Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:53:54 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 97 60 17 3026 1458 227 Max 99 61 18 3030 1479 230 Sum 3521 2177 633 109015 52821 8235 bravais-lattice index = 14 lattice parameter (alat) = 11.6725 a.u. unit-cell volume = 1105.3625 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 50.0000 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)= 11.672459 celldm(2)= 1.000000 celldm(3)= 0.695052 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.695052 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.438740 ) 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) P 5.00 30.97380 P( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2397901), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4795801), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7193702), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2397901), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.4795801), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7193702), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2397901), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.4795801), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7193702), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2397901), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.4795801), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7193702), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2397901), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.4795801), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7193702), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2397901), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.4795801), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7193702), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 109015 G-vectors FFT dimensions: ( 72, 72, 48) Smooth grid: 52821 G-vectors FFT dimensions: ( 54, 54, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 372, 118) NL pseudopotentials 0.78 Mb ( 186, 276) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3027) G-vector shells 0.01 Mb ( 1390) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.68 Mb ( 372, 472) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 0.99 Mb ( 276, 2, 118) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 97.99788, renormalised to 98.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 66.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 18.3 secs total energy = -629.69167690 Ry Harris-Foulkes estimate = -632.89106261 Ry estimated scf accuracy < 4.27750905 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-03, avg # of iterations = 3.0 total cpu time spent up to now is 32.0 secs total energy = -628.06632651 Ry Harris-Foulkes estimate = -634.79028801 Ry estimated scf accuracy < 19.17263274 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-03, avg # of iterations = 3.0 total cpu time spent up to now is 42.4 secs total energy = -631.56415592 Ry Harris-Foulkes estimate = -632.16350870 Ry estimated scf accuracy < 1.73146749 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 2.6 total cpu time spent up to now is 52.2 secs total energy = -631.83821788 Ry Harris-Foulkes estimate = -631.88675362 Ry estimated scf accuracy < 0.17534342 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 4.0 total cpu time spent up to now is 64.8 secs total energy = -631.87696628 Ry Harris-Foulkes estimate = -631.89352013 Ry estimated scf accuracy < 0.04978970 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-05, avg # of iterations = 1.2 total cpu time spent up to now is 72.7 secs total energy = -631.87958220 Ry Harris-Foulkes estimate = -631.88210932 Ry estimated scf accuracy < 0.00553788 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-06, avg # of iterations = 5.7 total cpu time spent up to now is 91.1 secs total energy = -631.88205294 Ry Harris-Foulkes estimate = -631.88243497 Ry estimated scf accuracy < 0.00099229 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 2.0 total cpu time spent up to now is 99.7 secs total energy = -631.88200922 Ry Harris-Foulkes estimate = -631.88213513 Ry estimated scf accuracy < 0.00024155 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 3.2 total cpu time spent up to now is 113.2 secs total energy = -631.88211210 Ry Harris-Foulkes estimate = -631.88213232 Ry estimated scf accuracy < 0.00004597 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-08, avg # of iterations = 3.0 total cpu time spent up to now is 122.7 secs total energy = -631.88211616 Ry Harris-Foulkes estimate = -631.88211776 Ry estimated scf accuracy < 0.00000378 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-09, avg # of iterations = 3.8 total cpu time spent up to now is 137.5 secs total energy = -631.88211876 Ry Harris-Foulkes estimate = -631.88211902 Ry estimated scf accuracy < 0.00000073 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-10, avg # of iterations = 2.0 total cpu time spent up to now is 145.8 secs total energy = -631.88211876 Ry Harris-Foulkes estimate = -631.88211883 Ry estimated scf accuracy < 0.00000014 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 3.2 total cpu time spent up to now is 158.7 secs total energy = -631.88211883 Ry Harris-Foulkes estimate = -631.88211884 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 1.2 total cpu time spent up to now is 166.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6603 PWs) bands (ev): -54.5854 -54.5854 -54.5854 -54.5854 -30.5967 -30.5967 -30.5956 -30.5956 -28.3077 -28.3077 -28.3060 -28.3060 -27.7606 -27.7606 -27.7577 -27.7577 -14.6653 -14.6653 -14.4162 -14.4162 -11.9081 -11.9081 -11.8865 -11.8865 -11.8585 -11.8585 -11.8096 -11.8096 -11.7376 -11.7376 -11.7000 -11.7000 -10.7780 -10.7780 -10.7538 -10.7538 -2.6603 -2.6603 -2.6452 -2.6452 -0.5938 -0.5938 -0.4341 -0.4341 0.7992 0.7992 0.8605 0.8605 1.2090 1.2090 1.2469 1.2469 1.6534 1.6534 2.4950 2.4950 2.5333 2.5333 2.6058 2.6058 2.9538 2.9538 3.0058 3.0058 3.0896 3.0896 3.1244 3.1244 3.3015 3.3015 3.4173 3.4173 3.4799 3.4799 3.7694 3.7694 3.8779 3.8779 3.9043 3.9043 3.9220 3.9220 4.2231 4.2231 4.2247 4.2247 5.1549 5.1549 5.1613 5.1613 5.2309 5.2309 5.2511 5.2511 5.6462 5.6462 8.7076 8.7076 8.8031 8.8031 9.9833 9.9833 10.0307 10.0307 10.0747 10.0747 10.1190 10.1190 10.8256 10.8256 11.2336 11.2336 11.4110 11.4110 12.0347 12.0347 13.0129 13.0129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9668 0.9668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2398 ( 6602 PWs) bands (ev): -54.5855 -54.5855 -54.5852 -54.5852 -30.5988 -30.5988 -30.5979 -30.5979 -28.3106 -28.3106 -28.3091 -28.3091 -27.7601 -27.7601 -27.7575 -27.7575 -14.6370 -14.6370 -14.3955 -14.3955 -11.9482 -11.9482 -11.8814 -11.8814 -11.8544 -11.8544 -11.8398 -11.8398 -11.7381 -11.7381 -11.7004 -11.7004 -10.6880 -10.6880 -10.6634 -10.6634 -2.6587 -2.6587 -2.6345 -2.6345 -0.5805 -0.5805 -0.4226 -0.4226 0.7161 0.7161 0.7781 0.7781 1.1863 1.1863 1.2232 1.2232 1.6965 1.6965 2.2313 2.2313 2.2656 2.2656 2.3651 2.3651 2.4823 2.4823 2.5356 2.5356 2.5402 2.5402 3.2279 3.2279 3.3118 3.3118 3.5435 3.5435 3.5828 3.5828 3.7019 3.7019 4.1677 4.1677 4.2076 4.2076 4.2310 4.2310 4.2357 4.2357 4.2521 4.2521 5.1798 5.1798 5.1898 5.1898 5.3449 5.3449 5.3615 5.3615 5.6199 5.6199 8.6502 8.6502 8.8608 8.8608 10.0487 10.0487 10.1398 10.1398 10.1449 10.1449 10.2337 10.2337 11.3956 11.3956 11.4413 11.4413 11.9281 11.9281 12.0253 12.0253 13.5333 13.5333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2951 0.2951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4796 ( 6602 PWs) bands (ev): -54.5853 -54.5853 -54.5851 -54.5851 -30.6029 -30.6029 -30.6024 -30.6024 -28.3163 -28.3163 -28.3154 -28.3154 -27.7591 -27.7591 -27.7574 -27.7574 -14.5781 -14.5781 -14.3525 -14.3525 -12.0317 -12.0317 -11.9046 -11.9046 -11.8706 -11.8706 -11.8431 -11.8431 -11.7396 -11.7396 -11.7015 -11.7015 -10.4950 -10.4950 -10.4777 -10.4777 -2.6836 -2.6836 -2.5779 -2.5779 -0.5559 -0.5559 -0.3818 -0.3818 0.5634 0.5634 0.6266 0.6266 1.1154 1.1154 1.1511 1.1511 1.4122 1.4122 1.5647 1.5647 1.7888 1.7888 1.9163 1.9163 1.9429 1.9429 2.1206 2.1206 2.1580 2.1580 3.2872 3.2872 3.3135 3.3135 3.5819 3.5819 