13.7068 -13.7068 -13.6819 -13.6819 -13.0687 -13.0687 -12.7929 -12.7929 -12.3396 -12.3396 -11.9543 -11.9543 -11.1559 -11.1559 -10.8201 -10.8201 -10.5721 -10.5721 -10.5268 -10.5268 -10.1757 -10.1757 -10.0353 -10.0353 -0.8869 -0.8869 -0.2230 -0.2230 1.1981 1.1981 1.4695 1.4695 2.0036 2.0036 2.1018 2.1018 2.1323 2.1323 2.1729 2.1729 3.7081 3.7081 3.9948 3.9948 4.0749 4.0749 4.1477 4.1477 4.2483 4.2483 4.3314 4.3314 4.7910 4.7910 4.8956 4.8956 5.1834 5.1834 5.1861 5.1861 5.3790 5.3790 5.5248 5.5248 5.8803 5.8803 6.5042 6.5042 6.5822 6.5822 6.6409 6.6409 13.4427 13.4427 13.5247 13.5247 13.8053 13.8053 13.9270 13.9270 14.2141 14.2141 14.4675 14.4675 14.7436 14.7437 14.8855 14.8855 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 = 0.2000-0.3472-0.1176 ( 5249 PWs) bands (ev): -33.0449 -33.0449 -33.0260 -33.0260 -14.5055 -14.5055 -14.4368 -14.4368 -13.7299 -13.7299 -13.5469 -13.5469 -13.1537 -13.1537 -12.8591 -12.8591 -12.5115 -12.5115 -12.4068 -12.4068 -10.6552 -10.6552 -10.6429 -10.6429 -10.5235 -10.5235 -10.4406 -10.4406 -10.3722 -10.3722 -10.1385 -10.1385 -0.6405 -0.6405 -0.1704 -0.1704 1.4278 1.4278 1.5272 1.5272 1.5826 1.5826 1.7980 1.7980 2.0407 2.0407 2.2264 2.2264 3.4320 3.4320 3.6522 3.6522 3.7955 3.7955 4.1432 4.1432 4.2465 4.2465 4.4856 4.4856 4.7925 4.7925 5.1987 5.1987 5.2724 5.2724 5.4654 5.4654 5.6159 5.6159 5.8377 5.8377 6.2138 6.2138 6.2892 6.2892 6.4243 6.4243 6.6034 6.6034 12.9457 12.9457 13.3145 13.3145 13.6758 13.6758 14.1375 14.1375 14.2566 14.2566 14.2859 14.2859 14.5429 14.5430 14.9956 14.9963 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 = 0.2000-0.3472 0.3527 ( 5266 PWs) bands (ev): -33.0422 -33.0422 -33.0287 -33.0287 -14.5028 -14.5028 -14.4225 -14.4225 -13.6738 -13.6738 -13.6082 -13.6082 -13.0800 -13.0800 -12.9296 -12.9296 -12.6162 -12.6162 -12.3906 -12.3906 -10.6732 -10.6732 -10.5719 -10.5719 -10.5401 -10.5401 -10.4640 -10.4640 -10.3586 -10.3586 -10.0643 -10.0643 -0.7436 -0.7436 -0.1804 -0.1804 1.3373 1.3373 1.6860 1.6860 1.7323 1.7323 1.7698 1.7698 1.9305 1.9305 2.2968 2.2968 3.4442 3.4442 3.7662 3.7662 3.8507 3.8507 4.0594 4.0594 4.4239 4.4239 4.5045 4.5045 4.9104 4.9104 5.0973 5.0973 5.2388 5.2388 5.2505 5.2505 5.6673 5.6673 5.7845 5.7845 6.0538 6.0538 6.2254 6.2254 6.3668 6.3668 6.5419 6.5419 13.1485 13.1485 13.4439 13.4439 13.6363 13.6363 14.1298 14.1298 14.3528 14.3528 14.4964 14.4964 14.5960 14.5960 14.6431 14.6431 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 = 0.2000-0.3472-0.5878 ( 5262 PWs) bands (ev): -33.0398 -33.0398 -33.0311 -33.0311 -14.5099 -14.5099 -14.3984 -14.3984 -13.7203 -13.7203 -13.5515 -13.5515 -13.0770 -13.0770 -12.9560 -12.9560 -12.6491 -12.6491 -12.4015 -12.4015 -10.7447 -10.7447 -10.5720 -10.5720 -10.5204 -10.5204 -10.4473 -10.4473 -10.1943 -10.1943 -10.1370 -10.1370 -0.7773 -0.7773 -0.2086 -0.2086 1.2535 1.2535 1.5140 1.5140 1.8904 1.8904 1.9571 1.9571 2.1191 2.1191 2.1486 2.1486 3.5335 3.5335 3.6099 3.6099 3.8850 3.8850 3.9961 3.9961 4.5553 4.5553 4.6759 4.6759 4.8744 4.8744 5.0304 5.0304 5.3393 5.3393 5.3826 5.3826 5.5156 5.5156 5.5600 5.5600 5.9405 5.9405 6.2776 6.2776 6.3645 6.3645 6.4249 6.4249 13.3557 13.3557 13.3756 13.3756 13.8958 13.8958 14.0083 14.0083 14.2068 14.2068 14.4741 14.4741 14.6102 14.6102 14.8204 14.8205 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 = 0.2000-0.1236 0.0000 ( 5248 PWs) bands (ev): -33.0498 -33.0498 -33.0213 -33.0213 -14.4228 -14.4228 -14.3076 -14.3076 -13.6585 -13.6585 -13.4766 -13.4766 -13.1685 -13.1685 -13.0673 -13.0673 -12.8785 -12.8785 -12.5722 -12.5722 -10.6529 -10.6529 -10.5895 -10.5895 -10.4624 -10.4624 -10.2822 -10.2822 -10.2076 -10.2076 -10.0590 -10.0590 -0.9831 -0.9831 -0.0948 -0.0948 1.2381 1.2381 1.3809 1.3809 1.4224 1.4224 2.0967 2.0967 2.1649 2.1649 2.1924 2.1924 3.1465 3.1465 3.4574 3.4574 3.8813 3.8813 4.1178 4.1178 4.1862 4.1862 4.2304 4.2304 5.1938 5.1938 5.3754 5.3754 5.4935 5.4935 5.5972 5.5972 5.9607 5.9607 6.0005 6.0005 6.2908 6.2908 6.3131 6.3131 6.3510 6.3510 6.7272 6.7272 12.9030 12.9030 13.4027 13.4027 13.6280 13.6280 13.9997 13.9997 14.1194 14.1194 14.1571 14.1571 14.2025 14.2025 14.6603 14.6603 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 = 0.2000-0.1236 0.2351 ( 5276 PWs) bands (ev): -33.0471 -33.0471 -33.0240 -33.0240 -14.4170 -14.4170 -14.3374 -14.3374 -13.6586 -13.6586 -13.4845 -13.4845 -13.2257 -13.2257 -13.0639 -13.0639 -12.7272 -12.7272 -12.5941 -12.5941 -10.6454 -10.6454 -10.5289 -10.5289 -10.4823 -10.4823 -10.3861 -10.3861 -10.2242 -10.2242 -10.0558 -10.0558 -0.8691 -0.8691 -0.1109 -0.1109 1.3810 1.3810 1.4190 1.4190 1.5564 1.5564 1.8066 1.8066 1.9689 1.9689 2.3567 2.3567 3.2231 3.2231 3.5845 3.5845 3.7872 3.7872 4.2418 4.2418 4.2705 4.2705 4.3232 4.3232 4.9027 4.9027 5.2892 5.2892 5.4860 5.4860 5.5040 5.5040 5.9146 5.9146 6.0080 6.0080 6.1739 6.1739 6.3182 6.3182 6.3406 6.3406 6.5891 6.5891 12.9215 12.9215 13.4544 13.4544 13.5366 13.5366 13.9749 13.9749 14.1689 14.1689 14.4451 14.4451 14.4576 14.4576 14.6811 14.6811 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 = 0.2000-0.1236 0.4703 ( 5266 PWs) bands (ev): -33.0399 -33.0399 -33.0311 -33.0311 -14.4222 -14.4222 -14.3613 -14.3613 -13.6868 -13.6868 -13.5202 -13.5202 -13.1758 -13.1758 -13.0772 -13.0772 -12.6690 -12.6690 -12.5170 -12.5170 -10.6084 -10.6084 -10.5879 -10.5879 -10.5096 -10.5096 -10.3443 -10.3443 -10.2652 -10.2652 -10.1270 -10.1270 -0.5647 -0.5647 -0.2487 -0.2487 1.4574 1.4574 1.4754 1.4754 1.6756 1.6756 1.8162 1.8162 1.9700 1.9700 2.1274 2.1274 3.3875 3.3875 3.5995 3.5995 3.7835 3.7835 4.0864 4.0864 4.5125 4.5125 4.7014 4.7014 4.7893 4.7893 5.0362 5.0362 5.2677 5.2677 5.4116 5.4116 5.9204 5.9204 5.9715 5.9715 6.0156 6.0156 6.1796 6.1796 6.2960 6.2960 6.3552 6.3552 13.0246 13.0246 13.2684 13.2684 13.7169 13.7169 14.0587 14.0587 14.1956 14.1956 14.3467 14.3467 14.7247 14.7247 14.9302 14.9302 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 = 0.4000 0.1999 0.2351 ( 5264 PWs) bands (ev): -33.0454 -33.0454 -33.0255 -33.0255 -14.6250 -14.6250 -14.5196 -14.5196 -13.7168 -13.7168 -13.6413 -13.6413 -13.0735 -13.0735 -12.7712 -12.7712 -12.2317 -12.2317 -12.0220 -12.0220 -10.9291 -10.9291 -10.8098 -10.8098 -10.6347 -10.6347 -10.5380 -10.5380 -10.4298 -10.4298 -10.0393 -10.0393 -0.6410 -0.6410 -0.3135 -0.3135 1.4028 1.4028 1.5466 1.5466 1.7817 1.7817 1.9257 1.9257 2.1355 2.1355 2.2360 2.2360 3.6035 3.6035 3.8328 3.8328 3.9116 3.9116 4.1941 4.1941 4.2406 4.2406 4.3195 4.3195 4.8704 4.8704 4.8955 4.8955 5.1823 5.1823 5.2016 5.2016 5.5182 5.5182 5.6581 5.6581 6.0712 6.0712 6.2138 6.2138 6.6496 6.6496 6.7063 6.7063 13.1794 13.1794 13.4053 13.4053 13.7799 13.7799 14.0621 14.0621 14.4870 14.4870 14.5189 14.5189 14.5761 14.5761 14.8536 14.8536 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 = 0.4000 0.1999 0.4703 ( 5253 PWs) bands (ev): -33.0422 -33.0422 -33.0287 -33.0287 -14.6442 -14.6442 -14.5210 -14.5210 -13.7769 -13.7769 -13.5820 -13.5820 -13.0532 -13.0532 -12.7890 -12.7890 -12.1909 -12.1909 -11.9591 -11.9591 -10.9543 -10.9543 -10.7738 -10.7738 -10.6185 -10.6185 -10.5684 -10.5684 -10.4313 -10.4313 -10.1567 -10.1567 -0.5952 -0.5952 -0.1167 -0.1167 1.3297 1.3297 1.5811 1.5811 1.8229 1.8229 1.9807 1.9807 2.0608 2.0608 2.2135 2.2135 3.5436 3.5436 3.7239 3.7239 3.8585 3.8585 4.1408 4.1408 4.3006 4.3006 4.4408 4.4408 4.8967 4.8967 5.0567 5.0567 5.1368 5.1368 5.1828 5.1828 5.3924 5.3924 5.6392 5.6392 6.0458 6.0458 6.1980 6.1980 6.5429 6.5429 6.5864 6.5864 13.1540 13.1540 13.2379 13.2379 13.8987 13.8987 14.1088 14.1088 14.4175 14.4175 14.4845 14.4845 14.6125 14.6125 14.9903 14.9903 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 = 0.4000 0.1999 0.0000 ( 5256 PWs) bands (ev): -33.0469 -33.0469 -33.0240 -33.0240 -14.6240 -14.6240 -14.5018 -14.5018 -13.7419 -13.7419 -13.6059 -13.6059 -13.1287 -13.1287 -12.7397 -12.7397 -12.1925 -12.1925 -12.1033 -12.1033 -10.9398 -10.9398 -10.9104 -10.9104 -10.5868 -10.5868 -10.5710 -10.5710 -10.2115 -10.2115 -10.1018 -10.1018 -0.5912 -0.5912 -0.4946 -0.4946 1.4254 1.4254 1.4357 1.4357 1.8025 1.8025 1.9094 1.9094 2.1883 2.1883 2.3076 2.3076 3.6976 3.6976 3.7682 3.7682 3.8980 3.8980 4.0817 4.0817 4.1777 4.1777 4.4760 4.4760 4.7919 4.7919 5.1200 5.1200 5.2527 5.2527 5.2786 5.2786 5.4006 5.4006 5.4234 5.4234 6.0851 6.0851 6.5439 6.5439 6.5625 6.5625 6.7092 6.7092 13.2109 13.2109 13.4158 13.4158 13.8656 13.8656 14.1149 14.1149 14.3124 14.3124 14.3849 14.3849 14.6808 14.6808 14.7469 14.7469 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 = 0.4000 0.4235 0.3527 ( 5253 PWs) bands (ev): -33.0422 -33.0422 -33.0287 -33.0287 -14.6442 -14.6442 -14.5210 -14.5210 -13.7769 -13.7769 -13.5820 -13.5820 -13.0532 -13.0532 -12.7890 -12.7890 -12.1909 -12.1909 -11.9591 -11.9591 -10.9543 -10.9543 -10.7738 -10.7738 -10.6185 -10.6185 -10.5684 -10.5684 -10.4313 -10.4313 -10.1567 -10.1567 -0.5952 -0.5952 -0.1167 -0.1167 1.3297 1.3297 1.5811 1.5811 1.8229 1.8229 1.9807 1.9807 2.0608 2.0608 2.2135 2.2135 3.5436 3.5436 3.7239 3.7239 3.8585 3.8585 4.1408 4.1408 4.3006 4.3006 4.4408 4.4408 4.8967 4.8967 5.0567 5.0567 5.1368 5.1368 5.1828 5.1828 5.3924 5.3924 5.6392 5.6392 6.0458 6.0458 6.1980 6.1980 6.5429 6.5429 6.5864 6.5864 13.1540 13.1540 13.2379 13.2379 13.8987 13.8987 14.1088 14.1088 14.4175 14.4175 14.4845 14.4845 14.6125 14.6125 14.9903 14.9904 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 = 0.4000 0.4235 0.5878 ( 5259 PWs) bands (ev): -33.0398 -33.0398 -33.0310 -33.0310 -14.6492 -14.6492 -14.5543 -14.5543 -13.8119 -13.8119 -13.5164 -13.5164 -13.0709 -13.0709 -12.7722 -12.7722 -12.0535 -12.0535 -11.9901 -11.9901 -10.8067 -10.8067 -10.7455 -10.7455 -10.6382 -10.6382 -10.6098 -10.6098 -10.4638 -10.4638 -10.3911 -10.3911 -0.2558 -0.2558 -0.1885 -0.1885 1.4794 1.4794 1.5589 1.5589 1.7649 1.7649 1.9034 1.9034 1.9225 1.9225 2.2773 2.2773 3.5609 3.5609 3.6575 3.6575 3.7870 3.7870 3.8014 3.8014 4.4703 4.4703 4.6136 4.6136 4.6898 4.6898 4.9369 4.9369 5.2118 5.2118 5.2778 5.2778 5.6233 5.6233 5.7108 5.7108 6.0882 6.0882 6.1747 6.1747 6.3353 6.3353 6.5142 6.5142 13.0049 13.0049 13.0608 13.0608 14.0078 14.0078 14.0544 14.0544 14.4359 14.4359 14.4782 14.4782 15.0175 15.0175 15.1439 15.1439 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 = 0.4000 0.4235-0.1176 ( 5249 PWs) bands (ev): -33.0448 -33.0448 -33.0260 -33.0260 -14.6212 -14.6212 -14.4786 -14.4786 -13.7068 -13.7068 -13.6819 -13.6819 -13.0687 -13.0687 -12.7929 -12.7929 -12.3396 -12.3396 -11.9543 -11.9543 -11.1559 -11.1559 -10.8201 -10.8201 -10.5721 -10.5721 -10.5268 -10.5268 -10.1757 -10.1757 -10.0353 -10.0353 -0.8869 -0.8869 -0.2230 -0.2230 1.1981 1.1981 1.4695 1.4695 2.0036 2.0036 2.1018 2.1018 2.1323 2.1323 2.1729 2.1729 3.7081 3.7081 3.9948 3.9948 4.0749 4.0749 4.1477 4.1477 4.2483 4.2483 4.3314 4.3314 4.7910 4.7910 4.8956 4.8956 5.1834 5.1834 5.1861 5.1861 5.3790 5.3790 5.5248 5.5248 5.8803 5.8803 6.5042 6.5042 6.5822 6.5822 6.6409 6.6409 13.4427 13.4427 13.5247 13.5247 13.8053 13.8053 13.9270 13.9270 14.2141 14.2141 14.4675 14.4675 14.7437 14.7438 14.8855 14.8855 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 = 0.4000 0.6471 0.4703 ( 5275 PWs) bands (ev): -33.0371 -33.0371 -33.0338 -33.0338 -14.5315 -14.5315 -14.4432 -14.4432 -13.7919 -13.7919 -13.5241 -13.5241 -13.1258 -13.1258 -12.8675 -12.8675 -12.4257 -12.4257 -12.3091 -12.3091 -10.6580 -10.6580 -10.6103 -10.6103 -10.5468 -10.5468 -10.4573 -10.4573 -10.3907 -10.3907 -10.2990 -10.2990 -0.3622 -0.3622 -0.1037 -0.1037 1.4171 1.4171 1.5673 1.5673 1.7089 1.7089 1.7231 1.7231 2.0070 2.0070 2.0209 2.0209 3.5383 3.5383 3.5999 3.5999 3.8174 3.8174 4.1341 4.1341 4.3429 4.3429 4.6679 4.6679 4.7506 4.7506 4.9350 4.9350 5.1637 5.1637 5.2837 5.2837 5.8000 5.8000 5.8644 5.8644 6.1764 6.1764 6.1874 6.1874 6.2987 6.2987 6.4437 6.4437 12.9991 12.9991 13.0077 13.0077 13.9059 13.9059 13.9390 13.9390 14.2095 14.2095 14.2349 14.2349 15.0730 15.0731 15.2038 15.2038 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 = 0.4000 0.6471 0.9405 ( 5262 PWs) bands (ev): -33.0398 -33.0398 -33.0311 -33.0311 -14.5099 -14.5099 -14.3984 -14.3984 -13.7203 -13.7203 -13.5515 -13.5515 -13.0770 -13.0770 -12.9560 -12.9560 -12.6491 -12.6491 -12.4015 -12.4015 -10.7447 -10.7447 -10.5720 -10.5720 -10.5204 -10.5204 -10.4473 -10.4473 -10.1943 -10.1943 -10.1370 -10.1370 -0.7773 -0.7773 -0.2086 -0.2086 1.2535 1.2535 1.5140 1.5140 1.8904 1.8904 1.9571 1.9571 2.1191 2.1191 2.1486 2.1486 3.5335 3.5335 3.6099 3.6099 3.8850 3.8850 3.9961 3.9961 4.5553 4.5553 4.6759 4.6759 4.8744 4.8744 5.0304 5.0304 5.3393 5.3393 5.3826 5.3826 5.5156 5.5156 5.5600 5.5600 5.9405 5.9405 6.2776 6.2776 6.3645 6.3645 6.4249 6.4249 13.3557 13.3557 13.3756 13.3756 13.8958 13.8958 14.0083 14.0083 14.2068 14.2068 14.4741 14.4741 14.6102 14.6102 14.8205 14.8205 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 = 0.4000 0.6471 0.0000 ( 5272 PWs) bands (ev): -33.0408 -33.0408 -33.0301 -33.0301 -14.4757 -14.4757 -14.3908 -14.3908 -13.7036 -13.7036 -13.5238 -13.5238 -13.0333 -13.0333 -13.0207 -13.0207 -12.7500 -12.7500 -12.5100 -12.5100 -10.7689 -10.7689 -10.5431 -10.5431 -10.4846 -10.4846 -10.4601 -10.4601 -10.0964 -10.0964 -10.0548 -10.0548 -0.9618 -0.9618 -0.3110 -0.3110 