Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:46 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 90 42 12 6420 2074 309 Max 91 43 14 6425 2103 316 Sum 3241 1533 437 231179 75205 11267 bravais-lattice index = 14 lattice parameter (alat) = 6.8351 a.u. unit-cell volume = 532.5432 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 871.0000 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)= 6.835139 celldm(2)= 1.000000 celldm(3)= 1.667680 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 1.667680 ) 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 0.599635 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 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 Li 3.00 6.94100 Li( 1.00) Be 4.00 9.01220 Be( 1.00) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found (12 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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) 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 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 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 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 = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 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 = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -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 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 = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1499088), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2998176), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1499088), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2998176), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1499088), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2998176), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1499088), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2998176), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1499088), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2998176), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1499088), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2998176), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1499088), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2998176), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1499088), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2998176), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1499088), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2998176), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1499088), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2998176), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 231179 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 75205 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 536, 32) NL pseudopotentials 0.51 Mb ( 268, 124) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.05 Mb ( 6422) G-vector shells 0.02 Mb ( 2975) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.05 Mb ( 536, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.12 Mb ( 124, 2, 32) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 23.99016, renormalised to 24.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 47.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 3.0 total cpu time spent up to now is 10.7 secs total energy = -116.93452413 Ry Harris-Foulkes estimate = -116.98026818 Ry estimated scf accuracy < 0.08916564 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 3.3 total cpu time spent up to now is 14.6 secs total energy = -116.94238025 Ry Harris-Foulkes estimate = -116.97264668 Ry estimated scf accuracy < 0.05586342 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 2.6 total cpu time spent up to now is 18.2 secs total energy = -116.95690221 Ry Harris-Foulkes estimate = -116.96190498 Ry estimated scf accuracy < 0.01164384 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 2.5 total cpu time spent up to now is 21.6 secs total energy = -116.95937024 Ry Harris-Foulkes estimate = -116.95938866 Ry estimated scf accuracy < 0.00027615 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 5.6 total cpu time spent up to now is 25.9 secs total energy = -116.95942003 Ry Harris-Foulkes estimate = -116.95942332 Ry estimated scf accuracy < 0.00001029 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 3.3 total cpu time spent up to now is 29.9 secs total energy = -116.95942441 Ry Harris-Foulkes estimate = -116.95942476 Ry estimated scf accuracy < 0.00000080 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 2.1 total cpu time spent up to now is 33.