Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 6:51 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 73 38 11 1885 708 115 Max 74 39 12 1889 723 118 Sum 2629 1389 421 67931 25767 4203 bravais-lattice index = 14 lattice parameter (alat) = 10.0773 a.u. unit-cell volume = 680.4638 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 327.0000 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)= 10.077342 celldm(2)= 1.000000 celldm(3)= 0.664916 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 0.664916 ) 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 1.503948 ) PseudoPot. # 1 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) Y 11.00 88.90590 Y( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] 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 =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1879935), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.3759871), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.5639806), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.7519742), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.1879935), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.3759871), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.5639806), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.7519742), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.1879935), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.3759871), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.5639806), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.7519742), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.1879935), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.3759871), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.5639806), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.7519742), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.1879935), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.3759871), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.5639806), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.7519742), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.1879935), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.3759871), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.5639806), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.7519742), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.1250000), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.3750000), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 Dense grid: 67931 G-vectors FFT dimensions: ( 60, 60, 40) Smooth grid: 25767 G-vectors FFT dimensions: ( 45, 45, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 188, 60) NL pseudopotentials 0.26 Mb ( 94, 180) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1889) G-vector shells 0.01 Mb ( 921) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 188, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.33 Mb ( 180, 2, 60) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 49.99057, renormalised to 50.