1.2061 1.2061 1.5282 1.5282 1.9065 1.9065 1.9117 1.9117 2.2552 2.2552 2.2738 2.2738 3.5652 3.5652 3.6740 3.6740 3.9820 3.9820 4.0028 4.0028 4.5958 4.5958 4.6300 4.6300 4.8024 4.8024 5.1052 5.1052 5.3063 5.3063 5.3147 5.3147 5.6247 5.6247 5.6259 5.6259 5.7053 5.7053 6.2177 6.2177 6.4148 6.4148 6.4256 6.4256 13.6004 13.6004 13.6470 13.6470 13.8256 13.8256 13.9275 13.9275 14.4470 14.4470 14.4840 14.4840 14.7040 14.7040 14.7133 14.7133 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 = 0.4000-0.2473-0.0000 ( 5290 PWs) bands (ev): -33.0410 -33.0410 -33.0301 -33.0301 -14.4244 -14.4244 -14.3831 -14.3831 -13.6937 -13.6937 -13.6345 -13.6345 -13.1012 -13.1012 -13.0294 -13.0294 -12.5732 -12.5732 -12.4556 -12.4556 -10.6473 -10.6473 -10.5999 -10.5999 -10.5172 -10.5172 -10.4387 -10.4387 -10.2581 -10.2581 -10.1633 -10.1633 -0.4509 -0.4509 -0.0587 -0.0587 1.4194 1.4194 1.4583 1.4583 1.6771 1.6771 1.7412 1.7412 1.7707 1.7707 2.1146 2.1146 3.3791 3.3791 3.6009 3.6009 3.8488 3.8488 4.2141 4.2141 4.4827 4.4827 4.5446 4.5446 4.5887 4.5887 5.1436 5.1436 5.1508 5.1508 5.3261 5.3261 6.0032 6.0032 6.0258 6.0258 6.1697 6.1697 6.2052 6.2052 6.3556 6.3556 6.4823 6.4823 12.8245 12.8245 13.0851 13.0851 13.8477 13.8477 13.9291 13.9291 13.9675 13.9675 14.0744 14.0744 14.9936 14.9936 15.1770 15.1770 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 = 0.4000-0.2473 0.2351 ( 5266 PWs) bands (ev): -33.0399 -33.0399 -33.0311 -33.0311 -14.4222 -14.4222 -14.3613 -14.3613 -13.6868 -13.6868 -13.5202 -13.5202 -13.1758 -13.1758 -13.0772 -13.0772 -12.6690 -12.6690 -12.5170 -12.5170 -10.6084 -10.6084 -10.5879 -10.5879 -10.5096 -10.5096 -10.3443 -10.3443 -10.2652 -10.2652 -10.1270 -10.1270 -0.5647 -0.5647 -0.2487 -0.2487 1.4574 1.4574 1.4754 1.4754 1.6756 1.6756 1.8162 1.8162 1.9700 1.9700 2.1274 2.1274 3.3875 3.3875 3.5995 3.5995 3.7835 3.7835 4.0864 4.0864 4.5125 4.5125 4.7014 4.7014 4.7893 4.7893 5.0362 5.0362 5.2677 5.2677 5.4116 5.4116 5.9204 5.9204 5.9715 5.9715 6.0156 6.0156 6.1796 6.1796 6.2960 6.2960 6.3552 6.3552 13.0246 13.0246 13.2684 13.2684 13.7169 13.7169 14.0587 14.0587 14.1956 14.1956 14.3467 14.3467 14.7247 14.7247 14.9302 14.9302 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 = 0.4000-0.2473 0.4703 ( 5264 PWs) bands (ev): -33.0372 -33.0372 -33.0338 -33.0338 -14.3965 -14.3965 -14.3448 -14.3448 -13.6015 -13.6015 -13.4226 -13.4226 -13.2049 -13.2049 -13.1675 -13.1675 -12.8376 -12.8376 -12.6633 -12.6633 -10.5766 -10.5766 -10.5140 -10.5140 -10.4640 -10.4640 -10.3451 -10.3451 -10.1726 -10.1726 -10.0843 -10.0843 -0.6761 -0.6761 -0.5546 -0.5546 1.4021 1.4021 1.5189 1.5189 1.7619 1.7619 1.8978 