3.8939 3.8939 3.9389 3.9389 4.1216 4.1216 4.2143 4.2143 4.2454 4.2454 4.5648 4.5648 4.6093 4.6093 5.3661 5.3661 5.3789 5.3789 5.5310 5.5310 5.5464 5.5464 5.5490 5.5490 8.5867 8.5867 8.9264 8.9264 10.2308 10.2308 10.3252 10.3252 10.3434 10.3434 10.4352 10.4352 11.4992 11.4992 12.0033 12.0033 12.4099 12.4099 13.2099 13.2099 14.7294 14.7294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7194 ( 6634 PWs) bands (ev): -54.5854 -54.5854 -54.5852 -54.5852 -30.6049 -30.6049 -30.6048 -30.6048 -28.3189 -28.3189 -28.3188 -28.3188 -27.7584 -27.7584 -27.7576 -27.7576 -14.5474 -14.5474 -14.3302 -14.3302 -12.0751 -12.0751 -11.9371 -11.9371 -11.8650 -11.8650 -11.8381 -11.8381 -11.7405 -11.7405 -11.7022 -11.7022 -10.3900 -10.3900 -10.3836 -10.3836 -2.6951 -2.6951 -2.5459 -2.5459 -0.5445 -0.5445 -0.3431 -0.3431 0.4917 0.4917 0.5554 0.5554 0.9567 0.9567 1.0677 1.0677 1.1042 1.1042 1.1339 1.1339 1.8052 1.8052 1.8262 1.8262 1.8442 1.8442 1.9901 1.9901 2.0256 2.0256 3.3053 3.3053 3.4271 3.4271 3.5250 3.5250 3.9690 3.9690 4.0280 4.0280 4.0606 4.0606 4.2149 4.2149 4.2552 4.2552 4.6491 4.6491 4.6918 4.6918 5.4996 5.4996 5.5587 5.5587 5.5755 5.5755 5.5808 5.5808 5.5926 5.5926 8.5631 8.5631 8.9515 8.9515 10.3424 10.3424 10.4368 10.4368 10.4391 10.4391 10.5307 10.5307 11.5275 11.5275 11.9903 11.9903 12.9649 12.9649 13.6682 13.6682 15.7114 15.8630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 6580 PWs) bands (ev): -54.5854 -54.5854 -54.5852 -54.5852 -30.5966 -30.5966 -30.5958 -30.5958 -28.3075 -28.3075 -28.3063 -28.3063 -27.7602 -27.7602 -27.7581 -27.7581 -14.5972 -14.5972 -14.4135 -14.4135 -12.0631 -12.0631 -11.9200 -11.9200 -11.8579 -11.8579 -11.7652 -11.7652 -11.7485 -11.7485 -11.6971 -11.6971 -10.7670 -10.7670 -10.7489 -10.7489 -2.4540 -2.4540 -2.4414 -2.4414 -0.5097 -0.5097 -0.3709 -0.3709 0.5590 0.5590 0.8487 0.8487 0.8732 0.8732 1.1497 1.1497 1.7918 1.7918 2.3553 2.3553 2.4329 2.4329 2.5268 2.5268 2.6638 2.6638 2.9210 2.9210 3.0984 3.0984 3.1641 3.1641 3.4381 3.4381 3.4552 3.4552 3.6446 3.6446 3.7932 3.7932 3.9222 3.9222 3.9649 3.9649 4.1623 4.1623 4.2889 4.2889 4.3516 4.3516 4.9941 4.9941 5.1039 5.1039 5.1555 5.1555 5.2779 5.2779 5.6504 5.6504 8.7453 8.7453 8.8776 8.8776 9.8316 9.8316 9.8676 9.8676 10.0411 10.0411 10.0710 10.0710 10.9315 10.9315 11.2060 11.2060 11.5412 11.5412 12.0701 12.0701 13.4687 13.4687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.1088 0.1088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2398 ( 6589 PWs) bands (ev): -54.5854 -54.5854 -54.5852 -54.5852 -30.5987 -30.5987 -30.5980 -30.5980 -28.3104 -28.3104 -28.3093 -28.3093 -27.7599 -27.7599 -27.7580 -27.7580 -14.5707 -14.5707 -14.3928 -14.3928 -12.0667 -12.0667 -11.9236 -11.9236 -11.8551 -11.8551 -11.7817 -11.7817 -11.7664 -11.7664 -11.7141 -11.7141 -10.6786 -10.6786 -10.6613 -10.6613 -2.4638 -2.4638 -2.4202 -2.4202 -0.5118 -0.5118 -0.3798 -0.3798 0.4932 0.4932 0.7831 0.7831 0.8352 0.8352 1.1046 1.1046 1.7933 1.7933 2.1552 2.1552 2.2385 2.2385 2.2829 2.2829 2.3842 2.3842 2.5865 2.5865 2.6219 2.6219 3.1869 3.1869 3.3348 3.3348 3.5616 3.5616 3.5906 3.5906 3.9105 3.9105 4.1219 4.1219 4.2026 4.2026 4.2391 4.2391 4.3320 4.3320 4.3830 4.3830 5.0606 5.0606 5.1808 5.1808 5.2675 5.2675 5.3670 5.3670 5.6275 5.6275 8.7133 8.7133 8.9128 8.9128 9.9155 9.9155 9.9840 9.9840 10.1133 10.1133 10.1811 10.1811 11.5307 11.5307 11.5696 11.5696 11.9044 11.9044 12.0908 12.0908 13.8860 13.8860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.4796 ( 6608 PWs) bands (ev): -54.5853 -54.5853 -54.5852 -54.5852 -30.6029 -30.6029 -30.6025 -30.6025 -28.3162 -28.3162 -28.3156 -28.3156 -27.7589 -27.7589 -27.7578 -27.7578 -14.5158 -14.5158 -14.3497 -14.3497 -12.0859 -12.0859 -11.9389 -11.9389 -11.8556 -11.8556 -11.8169 -11.8169 -11.7961 -11.7961 -11.7306 -11.7306 -10.4902 -10.4902 -10.4786 -10.4786 -2.4819 -2.4819 -2.3732 -2.3732 -0.5232 -0.5232 -0.3861 -0.3861 0.3562 0.3562 0.6515 0.6515 0.7101 0.7101 1.0009 1.0009 1.5952 1.5952 1.6199 1.6199 1.7649 1.7649 1.8784 1.8784 1.9692 1.9692 2.0502 2.0502 2.3553 2.3553 3.2173 3.2173 3.3752 3.3752 3.6820 3.6820 3.7080 3.7080 4.0251 4.0251 