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 38.0 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.0 secs total energy = -241.58966042 Ry Harris-Foulkes estimate = -242.89021428 Ry estimated scf accuracy < 1.78678688 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 3.9 total cpu time spent up to now is 11.2 secs total energy = -241.92051582 Ry Harris-Foulkes estimate = -242.71849209 Ry estimated scf accuracy < 1.55844545 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 2.8 total cpu time spent up to now is 14.5 secs total energy = -242.30140541 Ry Harris-Foulkes estimate = -242.31305247 Ry estimated scf accuracy < 0.02637681 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-05, avg # of iterations = 5.0 total cpu time spent up to now is 18.9 secs total energy = -242.30810961 Ry Harris-Foulkes estimate = -242.30875751 Ry estimated scf accuracy < 0.00184575 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-06, avg # of iterations = 5.0 total cpu time spent up to now is 23.2 secs total energy = -242.30853785 Ry Harris-Foulkes estimate = -242.30853751 Ry estimated scf accuracy < 0.00012648 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 2.7 total cpu time spent up to now is 26.8 secs total energy = -242.30855079 Ry Harris-Foulkes estimate = -242.30855837 Ry estimated scf accuracy < 0.00001350 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 2.8 total cpu time spent up to now is 30.2 secs total energy = -242.30855358 Ry Harris-Foulkes estimate = -242.30855358 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-10, avg # of iterations = 4.1 total cpu time spent up to now is 34.4 secs total energy = -242.30855365 Ry Harris-Foulkes estimate = -242.30855366 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-11, avg # of iterations = 2.9 total cpu time spent up to now is 37.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3297 PWs) bands (ev): -30.2748 -30.2748 -30.2470 -30.2470 -11.3904 -11.3904 -11.2541 -11.2541 -10.0887 -10.0887 -9.8862 -9.8862 -9.8489 -9.8489 -9.8034 -9.8034 -3.6722 -3.6722 -1.7062 -1.7062 0.2073 0.2073 0.2799 0.2799 2.9811 2.9811 4.0393 4.0393 4.2670 4.2670 5.1597 5.1597 5.2006 5.2006 7.5731 7.5731 9.2542 9.2542 9.2617 9.2617 9.7567 9.7567 10.4012 10.4012 10.4132 10.4132 10.5340 10.5340 11.5197 11.5197 13.3930 13.3930 14.0440 14.0440 14.0684 14.0684 14.1817 14.1817 14.9676 14.9677 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 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 0.1880 ( 3238 PWs) bands (ev): -30.2701 -30.2701 -30.2425 -30.2425 -11.3958 -11.3958 -11.2773 -11.2773 -10.0683 -10.0683 -9.9341 -9.9341 -9.9084 -9.9084 -9.7918 -9.7918 -3.5321 -3.5321 -1.6578 -1.6578 0.1321 0.1321 0.1939 0.1939 3.0590 3.0590 4.0996 4.0996 4.4756 4.4756 5.0737 5.0737 5.1079 5.1079 6.9917 6.9917 9.2652 9.2652 9.2894 9.2894 9.7785 9.7785 9.8302 9.8302 10.3730 10.3730 10.3836 10.3836 12.1633 12.1633 12.6320 12.6320 14.0888 14.0888 14.1182 14.1182 14.4400 14.4400 15.7408 15.7408 