1.8978 2.1084 2.1084 2.3148 2.3148 3.4284 3.4284 3.5252 3.5252 3.8769 3.8769 3.8969 3.8969 4.7175 4.7175 4.8115 4.8115 4.8564 4.8564 5.0025 5.0025 5.4231 5.4231 5.5281 5.5281 5.8133 5.8133 5.8342 5.8342 5.8783 5.8783 6.0332 6.0332 6.1658 6.1658 6.2038 6.2038 13.4160 13.4160 13.5663 13.5663 13.8786 13.8786 14.2087 14.2087 14.3500 14.3500 14.4418 14.4418 14.4969 14.4969 14.8314 14.8329 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 = 0.4000-0.0237 0.1176 ( 5249 PWs) bands (ev): -33.0449 -33.0449 -33.0260 -33.0260 -14.5055 -14.5055 -14.4368 -14.4368 -13.7299 -13.7299 -13.5469 -13.5469 -13.1537 -13.1537 -12.8591 -12.8591 -12.5115 -12.5115 -12.4068 -12.4068 -10.6552 -10.6552 -10.6429 -10.6429 -10.5235 -10.5235 -10.4406 -10.4406 -10.3722 -10.3722 -10.1385 -10.1385 -0.6405 -0.6405 -0.1704 -0.1704 1.4278 1.4278 1.5272 1.5272 1.5826 1.5826 1.7980 1.7980 2.0407 2.0407 2.2264 2.2264 3.4320 3.4320 3.6522 3.6522 3.7955 3.7955 4.1432 4.1432 4.2465 4.2465 4.4856 4.4856 4.7925 4.7925 5.1987 5.1987 5.2724 5.2724 5.4654 5.4654 5.6159 5.6159 5.8377 5.8377 6.2138 6.2138 6.2892 6.2892 6.4243 6.4243 6.6034 6.6034 12.9457 12.9457 13.3145 13.3145 13.6758 13.6758 14.1375 14.1375 14.2566 14.2566 14.2859 14.2859 14.5429 14.5430 14.9959 14.9965 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 = 0.4000-0.0237 0.3527 ( 5266 PWs) bands (ev): -33.0422 -33.0422 -33.0287 -33.0287 -14.5028 -14.5028 -14.4225 -14.4225 -13.6738 -13.6738 -13.6082 -13.6082 -13.0800 -13.0800 -12.9296 -12.9296 -12.6162 -12.6162 -12.3906 -12.3906 -10.6732 -10.6732 -10.5719 -10.5719 -10.5401 -10.5401 -10.4640 -10.4640 -10.3586 -10.3586 -10.0643 -10.0643 -0.7436 -0.7436 -0.1804 -0.1804 1.3373 1.3373 1.6860 1.6860 1.7323 1.7323 1.7698 1.7698 1.9305 1.9305 2.2968 2.2968 3.4442 3.4442 3.7662 3.7662 3.8507 3.8507 4.0594 4.0594 4.4239 4.4239 4.5045 4.5045 4.9104 4.9104 5.0973 5.0973 5.2388 5.2388 5.2505 5.2505 5.6673 5.6673 5.7845 5.7845 6.0538 6.0538 6.2254 6.2254 6.3668 6.3668 6.5419 6.5419 13.1485 13.1485 13.4439 13.4439 13.6363 13.6363 14.1298 14.1298 14.3528 14.3528 14.4964 14.4964 14.5960 14.5960 14.6431 14.6431 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 = 0.4000-0.0237 0.5878 ( 5262 PWs) bands (ev): -33.0398 -33.0398 -33.0311 -33.0311 -14.5099 -14.5099 -14.3984 -14.3984 -13.7203 -13.7203 -13.5515 -13.5515 -13.0770 -13.0770 -12.9560 -12.9560 -12.6491 -12.6491 -12.4015 -12.4015 -10.7447 -10.7447 -10.5720 -10.5720 -10.5204 -10.5204 -10.4473 -10.4473 -10.1943 -10.1943 -10.1370 -10.1370 -0.7773 -0.7773 -0.2086 -0.2086 1.2535 1.2535 1.5140 1.5140 1.8904 1.8904 1.9571 1.9571 2.1191 2.1191 2.1486 2.1486 3.5335 3.5335 