4.1214 4.1214 4.2178 4.2178 4.4113 4.4113 4.4887 4.4887 4.5780 4.5780 5.2560 5.2560 5.3862 5.3862 5.4437 5.4437 5.5430 5.5430 5.6293 5.6293 8.6664 8.6664 8.9624 8.9624 10.1221 10.1221 10.2006 10.2006 10.2948 10.2948 10.3837 10.3837 11.6329 11.6329 12.0736 12.0736 12.5946 12.5946 13.1489 13.1489 14.9603 14.9603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.7194 ( 6608 PWs) bands (ev): -54.5852 -54.5852 -54.5851 -54.5851 -30.6048 -30.6048 -30.6048 -30.6048 -28.3189 -28.3189 -28.3188 -28.3188 -27.7583 -27.7583 -27.7578 -27.7578 -14.4872 -14.4872 -14.3274 -14.3274 -12.1029 -12.1029 -11.9525 -11.9525 -11.8617 -11.8617 -11.8226 -11.8226 -11.8113 -11.8113 -11.7337 -11.7337 -10.3888 -10.3888 -10.3842 -10.3842 -2.4901 -2.4901 -2.3466 -2.3466 -0.5318 -0.5318 -0.3804 -0.3804 0.2797 0.2797 0.5735 0.5735 0.5802 0.5802 0.9407 0.9407 1.2458 1.2458 1.3032 1.3032 1.7181 1.7181 1.7545 1.7545 1.8494 1.8494 1.9376 1.9376 2.3280 2.3280 3.2690 3.2690 3.4005 3.4005 3.7443 3.7443 3.7700 3.7700 3.8515 3.8515 4.1444 4.1444 4.2754 4.2754 4.4987 4.4987 4.5041 4.5041 4.6624 4.6624 5.2924 5.2924 5.5522 5.5522 5.5781 5.5781 5.6174 5.6174 5.6423 5.6423 8.6467 8.6467 8.9819 8.9819 10.2412 10.2412 10.3062 10.3062 10.4006 10.4006 10.4843 10.4843 11.6640 11.6640 12.0830 12.0830 13.0963 13.0963 13.6182 13.6182 15.9206 15.9206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 6590 PWs) bands (ev): -54.5854 -54.5854 -54.5854 -54.5854 -30.5962 -30.5962 -30.5962 -30.5962 -28.3069 -28.3069 -28.3069 -28.3069 -27.7593 -27.7593 -27.7593 -27.7593 -14.4689 -14.4689 -14.4689 -14.4689 -12.0876 -12.0876 -12.0876 -12.0876 -11.8164 -11.8164 -11.8164 -11.8164 -11.6970 -11.6970 -11.6970 -11.6970 -10.7514 -10.7514 -10.7514 -10.7514 -2.2205 -2.2205 -2.2205 -2.2205 -0.2160 -0.2160 -0.2160 -0.2160 0.1985 0.1985 0.1985 0.1985 0.9893 0.9893 0.9893 0.9893 2.0906 2.0906 2.0906 2.0906 2.3453 2.3453 2.3453 2.3453 2.7219 2.7219 2.7219 2.7219 3.1350 3.1350 3.1350 3.1350 3.5750 3.5750 3.5750 3.5750 3.8216 3.8216 3.8216 3.8216 4.0339 4.0339 4.0339 4.0339 4.2151 4.2151 4.2151 4.2151 4.6079 4.6079 4.6079 4.6079 5.1274 5.1274 5.1274 5.1274 5.4864 5.4864 5.4864 5.4864 8.8861 8.8861 8.8861 8.8861 9.6459 9.6459 9.6459 9.6459 10.0470 10.0470 10.0470 10.0470 11.1017 11.1017 11.1017 11.1017 11.8708 11.8708 11.8708 11.8708 14.6363 14.6363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0616 0.0616 0.0616 0.0616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2398 ( 6576 PWs) bands (ev): -54.5852 -54.5852 -54.5852 -54.5852 -30.5983 -30.5983 -30.5983 -30.5983 -28.3099 -28.3099 -28.3099 -28.3099 -27.7590 -27.7590 -27.7590 -27.7590 -14.4462 -14.4462 -14.4461 -14.4461 -12.0807 -12.0807 -12.0805 -12.0805 -11.8196 -11.8196 -11.8175 -11.8175 -11.7278 -11.7278 -11.7256 -11.7256 -10.6652 -10.6652 -10.6651 -10.6651 -2.2140 -2.2140 -2.2136 -2.2136 -0.2582 -0.2582 -0.2580 -0.2580 0.1699 0.1699 0.1710 0.1710 0.9220 0.9220 0.9237 0.9237 1.9563 1.9563 1.9582 1.9582 2.2363 2.2363 2.2441 2.2441 2.5581 2.5581 2.5590 2.5590 2.8352 2.8352 2.8389 2.8389 3.4434 3.4434 3.4455 3.4455 3.8241 3.8241 3.8316 3.8316 4.1907 4.1907 4.1913 4.1913 4.3150 4.3150 4.3212 4.3212 4.6986 4.6986 4.7027 4.7027 5.2571 5.2571 5.2576 5.2576 5.4786 5.4786 5.4820 5.4820 8.8752 8.8752 8.8768 8.8768 9.7661 9.7661 9.7666 9.7666 10.1381 10.1381 10.1405 10.1405 11.7132 11.7132 11.7140 11.7140 11.9627 11.9627 11.9642 11.9642 14.8940 14.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1273 0.1273 0.1145 0.1145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.4796 ( 6604 PWs) bands (ev): -54.5852 -54.5852 -54.5852 -54.5852 -30.6027 -30.6027 -30.6027 -30.6027 -28.3159 -28.3159 -28.3159 -28.3159 -27.7585 -27.7585 -27.7585 -27.7585 -14.3993 -14.3993 -14.3992 -14.3992 -12.0685 -12.0685 -12.0683 -12.0683 -11.8427 -11.8427 -11.8399 -11.8399 -11.7701 -11.7701 -11.7673 -11.7673 -10.4829 -10.4829 -10.4828 -10.4828 -2.1981 -2.1981 -2.1976 -2.1976 -0.3556 -0.3556 -0.3554 -0.3554 0.1140 0.1140 0.1152 0.1152 0.7881 0.7881 0.7903 0.7903 1.6025 1.6025 1.6038 1.6038 1.7875 1.7875 1.7879 1.7879 2.1809 2.1809 2.1885 2.1885 2.8687 2.8687 