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 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3760 ( 3230 PWs) bands (ev): -30.2588 -30.2588 -30.2318 -30.2318 -11.4156 -11.4156 -11.3436 -11.3436 -10.0377 -10.0377 -10.0302 -10.0302 -10.0183 -10.0183 -9.7634 -9.7634 -3.1907 -3.1907 -1.5357 -1.5357 -0.0471 -0.0471 -0.0112 -0.0112 3.2630 3.2630 4.2446 4.2446 4.8694 4.8694 4.8893 4.8893 4.9904 4.9904 5.9208 5.9208 8.6192 8.6192 9.2996 9.2996 9.3613 9.3613 10.0211 10.0211 10.3223 10.3223 10.3307 10.3307 11.1816 11.1816 13.5576 13.5576 14.2601 14.2601 14.2990 14.2990 15.9910 15.9911 16.0902 16.0903 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 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 0.5640 ( 3246 PWs) bands (ev): -30.2475 -30.2475 -30.2210 -30.2210 -11.4462 -11.4462 -11.4239 -11.4239 -10.1248 -10.1248 -10.1231 -10.1231 -9.9672 -9.9672 -9.7346 -9.7346 -2.8374 -2.8374 -1.4053 -1.4053 -0.2233 -0.2233 -0.2126 -0.2126 3.4966 3.4966 4.3977 4.3977 4.6719 4.6719 4.6774 4.6774 5.0376 5.0376 5.5226 5.5226 7.7758 7.7758 9.3454 9.3454 9.4414 9.4414 10.1633 10.1633 10.2365 10.2365 10.2919 10.2919 10.2993 10.2993 14.5761 14.5761 14.6271 14.6271 15.2090 15.2090 16.1580 16.1580 16.1932 16.1932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7520 ( 3230 PWs) bands (ev): -30.2428 -30.2428 -30.2165 -30.2165 -11.4621 -11.4621 -11.4609 -11.4609 -10.1560 -10.1560 -10.1538 -10.1538 -9.9457 -9.9457 -9.7226 -9.7226 -2.6848 -2.6848 -1.3484 -1.3484 -0.2955 -0.2955 -0.2951 -0.2951 3.6050 3.6050 4.5034 4.5034 4.5913 4.5913 4.5915 4.5915 4.6565 4.6565 5.7501 5.7501 7.4706 7.4706 9.3677 9.3677 9.4774 9.4774 9.7904 9.7904 10.2842 10.2842 10.2913 10.2913 10.3346 10.3346 14.8449 14.8449 14.9041 14.9041 15.7318 15.7318 15.7627 15.7629 16.2101 16.2103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 3245 PWs) bands (ev): -30.2721 -30.2721 -30.2496 -30.2496 -11.3782 -11.3782 -11.2677 -11.2677 -10.0661 -10.0661 -9.8849 -9.8849 -9.8557 -9.8557 -9.8356 -9.8356 -3.4986 -3.4986 -1.8893 -1.8893 0.1940 0.1940 0.2835 0.2835 2.7559 2.7559 3.4322 3.4322 4.7298 4.7298 5.7347 5.7347 5.8420 5.8420 7.5880 7.5880 8.6834 8.6834 9.1854 9.1854 9.4405 9.4405 9.9457 9.9457 9.9948 9.9948 11.1436 11.1436 11.6910 11.6910 12.9566 12.9566 13.8345 13.8345 14.3646 14.3646 14.7537 14.7537 14.9773 14.9773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1880 ( 3241 PWs) bands (ev): -30.2674 -30.2674 -30.2451 -30.2451 -11.3848 -11.3848 -11.2887 -11.2887 -10.0466 -10.0466 -9.9333 -9.9333 -9.9145 -9.9145 -9.8218 -9.8218 -3.3754 -3.3754 -1.8638 -1.8638 0.1770 0.1770 0.2259 0.2259 2.7966 2.7966 3.4807 3.4807 4.8658 4.8658 5.6836 5.6836 5.7663 5.7663 7.0674 7.0674 8.5206 8.5206 9.1954 9.1954 9.4102 9.4102 9.8836 9.8836 10.0476 10.0476 10.7103 10.7103 12.1321 12.1321 12.2758 12.2758 14.3272 14.3272 14.7251 14.7251 14.8374 14.8374 15.1384 15.1384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.3760 ( 3243 PWs) bands (ev): -30.2562 -30.2562 -30.2343 -30.2343 -11.4079 -11.4079 -11.3494 -11.3494 -10.0412 -10.0412 -10.0339 -10.0339 -9.9951 -9.9951 -9.7906 -9.7906 -3.0787 -3.0787 -1.8061 -1.8061 0.0471 0.0471 0.1676 0.1676 2.8874 2.8874 3.6018 3.6018 5.2281 5.2281 5.5808 5.5808 5.5933 5.5933 6.0873 6.0873 8.0397 8.0397 9.2351 9.2351 9.3827 9.3827 9.6955 9.6955 10.1494 10.1494 10.1950 10.1950 11.0570 11.0570 13.5407 13.5407 14.1827 14.1827 14.6741 14.6741 15.8306 15.8306 16.0268 16.0270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.5640 ( 3247 PWs) bands (ev): -30.2450 -30.2450 -30.2235 -30.2235 -11.4422 -11.4422 -11.4238 -11.4238 -10.1275 -10.1275 -10.1253 -10.1253 -9.9471 -9.9471 -9.7591 -9.7591 -2.7790 -2.7790 -1.7559 -1.7559 -0.1100 -0.1100 0.1335 0.1335 2.9659 2.9659 3.7412 3.7412 5.2353 5.2353 5.4394 5.4394 5.5431 5.5431 5.6478 5.6478 7.4886 7.4886 9.3100 9.3100 9.3819 9.3819 9.4553 9.4553 10.0134 10.0134 10.2363 10.2363 10.2532 10.2532 13.7071 13.7071 14.9053 14.9053 15.2257 15.2257 16.2073 16.2073 16.2974 16.2974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.7520 ( 3254 PWs) bands (ev): -30.2403 -30.2403 -30.2190 -30.2190 -11.4597 -11.4597 -11.4585 -11.4585 -10.1583 -10.1583 -10.1561 -10.1561 -9.9263 -9.9263 -9.7459 -9.7459 -2.6526 -2.6526 -1.7380 -1.7380 -0.1751 -0.1751 0.1208 0.1208 2.9942 2.9942 3.8181 3.8181 4.9038 4.9038 5.3673 5.3673 5.5445 5.5445 5.8426 5.8426 7.2508 7.2508 9.2975 9.2975 9.3576 9.3576 9.4138 9.4138 9.9680 9.9680 9.9772 9.9772 10.2704 10.2704 13.5270 13.5270 15.1948 15.1948 15.8750 15.8750 16.1872 16.1872 16.3177 16.3177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 3219 PWs) bands (ev): -30.2650 -30.2650 -30.2565 -30.2565 -11.3452 -11.3452 -11.3029 -11.3029 -10.0029 -10.0029 -9.9160 -9.9160 -9.8795 -9.8795 -9.8679 -9.8679 -3.0286 -3.0286 -2.4086 -2.4086 0.2555 0.2555 0.3167 0.3167 2.5076 2.5076 2.7318 2.7318 5.8928 5.8928 6.5705 6.5705 6.7872 6.7872 7.7041 7.7041 7.8597 7.8597 8.0501 8.0501 9.1617 9.1617 9.1829 9.1829 9.9720 9.9720 10.7713 10.7713 12.3265 12.3265 13.4023 13.4023 13.7508 13.7508 14.6528 14.6528 14.8408 14.8408 14.9707 14.9707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1880 ( 3240 PWs) bands (ev): -30.2605 -30.2605 -30.2520 -30.2520 -11.3555 -11.3555 -11.3187 -11.3187 -9.9875 -9.9875 -9.9313 -9.9313 -9.9275 -9.9275 -9.8918 -9.8918 -2.9491 -2.9491 -2.3766 -2.3766 0.2808 0.2808 0.3037 0.3037 2.5410 2.5410 2.7841 2.7841 5.8639 5.8639 6.4443 6.4443 6.7882 6.7882 7.2986 7.2986 7.8358 7.8358 7.9704 7.9704 9.1290 9.1290 9.1415 9.1415 9.9627 9.9627 10.5948 10.5948 12.7764 12.7764 12.8315 12.8315 13.8376 13.8376 14.0508 14.0508 15.2433 15.2433 15.4554 15.4554 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 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 0.4000 0.3760 ( 3246 PWs) bands (ev): -30.2494 -30.2494 -30.2411 -30.2411 -11.3884 -11.3884 -11.3658 -11.3658 -10.0440 -10.0440 -10.0402 -10.0402 -9.9360 -9.9360 -9.8584 -9.8584 -2.7650 -2.7650 -2.3066 -2.3066 0.2366 0.2366 0.3511 0.3511 2.6255 2.6255 2.9289 2.9289 5.8316 5.8316 6.1046 6.1046 6.6725 6.6725 