3.6099 3.6099 3.8850 3.8850 3.9961 3.9961 4.5553 4.5553 4.6759 4.6759 4.8744 4.8744 5.0304 5.0304 5.3393 5.3393 5.3826 5.3826 5.5156 5.5156 5.5600 5.5600 5.9405 5.9405 6.2776 6.2776 6.3645 6.3645 6.4249 6.4249 13.3557 13.3557 13.3756 13.3756 13.8958 13.8958 14.0083 14.0083 14.2068 14.2068 14.4741 14.4741 14.6102 14.6102 14.8205 14.8205 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 9.1922 ev ! total energy = -455.86712045 Ry Harris-Foulkes estimate = -455.86712045 Ry estimated scf accuracy < 5.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -119.32494422 Ry hartree contribution = 105.77026701 Ry xc contribution = -105.84286947 Ry ewald contribution = -336.46957377 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 27 iterations Writing output data file YPO4.save init_run : 4.23s CPU 4.38s WALL ( 1 calls) electrons : 282.01s CPU 285.32s WALL ( 1 calls) Called by init_run: wfcinit : 3.86s CPU 3.94s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 239.70s CPU 242.58s WALL ( 27 calls) sum_band : 39.24s CPU 39.64s WALL ( 27 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 28 calls) v_h : 0.00s CPU 0.01s WALL ( 28 calls) v_xc : 0.15s CPU 0.14s WALL ( 28 calls) newd : 2.78s CPU 2.81s WALL ( 28 calls) mix_rho : 0.13s CPU 0.12s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.81s CPU 0.85s WALL ( 2145 calls) cegterg : 230.86s CPU 233.42s WALL ( 1053 calls) Called by sum_band: sum_band:bec : 5.89s CPU 5.91s WALL ( 1053 calls) addusdens : 2.12s CPU 2.13s WALL ( 27 calls) Called by *egterg: h_psi : 145.92s CPU 147.67s WALL ( 3669 calls) s_psi : 13.94s CPU 13.98s WALL ( 3669 calls) g_psi : 0.26s CPU 0.28s WALL ( 2577 calls) cdiaghg : 49.68s CPU 50.31s WALL ( 3630 calls) cegterg:over : 8.67s CPU 8.76s WALL ( 2577 calls) cegterg:upda : 6.02s CPU 5.96s WALL ( 2577 calls) cegterg:last : 2.56s CPU 2.63s WALL ( 1053 calls) cdiaghg:chol : 2.96s CPU 2.99s WALL ( 3630 calls) cdiaghg:inve : 2.32s CPU 2.21s WALL ( 3630 calls) cdiaghg:para : 3.76s CPU 3.83s WALL ( 7260 calls) Called by h_psi: h_psi:vloc : 119.15s CPU 120.79s WALL ( 3669 calls) h_psi:vnl : 26.18s CPU 26.26s WALL ( 3669 calls) add_vuspsi : 13.48s CPU 13.51s WALL ( 3669 calls) General routines calbec : 17.74s CPU 17.80s WALL ( 4722 calls) fft : 0.31s CPU 0.31s WALL ( 852 calls) ffts : 0.04s CPU 0.05s WALL ( 220 calls) fftw : 133.13s CPU 135.02s WALL ( 1226104 calls) interpolate : 0.14s CPU 0.14s WALL ( 220 calls) Parallel routines fft_scatter : 47.92s CPU 48.85s WALL ( 1227176 calls) PWSCF : 4m51.83s CPU 4m57.11s WALL This run was terminated on: 21: 3:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=