2.8775 2.8775 3.2608 3.2608 3.2622 3.2622 3.9108 3.9108 3.9158 3.9158 4.2992 4.2992 4.3004 4.3004 4.4842 4.4842 4.4877 4.4877 4.8221 4.8221 4.8344 4.8344 5.4723 5.4723 5.4737 5.4737 5.5647 5.5647 5.5671 5.5671 8.8577 8.8577 8.8591 8.8591 10.0113 10.0113 10.0115 10.0115 10.3314 10.3314 10.3332 10.3332 11.9424 11.9424 11.9430 11.9430 12.9391 12.9391 12.9391 12.9391 15.6731 15.6743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3452 0.3452 0.3228 0.3228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.7194 ( 6604 PWs) bands (ev): -54.5851 -54.5851 -54.5851 -54.5851 -30.6048 -30.6048 -30.6048 -30.6048 -28.3189 -28.3189 -28.3189 -28.3189 -27.7582 -27.7582 -27.7582 -27.7582 -14.3749 -14.3749 -14.3749 -14.3749 -12.0635 -12.0635 -12.0635 -12.0635 -11.8662 -11.8662 -11.8662 -11.8662 -11.7764 -11.7764 -11.7764 -11.7764 -10.3864 -10.3864 -10.3864 -10.3864 -2.1881 -2.1881 -2.1881 -2.1881 -0.4137 -0.4137 -0.4137 -0.4137 0.0852 0.0852 0.0852 0.0852 0.7175 0.7175 0.7175 0.7175 1.2523 1.2523 1.2523 1.2523 1.6873 1.6873 1.6873 1.6873 2.1356 2.1356 2.1356 2.1356 2.8905 2.8905 2.8905 2.8905 3.1963 3.1963 3.1963 3.1963 3.9487 3.9487 3.9487 3.9487 4.3099 4.3099 4.3099 4.3099 4.5999 4.5999 4.5999 4.5999 4.8222 4.8222 4.8222 4.8222 5.5685 5.5685 5.5685 5.5685 5.6587 5.6587 5.6587 5.6587 8.8504 8.8504 8.8504 8.8504 10.1384 10.1384 10.1384 10.1384 10.4358 10.4358 10.4358 10.4358 11.9766 11.9766 11.9766 11.9766 13.4074 13.4074 13.4074 13.4074 16.3303 16.3303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4739 0.4739 0.4739 0.4739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 6599 PWs) bands (ev): -54.5855 -54.5855 -54.5854 -54.5854 -30.5965 -30.5965 -30.5960 -30.5960 -28.3074 -28.3074 -28.3065 -28.3065 -27.7601 -27.7601 -27.7586 -27.7586 -14.5346 -14.5346 -14.3985 -14.3985 -12.1308 -12.1308 -11.9889 -11.9889 -11.9075 -11.9075 -11.8788 -11.8788 -11.6713 -11.6713 -11.6294 -11.6294 -10.7580 -10.7580 -10.7440 -10.7440 -2.2257 -2.2257 -2.1907 -2.1907 -0.4671 -0.4671 -0.3296 -0.3296 0.4349 0.4349 0.6419 0.6419 0.7574 0.7574 0.9368 0.9368 1.8718 1.8718 2.1899 2.1899 2.2869 2.2869 2.5202 2.5202 2.6428 2.6428 2.9890 2.9890 3.0442 3.0442 3.1119 3.1119 3.5256 3.5256 3.5487 3.5487 3.6462 3.6462 3.7512 3.7512 3.9621 3.9621 4.0169 4.0169 4.2458 4.2458 4.3778 4.3778 4.4436 4.4436 4.7789 4.7789 5.2035 5.2035 5.2378 5.2378 5.2659 5.2659 5.6589 5.6589 8.7381 8.7381 8.8817 8.8817 9.8089 9.8089 9.8323 9.8323 9.8945 9.8945 9.9369 9.9369 11.0049 11.0049 11.1861 11.1861 11.7152 11.7152 12.1842 12.1842 13.8095 13.8095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0830 0.0830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2398 ( 6578 PWs) bands (ev): -54.5852 -54.5852 -54.5852 -54.5852 -30.5986 -30.5986 -30.5981 -30.5981 -28.3103 -28.3103 -28.3095 -28.3095 -27.7597 -27.7597 -27.7584 -27.7584 -14.5099 -14.5099 -14.3780 -14.3780 -12.1279 -12.1279 -11.9832 -11.9832 -11.9053 -11.9053 -11.8845 -11.8845 -11.7008 -11.7008 -11.6543 -11.6543 -10.6711 -10.6711 -10.6588 -10.6588 -2.2351 -2.2351 -2.1731 -2.1731 -0.4773 -0.4773 -0.3575 -0.3575 0.3510 0.3510 0.6272 0.6272 0.7114 0.7114 0.8703 0.8703 1.8340 1.8340 2.0038 2.0038 2.1186 2.1186 2.3369 2.3369 2.3944 2.3944 2.5838 2.5838 2.8313 2.8313 3.0787 3.0787 3.3909 3.3909 3.6143 3.6143 3.6657 3.6657 3.9412 3.9412 3.9606 3.9606 4.1255 4.1255 4.2925 4.2925 4.4016 4.4016 4.5279 4.5279 4.9474 4.9474 5.2621 5.2621 5.2864 5.2864 5.3562 5.3562 5.6404 5.6404 8.7307 8.7307 8.9108 8.9108 9.8492 9.8492 9.9102 9.9102 10.0367 10.0367 10.0784 10.0784 11.6346 11.6346 11.7064 11.7064 11.9155 11.9155 12.1934 12.1934 14.1727 14.1727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.4796 ( 6613 PWs) bands (ev): -54.5853 -54.5853 -54.5852 -54.5852 -30.6028 -30.6028 -30.6026 -30.6026 -28.3161 -28.3161 -28.3157 -28.3157 -27.7589 -27.7589 -27.7581 -27.7581 -14.4585 -14.4585 -14.3356 -14.3356 -12.1298 -12.1298 -11.9754 -11.9754 -11.9039 -11.9039 -11.8966 -11.8966 -11.7546 -11.7546 -11.7000 -11.7000 -10.4869 -10.4869 -10.4790 -10.4790 -2.2507 -2.2507 -2.1366 -2.1366 -0.5005 -0.5005 -0.4096 -0.4096 0.1658 0.1658 0.5814 0.5814 0.6145 0.6145 0.6976 0.6976 1.6480 1.6480 1.6770 1.6770 1.7723 1.7723 1.8180 1.8180 1.9170 1.9170 2.1040 2.1040 2.5922 2.5922 2.9851 2.9851 3.4900 3.4900 3.6483 3.6483 3.8456 3.8456 4.0063 4.0063 4.0338 4.0338 4.3066 4.3066 4.3794 4.3794 4.5068 4.5068 4.5985 4.5985 5.2327 5.2327 5.3403 5.3403 5.4462 5.4462 5.4962 5.4962 5.6618 5.6618 8.7144 8.7144 8.9543 8.9543 10.0366 10.0366 10.0989 10.0989 10.2713 10.2713 10.3252 10.3252 11.7863 11.7863 12.1818 12.1818 12.7114 12.7114 13.1099 13.1099 15.1508 15.