6.8179 6.8179 7.3551 7.3551 8.0760 8.0760 9.0848 9.0848 9.1287 9.1287 9.8828 9.8828 10.1715 10.1715 11.6553 11.6553 12.9326 12.9326 14.0791 14.0791 14.8945 14.8945 15.5406 15.5406 16.1146 16.1148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.5640 ( 3258 PWs) bands (ev): -30.2383 -30.2383 -30.2301 -30.2301 -11.4334 -11.4334 -11.4261 -11.4261 -10.1315 -10.1315 -10.1292 -10.1292 -9.8924 -9.8924 -9.8207 -9.8207 -2.5909 -2.5909 -2.2458 -2.2458 0.1677 0.1677 0.3886 0.3886 2.7127 2.7127 3.1038 3.1038 5.7393 5.7393 5.9068 5.9068 6.1940 6.1940 6.7538 6.7538 6.9886 6.9886 8.1855 8.1855 9.1757 9.1757 9.1868 9.1868 9.6842 9.6842 9.6926 9.6926 10.8587 10.8587 12.1269 12.1269 15.5728 15.5728 15.6810 15.6810 16.1783 16.1784 16.4831 16.4831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.7520 ( 3248 PWs) bands (ev): -30.2337 -30.2337 -30.2256 -30.2256 -11.4555 -11.4555 -11.4549 -11.4549 -10.1615 -10.1615 -10.1603 -10.1603 -9.8736 -9.8736 -9.8048 -9.8048 -2.5213 -2.5213 -2.2231 -2.2231 0.1362 0.1362 0.3980 0.3980 2.7491 2.7491 3.1876 3.1876 5.5857 5.5857 6.0149 6.0149 6.0295 6.0295 6.5045 6.5045 7.0091 7.0091 8.2379 8.2379 9.3247 9.3247 9.3633 9.3633 9.3722 9.3722 9.4546 9.4546 10.5621 10.5621 11.8265 11.8265 16.0084 16.0084 16.1961 16.1961 16.4964 16.4964 16.5528 16.5528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 3231 PWs) bands (ev): -30.2699 -30.2699 -30.2517 -30.2517 -11.3700 -11.3700 -11.2804 -11.2804 -10.0529 -10.0529 -9.8998 -9.8998 -9.8768 -9.8768 -9.8206 -9.8206 -3.3325 -3.3325 -1.9572 -1.9572 -0.1905 -0.1905 0.3948 0.3948 2.5948 2.5948 3.7336 3.7336 4.9708 4.9708 5.4859 5.4859 6.6296 6.6296 7.5797 7.5797 8.3446 8.3446 8.9420 8.9420 9.0185 9.0185 9.6652 9.6652 10.0776 10.0776 11.2790 11.2790 11.7513 11.7513 13.1270 13.1270 13.9121 13.9121 14.1223 14.1223 14.3780 14.3780 15.0435 15.0435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1880 ( 3244 PWs) bands (ev): -30.2653 -30.2653 -30.2472 -30.2472 -11.3774 -11.3774 -11.2995 -11.2995 -10.0383 -10.0383 -9.9359 -9.9359 -9.9213 -9.9213 -9.8278 -9.8278 -3.2259 -3.2259 -1.9510 -1.9510 -0.1694 -0.1694 0.3796 0.3796 2.6038 2.6038 3.7912 3.7912 5.0411 5.0411 5.4471 5.4471 6.5740 6.5740 7.1368 7.1368 8.2092 8.2092 8.9033 8.9033 9.0417 9.0417 9.4867 9.4867 10.1399 10.1399 10.8302 10.8302 11.9952 11.9952 12.5811 12.5811 14.1656 14.1656 14.5733 14.5733 15.0487 15.0487 15.2536 15.2536 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 0.2143 0.2143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.3760 ( 3233 PWs) bands (ev): -30.2541 -30.2541 -30.2364 -30.2364 -11.4029 -11.4029 -11.3551 -11.3551 -10.0559 -10.0559 -10.0427 -10.0427 -9.9626 -9.9626 -9.8053 -9.8053 -2.9748 -2.9748 -1.9432 -1.9432 -0.1384 -0.1384 0.3520 0.3520 2.6405 2.6405 3.9320 3.9320 5.0876 5.0876 5.4986 5.4986 6.1925 6.1925 6.5468 6.5468 7.8326 7.8326 8.8621 8.8621 9.0869 9.0869 9.1791 9.1791 10.1532 10.1532 10.1949 10.1949 11.1864 11.1864 13.6353 13.6353 14.1806 14.1806 14.9180 14.9180 15.3655 15.3655 16.0876 16.0876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.5640 ( 3250 PWs) bands (ev): -30.2429 -30.2429 -30.2255 -30.2255 -11.4397 -11.4397 -11.4245 -11.4245 -10.1330 -10.1330 -10.1313 -10.1313 -9.9247 -9.9247 -9.7743 -9.7743 -2.7312 -2.7312 -1.9470 -1.9470 -0.1335 -0.1335 0.3436 0.3436 2.7038 2.7038 4.0779 4.0779 4.9638 4.9638 5.4491 5.4491 5.7684 5.7684 6.4913 6.4913 7.4028 7.4028 8.8612 8.8612 8.9083 8.9083 9.1604 9.1604 9.5999 9.5999 10.2330 10.2330 10.6223 10.6223 13.7504 13.7504 14.5417 14.5417 15.2701 15.2701 16.1986 16.1986 16.5001 16.5003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.7520 ( 3244 PWs) bands (ev): -30.2382 -30.2382 -30.2210 -30.2210 -11.4585 -11.4585 -11.4571 -11.4571 -10.1627 -10.1627 -10.1613 -10.1613 -9.9057 -9.9057 -9.7608 -9.7608 -2.6321 -2.6321 -1.9523 -1.9523 -0.1384 -0.1384 0.3478 0.3478 2.7415 2.7415 4.1431 4.1431 4.8975 4.8975 5.1413 5.1413 5.9174 5.9174 6.4976 6.4976 7.2153 7.2153 8.7327 8.7327 8.9229 8.9229 9.2421 9.2421 9.3207 9.3207 10.2563 10.2563 10.4525 10.4525 13.5198 13.5198 14.4794 14.4794 16.0694 16.0694 16.4509 16.4509 16.5160 16.5160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 3216 PWs) bands (ev): -30.2642 -30.2642 -30.2572 -30.2572 -11.3461 -11.3461 -11.3117 -11.3117 -10.0161 -10.0161 -9.9618 -9.9618 -9.8549 -9.8549 -9.8297 -9.8297 -2.8843 -2.8843 -2.3200 -2.3200 -0.2658 -0.2658 0.0756 0.0756 2.8106 2.8106 3.3541 3.3541 5.9358 5.9358 6.2546 6.2546 7.0603 7.0603 7.6175 7.6175 7.6389 7.6389 7.8856 7.8856 8.7151 8.7151 9.3775 9.3775 10.1681 10.1681 10.8424 10.8424 12.1775 12.1775 12.9772 12.9772 14.2007 14.2007 14.8072 14.8072 14.9329 14.9329 15.2848 15.2848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1880 ( 3229 PWs) bands (ev): -30.2596 -30.2596 -30.2527 -30.2527 -11.3562 -11.3562 -11.3262 -11.3262 -10.0147 -10.0147 -9.9777 -9.9777 -9.8899 -9.8899 -9.8524 -9.8524 -2.8224 -2.8224 -2.3096 -2.3096 -0.2058 -0.2058 0.1110 0.1110 2.8176 2.8176 3.3820 3.3820 5.9274 5.9274 6.1910 6.1910 7.0507 7.0507 7.2617 7.2617 7.7132 7.7132 7.7609 7.7609 8.6683 8.6683 9.2780 9.2780 9.9905 9.9905 10.4588 10.4588 12.6219 12.6219 13.3198 13.3198 13.3982 13.3982 14.4912 14.4912 15.4779 15.4779 15.7175 15.7176 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 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.3760 ( 3249 PWs) bands (ev): -30.2486 -30.2486 -30.2418 -30.2418 -11.3888 -11.3888 -11.3703 -11.3703 -10.0656 -10.0656 -10.0585 -10.0585 -9.9047 -9.9047 -9.8468 -9.8468 -2.6885 -2.6885 -2.2962 -2.2962 -0.0707 -0.0707 0.2070 0.2070 2.8494 2.8494 3.4545 3.4545 5.8671 5.8671 6.0610 6.0610 6.6203 6.6203 7.1239 7.1239 7.3691 7.3691 7.7844 7.7844 8.6161 8.6161 9.0630 9.0630 9.6599 9.6599 9.8419 9.8419 12.0945 12.0945 13.2950 13.2950 14.0064 14.0064 14.6969 14.6969 15.7117 15.7117 16.1963 16.1963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.5640 ( 3247 PWs) bands (ev): -30.2375 -30.2375 -30.2309 -30.2309 -11.4338 -11.4338 -11.4277 -11.4277 -10.1416 -10.1416 -10.1398 -10.1398 -9.8729 -9.8729 -9.8162 -9.8162 -2.5762 -2.5762 -2.2982 -2.2982 0.0492 0.0492 0.3212 0.3212 2.9056 2.9056 3.5372 3.5372 5.7366 5.7366 6.0475 6.0475 6.0760 6.0760 6.8890 6.8890 7.2581 7.2581 7.8589 7.8589 8.6512 8.6512 8.8020 8.8020 9.2331 9.2331 9.5531 9.5531 11.4431 11.4431 12.5763 12.5763 15.3921 15.3921 15.5004 15.5004 15.9871 15.9871 16.6149 16.6151 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 0.2806 0.2806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.7520 ( 3254 PWs) bands (ev): -30.2329 -30.2329 -30.2263 -30.2263 -11.4561 -11.4561 -11.4554 -11.4554 -10.1694 -10.1694 -10.1691 -10.1691 -9.8565 -9.8565 -9.8017 -9.8017 -2.5360 -2.5360 -2.3033 -2.3033 0.0943 0.0943 0.3747 0.3747 2.9370 2.9370 3.5758 3.5758 5.7175 5.7175 5.7986 5.7986 6.1097 6.1097 6.6727 6.6727 7.3061 7.3061 7.9048 7.9048 8.5986 8.5986 8.7975 8.7975 8.9569 8.9569 9.5384 9.5384 11.2016 11.2016 12.2837 12.2837 15.3152 15.3152 16.4418 16.4418 16.4948 16.4948 16.7675 16.7675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 3207 PWs) bands (ev): -30.2620 -30.2620 -30.2593 -30.2593 -11.3434 -11.3434 -11.3302 -11.3302 -10.0257 -10.0257 -10.0080 -10.0080 -9.8176 -9.8176 -9.8050 -9.8050 -2.5178 -2.5178 -2.2318 -2.2318 -0.7511 -0.7511 -0.5272 -0.5272 3.5627 3.5627 4.0010 4.0010 5.6396 5.6396 6.3511 6.3511 6.9545 6.9545 7.5581 7.5581 7.6409 7.6409 7.8158 7.8158 8.1915 8.1915 8.8727 8.8727 10.5420 10.5420 10.8221 10.8221 12.2330 12.2330 12.5451 12.5451 15.2477 15.2477 15.4334 15.4334 15.4810 15.4810 15.9244 15.9247 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 0.7944 0.7944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1880 ( 3226 PWs) bands (ev): -30.2574 -30.2574 -30.2548 -30.2548 -11.3537 -11.3537 -11.3421 -11.3421 -10.0341 -10.0341 -10.0214 -10.0214 -9.8446 -9.8446 -9.8289 -9.8289 -2.5068 -2.5068 -2.2608 -2.2608 -0.6250 -0.6250 -0.4305 -0.4305 3.5450 3.5450 3.9843 3.9843 5.6851 5.6851 6.4048 6.4048 6.8721 6.8721 7.3837 7.3837 7.5398 7.5398 7.6615 7.6615 8.2792 8.2792 8.8573 8.8573 10.0196 10.0196 10.1975 10.1975 12.7031 12.7031 12.9925 12.9925 14.3225 14.3225 15.0763 15.0763 15.9109 15.9109 16.0725 16.0725 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 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 0.4000 0.3760 ( 3227 PWs) bands (ev): -30.2464 -30.2464 -30.2438 -30.2438 -11.3871 -11.3871 -11.3799 -11.3799 -10.0878 -10.0878 -10.0841 -10.0841 -9.8598 -9.8598 -9.8389 -9.8389 -2.5016 -2.5016 -2.3352 -2.3352 -0.3199 -0.3199 -0.1738 -0.1738 3.5162 3.5162 3.9525 3.9525 5.7721 5.7721 6.5445 6.5445 6.6469 6.6469 7.0036 7.0036 7.2958 7.2958 7.3709 7.3709 8.4340 8.4340 8.7719 8.7719 9.2249 9.2249 9.2477 9.2477 12.8875 12.8875 13.4250 13.4250 14.1567 14.1567 14.6445 14.6445 15.9480 15.9480 16.4158 16.4160 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 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 0.4000 0.5640 ( 3233 PWs) bands (ev): -30.2354 -30.2354 -30.2328 -30.2328 -11.4337 -11.4337 -11.4312 -11.4312 -10.1561 -10.1561 -10.1550 -10.1550 -9.8376 -9.8376 -9.8165 -9.8165 -2.5213 -2.5213 -2.4161 -2.4161 -0.0103 -0.0103 0.1160 0.1160 3.5103 3.5103 3.9352 3.9352 5.8013 5.8013 6.4325 6.4325 6.5459 6.5459 6.7675 6.7675 7.0464 7.0464 7.2116 7.2116 8.1284 8.1284 8.3806 8.3806 8.7696 8.7696 9.2065 9.2065 12.2763 12.2763 12.8557 12.8557 15.3972 15.3972 15.5797 15.5797 15.7242 15.7242 16.3715 16.3715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.7520 ( 3254 PWs) bands (ev): -30.2308 -30.2308 -30.2283 -30.2283 -11.4569 -11.4569 -11.4565 -11.4565 -10.1816 -10.1816 -10.1815 -10.1815 -9.8242 -9.8242 -9.8036 -9.8036 -2.5354 -2.5354 -2.4515 -2.4515 0.1203 0.1203 0.2468 0.2468 3.5158 3.5158 3.9329 3.9329 5.7879 5.7879 6.3621 6.3621 6.3799 6.3799 6.8315 6.8315 6.9395 6.9395 7.1954 7.1954 7.7999 7.7999 8.1913 8.1913 8.7856 8.7856 9.2774 9.2774 12.0180 12.0180 12.5581 12.5581 15.2989 15.2989 16.4309 16.4310 16.6393 16.6393 16.7912 16.7913 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 0.5976 0.5976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.5634 ev ! total energy = -242.30855366 Ry Harris-Foulkes estimate = -242.30855366 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -4.09927743 Ry hartree contribution = 29.56451678 Ry xc contribution = -66.71058611 Ry ewald contribution = -201.06301090 Ry smearing contrib. (-TS) = -0.00019600 Ry convergence has been achieved in 9 iterations Writing output data file YxBCx2.save init_run : 1.78s CPU 2.16s WALL ( 1 calls) electrons : 32.45s CPU 34.14s WALL ( 1 calls) Called by init_run: wfcinit : 1.51s CPU 1.68s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 27.94s CPU 29.19s WALL ( 9 calls) sum_band : 3.98s CPU 4.04s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.48s CPU 0.50s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.07s WALL ( 570 calls) cegterg : 27.02s CPU 27.52s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.78s WALL ( 270 calls) addusdens : 0.30s CPU 0.31s WALL ( 9 calls) Called by *egterg: h_psi : 15.98s CPU 16.31s WALL ( 1242 calls) s_psi : 1.18s CPU 1.15s WALL ( 1242 calls) g_psi : 0.05s CPU 0.03s WALL ( 942 calls) cdiaghg : 8.82s CPU 8.88s WALL ( 1212 calls) cegterg:over : 0.77s CPU 0.86s WALL ( 942 calls) cegterg:upda : 0.64s CPU 0.70s WALL ( 942 calls) cegterg:last : 0.19s CPU 0.23s WALL ( 270 calls) cdiaghg:chol : 0.52s CPU 0.51s WALL ( 1212 calls) cdiaghg:inve : 0.38s CPU 0.32s WALL ( 1212 calls) cdiaghg:para : 0.48s CPU 0.54s WALL ( 2424 calls) Called by h_psi: h_psi:vloc : 13.04s CPU 13.30s WALL ( 1242 calls) h_psi:vnl : 2.90s CPU 2.96s WALL ( 1242 calls) add_vuspsi : 1.40s CPU 1.44s WALL ( 1242 calls) General routines calbec : 1.93s CPU 1.96s WALL ( 1512 calls) fft : 0.08s CPU 0.09s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 14.06s CPU 14.25s WALL ( 225600 calls) interpolate : 0.03s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 5.73s CPU 6.13s WALL ( 225970 calls) PWSCF : 37.07s CPU 43.23s WALL This run was terminated on: 16: 7:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=