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.7194 ( 6596 PWs) bands (ev): -54.5852 -54.5852 -54.5851 -54.5851 -30.6048 -30.6048 -30.6048 -30.6048 -28.3189 -28.3189 -28.3188 -28.3188 -27.7583 -27.7583 -27.7580 -27.7580 -14.4318 -14.4318 -14.3136 -14.3136 -12.1355 -12.1355 -11.9752 -11.9752 -11.9092 -11.9092 -11.8973 -11.8973 -11.7784 -11.7784 -11.7199 -11.7199 -10.3887 -10.3887 -10.3845 -10.3845 -2.2577 -2.2577 -2.1161 -2.1161 -0.5124 -0.5124 -0.4325 -0.4325 0.0517 0.0517 0.4910 0.4910 0.5716 0.5716 0.6163 0.6163 1.3307 1.3307 1.4509 1.4509 1.6536 1.6536 1.6764 1.6764 1.8817 1.8817 1.9269 1.9269 2.5568 2.5568 3.0253 3.0253 3.5299 3.5299 3.6188 3.6188 3.9300 3.9300 3.9565 3.9565 4.0086 4.0086 4.4800 4.4800 4.4901 4.4901 4.5027 4.5027 4.5775 4.5775 5.3019 5.3019 5.3992 5.3992 5.5114 5.5114 5.6523 5.6523 5.6676 5.6676 8.7059 8.7059 8.9720 8.9720 10.1515 10.1515 10.2038 10.2038 10.3921 10.3921 10.4424 10.4424 11.8145 11.8145 12.1908 12.1908 13.1860 13.1860 13.5782 13.5782 16.0680 16.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 6608 PWs) bands (ev): -54.5855 -54.5855 -54.5855 -54.5855 -30.5963 -30.5963 -30.5962 -30.5962 -28.3070 -28.3070 -28.3070 -28.3070 -27.7595 -27.7595 -27.7595 -27.7595 -14.4269 -14.4269 -14.4250 -14.4250 -12.1719 -12.1719 -12.1317 -12.1317 -11.9419 -11.9419 -11.8777 -11.8777 -11.6314 -11.6314 -11.6074 -11.6074 -10.7477 -10.7477 -10.7427 -10.7427 -1.9350 -1.9350 -1.9131 -1.9131 -0.2692 -0.2692 -0.1730 -0.1730 0.0329 0.0329 0.1132 0.1132 0.7584 0.7584 0.8173 0.8173 2.0400 2.0400 2.0641 2.0641 2.2089 2.2089 2.2612 2.2612 2.7991 2.7991 2.9677 2.9677 2.9990 2.9990 3.1440 3.1440 3.5774 3.5774 3.6149 3.6149 3.7454 3.7454 3.7653 3.7653 3.9981 3.9981 4.0371 4.0371 4.1714 4.1714 4.3358 4.3358 4.6324 4.6324 4.6543 4.6543 5.2146 5.2146 5.2557 5.2557 5.4961 5.4961 5.5308 5.5308 8.8172 8.8172 8.8534 8.8534 9.6315 9.6315 9.6789 9.6789 9.8677 9.8677 9.9034 9.9034 11.1185 11.1185 11.1364 11.1364 12.0537 12.0537 12.0714 12.0714 14.7536 14.7536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9122 0.9122 0.4190 0.4190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.2398 ( 6606 PWs) bands (ev): -54.5854 -54.5854 -54.5854 -54.5854 -30.5984 -30.5984 -30.5984 -30.5984 -28.3100 -28.3100 -28.3100 -28.3100 -27.7592 -27.7592 -27.7592 -27.7592 -14.4057 -14.4057 -14.4031 -14.4031 -12.1602 -12.1602 -12.1225 -12.1225 -11.9410 -11.9410 -11.8804 -11.8804 -11.6624 -11.6624 -11.6387 -11.6387 -10.6623 -10.6623 -10.6593 -10.6593 -1.9383 -1.9383 -1.9016 -1.9016 -0.3216 -0.3216 -0.2119 -0.2119 -0.0112 -0.0112 0.0814 0.0814 0.6792 0.6792 0.7671 0.7671 1.8974 1.8974 1.9511 1.9511 2.0846 2.0846 2.2215 2.2215 2.5349 2.5349 2.6992 2.6992 2.9423 2.9423 3.0123 3.0123 3.3402 3.3402 3.4293 3.4293 3.7802 3.7802 3.9055 3.9055 4.0425 4.0425 4.1769 4.1769 4.2440 4.2440 4.3721 4.3721 4.7047 4.7047 4.8318 4.8318 5.2827 5.2827 5.3472 5.3472 5.4761 5.4761 5.5397 5.5397 8.8110 8.8110 8.8732 8.8732 9.7133 9.7133 9.7692 9.7692 9.9730 9.9730 10.0641 10.0641 11.7474 11.7474 11.8126 11.8126 12.0697 12.0697 12.1470 12.1470 14.9892 14.9892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9423 0.9423 0.1448 0.1448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.4796 ( 6608 PWs) bands (ev): -54.5852 -54.5852 -54.5852 -54.5852 -30.6027 -30.6027 -30.6027 -30.6027 -28.3160 -28.3160 -28.3159 -28.3159 -27.7586 -27.7586 -27.7586 -27.7586 -14.3615 -14.3615 -14.3582 -14.3582 -12.1384 -12.1384 -12.1074 -12.1074 -11.9407 -11.9407 -11.8904 -11.8904 -11.7208 -11.7208 -11.7004 -11.7004 -10.4824 -10.4824 -10.4813 -10.4813 -1.9325 -1.9325 -1.8879 -1.8879 -0.4320 -0.4320 -0.3316 -0.3316 -0.0769 -0.0769 0.0175 0.0175 0.5085 0.5085 0.6552 0.6552 1.6201 1.6201 1.6898 1.6898 1.7341 1.7341 1.9166 1.9166 2.0320 2.0320 2.3727 2.3727 2.7410 2.7410 2.7920 2.7920 3.3059 3.3059 3.4425 3.4425 3.8664 3.8664 3.9707 3.9707 4.2097 4.2097 4.3728 4.3728 4.4386 4.4386 4.4994 4.4994 4.7925 4.7925 4.9755 4.9755 5.3578 5.3578 5.4241 5.4241 5.5970 5.5970 5.6082 5.6082 8.8104 8.8104 8.8899 8.8899 9.9343 9.9343 9.9725 9.9725 10.2306 10.2306 10.3086 10.3086 12.0939 12.0939 12.1216 12.1216 12.9510 12.9510 12.9817 12.9817 15.7216 15.7216 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9445 0.9445 0.0472 0.0472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.7194 ( 6600 PWs) bands (ev): -54.5851 -54.5851 -54.5851 -54.5851 -30.6049 -30.6049 -30.6048 -30.6048 -28.3190 -28.3190 -28.3189 -28.3189 -27.7583 -27.7583 -27.7583 -27.7583 -14.3384 -14.3384 -14.3350 -14.3350 -12.1283 -12.1283 -12.1017 -12.1017 -11.9416 -11.9416 -11.8988 -11.8988 -11.7469 -11.7469 -11.7302 -11.7302 -10.3883 -10.3883 -10.3856 -10.3856 -1.9258 -1.9258 -1.8826 -1.8826 -0.4954 -0.4954 -0.4100 -0.4100 -0.1047 -0.1047 -0.0151 -0.0151 0.4112 0.4112 0.5888 0.5888 1.3519 1.3519 1.4316 1.4316 1.5844 1.5844 1.7981 1.7981 1.9839 1.9839 2.3213 2.3213 2.6884 2.6884 2.7065 2.7065 3.3158 3.3158 3.4617 3.4617 3.9011 3.9011 3.9185 3.9185 4.3191 4.3191 4.4569 4.4569 4.5662 4.5662 4.6172 4.6172 4.8511 4.8511 4.8627 4.8627 5.4110 5.4110 5.4674 5.4674 5.6727 5.6727 5.6793 5.6793 8.8115 8.8115 8.8950 8.8950 10.0706 10.0706 10.0782 10.0782 10.3612 10.3612 10.4273 10.4273 12.1084 12.1084 12.1607 12.1607 13.4173 13.4173 13.4295 13.4295 16.4176 16.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9402 0.9402 0.0330 0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 6604 PWs) bands (ev): -54.5855 -54.5855 -54.5855 -54.5855 -30.5963 -30.5963 -30.5963 -30.5963 -28.3070 -28.3070 -28.3070 -28.3070 -27.7596 -27.7596 -27.7596 -27.7596 -14.3802 -14.3802 -14.3802 -14.3802 -12.2402 -12.2402 -12.2402 -12.2402 -11.9408 -11.9408 -11.9408 -11.9408 -11.5812 -11.5812 -11.5812 -11.5812 -10.7401 -10.7401 -10.7401 -10.7401 -1.5014 -1.5014 -1.5014 -1.5014 -0.3163 -0.3163 -0.3163 -0.3163 -0.1377 -0.1377 -0.1377 -0.1377 0.6161 0.6161 0.6161 0.6161 2.0811 2.0811 2.0811 2.0811 2.1104 2.1104 2.1104 2.1104 2.9414 2.9414 2.9414 2.9414 3.1426 3.1426 3.1426 3.1426 3.4637 3.4637 3.4637 3.4637 3.8162 3.8162 3.8162 3.8162 4.0279 4.0279 4.0279 4.0279 4.2215 4.2215 4.2215 4.2215 4.6989 4.6989 4.6989 4.6989 5.3062 5.3062 5.3062 5.3062 5.5634 5.5634 5.5634 5.5634 8.8182 8.8182 8.8182 8.8182 9.6207 9.6207 9.6207 9.6207 9.7330 9.7330 9.7330 9.7330 11.1600 11.1600 11.1600 11.1600 12.2437 12.2437 12.2437 12.2437 15.2916 15.2916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9061 0.9061 0.9061 0.9061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2398 ( 6624 PWs) bands (ev): -54.5855 -54.5855 -54.5855 -54.5855 -30.5985 -30.5985 -30.5984 -30.5984 -28.3101 -28.3101 -28.3101 -28.3101 -27.7594 -27.7594 -27.7594 -27.7594 -14.3609 -14.3609 -14.3591 -14.3591 -12.2254 -12.2254 -12.2250 -12.2250 -11.9407 -11.9407 -11.9402 -11.9402 -11.6180 -11.6180 -11.6124 -11.6124 -10.6573 -10.6573 -10.6572 -10.6572 -1.5243 -1.5243 -1.4676 -1.4676 -0.3622 -0.3622 -0.3592 -0.3592 -0.1952 -0.1952 -0.1927 -0.1927 0.5268 0.5268 0.5489 0.5489 1.9494 1.9494 2.0205 2.0205 2.0250 2.0250 2.1362 2.1362 2.5169 2.5169 2.9076 2.9076 2.9758 2.9758 2.9846 2.9846 3.3213 3.3213 3.4176 3.4176 3.7699 3.7699 3.7715 3.7715 3.9779 3.9779 4.2603 4.2603 4.2931 4.2931 4.3333 4.3333 4.7742 4.7742 4.7749 4.7749 5.4264 5.4264 5.4270 5.4270 5.4968 5.4968 5.5220 5.5220 8.8272 8.8272 8.8304 8.8304 9.6187 9.6187 9.7075 9.7075 9.9138 9.9138 9.9338 9.9338 11.8248 11.8248 11.8250 11.8250 12.2773 12.2773 12.2827 12.2827 15.4231 15.4231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8320 0.8320 0.7964 0.7964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.4796 ( 6608 PWs) bands (ev): -54.5852 -54.5852 -54.5852 -54.5852 -30.6027 -30.6027 -30.6027 -30.6027 -28.3160 -28.3160 -28.3160 -28.3160 -27.7587 -27.7587 -27.7587 -27.7587 -14.3191 -14.3191 -14.3172 -14.3172 -12.1969 -12.1969 -12.1965 -12.1965 -11.9403 -11.9403 -11.9398 -11.9398 -11.6872 -11.6872 -11.6816 -11.6816 -10.4813 -10.4813 -10.4813 -10.4813 -1.5133 -1.5133 -1.4573 -1.4573 -0.4808 -0.4808 -0.4787 -0.4787 -0.2925 -0.2925 -0.2910 -0.2910 0.3791 0.3791 0.3985 0.3985 1.6825 1.6825 1.6839 1.6839 1.8504 1.8504 2.1281 2.1281 2.2029 2.2029 2.4089 2.4089 2.4094 2.4094 2.6513 2.6513 3.5103 3.5103 3.5641 3.5641 3.7148 3.7148 3.7164 3.7164 4.3376 4.3376 4.4373 4.4373 4.4393 4.4393 4.5754 4.5754 4.9028 4.9028 4.9032 4.9032 5.3412 5.3412 5.3727 5.3727 5.6101 5.6101 5.6104 5.6104 8.8460 8.8460 8.8491 8.8491 9.8322 9.8322 9.9028 9.9028 10.2138 10.2138 10.2144 10.2144 12.2815 12.2815 12.2878 12.2878 13.0074 13.0074 13.0087 13.0087 15.8972 15.8972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5553 0.5553 0.4975 0.4975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.7194 ( 6592 PWs) bands (ev): -54.5851 -54.5851 -54.5851 -54.5851 -30.6049 -30.6049 -30.6049 -30.6049 -28.3190 -28.3190 -28.3190 -28.3190 -27.7584 -27.7584 -27.7584 -27.7584 -14.2964 -14.2964 -14.2964 -14.2964 -12.1831 -12.1831 -12.1831 -12.1831 -11.9401 -11.9401 -11.9401 -11.9401 -11.7197 -11.7197 -11.7197 -11.7197 -10.3878 -10.3878 -10.3878 -10.3878 -1.4802 -1.4802 -1.4802 -1.4802 -0.5591 -0.5591 -0.5591 -0.5591 -0.3330 -0.3330 -0.3330 -0.3330 0.3182 0.3182 0.3182 0.3182 1.4105 1.4105 1.4105 1.4105 1.8996 1.8996 1.8996 1.8996 2.3026 2.3026 2.3026 2.3026 2.3840 2.3840 2.3840 2.3840 3.5768 3.5768 3.5768 3.5768 3.6889 3.6889 3.6889 3.6889 4.5238 4.5238 4.5238 4.5238 4.6447 4.6447 4.6447 4.6447 4.9702 4.9702 4.9702 4.9702 5.2381 5.2381 5.2381 5.2381 5.6831 5.6831 5.6831 5.6831 8.8573 8.8573 8.8573 8.8573 9.9931 9.9931 9.9931 9.9931 10.3509 10.3509 10.3509 10.3509 12.3128 12.3128 12.3128 12.3128 13.4562 13.4562 13.4562 13.4562 16.4545 16.4545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3528 0.3528 0.3528 0.3528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.8490 ev ! total energy = -631.88211883 Ry Harris-Foulkes estimate = -631.88211883 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -250.93238820 Ry hartree contribution = 174.76295448 Ry xc contribution = -123.09406635 Ry ewald contribution = -432.61784882 Ry smearing contrib. (-TS) = -0.00076995 Ry convergence has been achieved in 14 iterations Writing output data file MoPO5.save init_run : 3.60s CPU 3.72s WALL ( 1 calls) electrons : 158.90s CPU 160.52s WALL ( 1 calls) Called by init_run: wfcinit : 3.18s CPU 3.23s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 137.31s CPU 138.72s WALL ( 14 calls) sum_band : 19.82s CPU 20.00s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.09s CPU 0.09s WALL ( 15 calls) newd : 1.62s CPU 1.67s WALL ( 15 calls) mix_rho : 0.07s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.31s WALL ( 696 calls) cegterg : 133.50s CPU 134.77s WALL ( 336 calls) Called by sum_band: sum_band:bec : 2.04s CPU 2.05s WALL ( 336 calls) addusdens : 1.28s CPU 1.28s WALL ( 14 calls) Called by *egterg: h_psi : 84.53s CPU 85.29s WALL ( 1350 calls) s_psi : 6.19s CPU 6.19s WALL ( 1350 calls) g_psi : 0.14s CPU 0.16s WALL ( 990 calls) cdiaghg : 30.70s CPU 31.07s WALL ( 1326 calls) cegterg:over : 5.38s CPU 5.42s WALL ( 990 calls) cegterg:upda : 4.12s CPU 4.12s WALL ( 990 calls) cegterg:last : 1.54s CPU 1.58s WALL ( 336 calls) cdiaghg:chol : 1.92s CPU 1.92s WALL ( 1326 calls) cdiaghg:inve : 1.44s CPU 1.46s WALL ( 1326 calls) cdiaghg:para : 2.59s CPU 2.58s WALL ( 2652 calls) Called by h_psi: h_psi:vloc : 70.44s CPU 71.26s WALL ( 1350 calls) h_psi:vnl : 13.74s CPU 13.72s WALL ( 1350 calls) add_vuspsi : 7.05s CPU 6.98s WALL ( 1350 calls) General routines calbec : 9.12s CPU 9.18s WALL ( 1686 calls) fft : 0.16s CPU 0.19s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 78.10s CPU 79.18s WALL ( 517280 calls) interpolate : 0.07s CPU 0.09s WALL ( 116 calls) Parallel routines fft_scatter : 26.38s CPU 27.02s WALL ( 517845 calls) PWSCF : 2m47.62s CPU 2m51.40s WALL This run was terminated on: 20:56:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=