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9389 PWs) bands (ev): -94.5195 -94.5195 -94.5167 -94.5167 -40.2669 -40.2669 -40.2593 -40.2593 -6.3147 -6.3147 -4.2658 -4.2658 0.7629 0.7629 2.7630 2.7630 2.7839 2.7839 5.3761 5.3761 5.8417 5.8417 5.8804 5.8804 7.5559 7.5559 8.2776 8.2776 9.0370 9.0370 10.0433 10.0433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1499 ( 9365 PWs) bands (ev): -94.5195 -94.5195 -94.5167 -94.5167 -40.2669 -40.2669 -40.2593 -40.2593 -6.2557 -6.2557 -4.4417 -4.4417 1.3576 1.3576 2.8205 2.8205 2.8413 2.8413 4.5778 4.5778 5.6050 5.6050 5.6423 5.6423 7.2283 7.2283 8.3666 8.3666 8.9049 8.9049 10.8159 10.8166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2998 ( 9404 PWs) bands (ev): -94.5195 -94.5195 -94.5167 -94.5167 -40.2668 -40.2668 -40.2593 -40.2593 -6.1880 -6.1880 -4.6153 -4.6153 2.5281 2.5281 2.8843 2.8843 2.9044 2.9044 3.2000 3.2000 5.3868 5.3868 5.4227 5.4227 7.0776 7.0776 8.5552 8.5552 8.6745 8.6745 11.4037 11.4037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 9390 PWs) bands (ev): -94.5194 -94.5194 -94.5168 -94.5168 -40.2663 -40.2663 -40.2595 -40.2595 -6.1587 -6.1587 -4.2060 -4.2060 0.8838 0.8838 1.8714 1.8714 2.9594 2.9594 4.7097 4.7097 5.2877 5.2877 5.8791 5.8791 7.9381 7.9381 9.1330 9.1330 9.5433 9.5433 10.2162 10.2164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1499 ( 9391 PWs) bands (ev): -94.5194 -94.5194 -94.5168 -94.5168 -40.2663 -40.2663 -40.2595 -40.2595 -6.1012 -6.1012 -4.3682 -4.3682 1.3550 1.3550 1.9786 1.9786 3.0159 3.0159 4.2067 4.2067 5.0476 5.0476 5.6715 5.6715 7.7205 7.7205 9.2189 9.2189 9.5362 9.5362 10.0184 10.0184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2998 ( 9368 PWs) bands (ev): -94.5194 -94.5194 -94.5168 -94.5168 -40.2663 -40.2663 -40.2595 -40.2595 -6.0352 -6.0352 -4.5300 -4.5300 1.8147 1.8147 2.3907 2.3907 3.0780 3.0780 3.5543 3.5543 4.5698 4.5698 5.4749 5.4749 7.6460 7.6460 9.3898 9.3898 9.4037 9.4037 10.7377 10.7377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 9404 PWs) bands (ev): -94.5190 -94.5190 -94.5172 -94.5172 -40.2649 -40.2649 -40.2601 -40.2601 -5.7112 -5.7112 -4.1510 -4.1510 0.6711 0.6711 1.1247 1.1247 3.1516 3.1516 3.4990 3.4990 4.5482 4.5482 5.7705 5.7705 8.3764 8.3764 9.7329 9.7329 10.1608 10.1608 10.9070 10.9070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1499 ( 9377 PWs) bands (ev): -94.5190 -94.5190 -94.5172 -94.5172 -40.2649 -40.2649 -40.2601 -40.2601 -5.6601 -5.6601 -4.2612 -4.2612 0.5290 0.5290 1.4792 1.4792 3.1353 3.1353 3.5513 3.5513 4.6905 4.6905 5.6566 5.6566 8.1355 8.1355 9.2139 9.2139 9.8957 9.8957 10.3779 10.3779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.2998 ( 9378 PWs) bands (ev): -94.5190 -94.5190 -94.5172 -94.5172 -40.2648 -40.2648 -40.2601 -40.2601 -5.6017 -5.6017 -4.3763 -4.3763 0.5023 0.5023 1.5731 1.5731 3.6082 3.6082 3.9214 3.9214 4.0155 4.0155 5.5386 5.5386 8.0641 8.0641 9.4928 9.4928 9.5302 9.5302 10.2694 10.2697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 9392 PWs) bands (ev): -94.5184 -94.5184 -94.5178 -94.5178 -40.2630 -40.2630 -40.2613 -40.2613 -5.0565 -5.0565 -4.4223 -4.4223 0.2962 0.2962 0.8035 0.8035 2.7933 2.7933 3.5541 3.5541 4.3184 4.3184 5.2088 5.2088 8.9321 8.9321 9.4708 9.4708 10.5513 10.5514 10.7784 11.0464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1499 ( 9392 PWs) bands (ev): -94.5184 -94.5184 -94.5178 -94.5178 -40.2630 -40.2630 -40.2613 -40.2613 -5.0256 -5.0256 -4.4469 -4.4469 0.0971 0.0971 0.6389 0.6389 3.2938 3.2938 4.0210 4.0210 4.3571 4.3571 5.2011 5.2011 8.7860 8.7860 9.2671 9.2671 9.5409 9.5409 10.0994 10.0994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.2998 ( 9376 PWs) bands (ev): -94.5184 -94.5184 -94.5178 -94.5178 -40.2630 -40.2630 -40.2613 -40.2613 -4.9909 -4.9909 -4.4755 -4.4755 -0.0398 -0.0398 0.4646 0.4646 4.1542 4.1542 4.2038 4.2038 4.3993 4.3993 5.1904 5.1904 8.3195 8.3195 8.7948 8.7948 9.0754 9.0754 9.4639 9.4640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 9409 PWs) bands (ev): -94.5192 -94.5192 -94.5170 -94.5170 -40.2658 -40.2658 -40.2596 -40.2596 -6.0033 -6.0033 -4.1401 -4.1401 1.0110 1.0110 1.9669 1.9669 2.1072 2.1072 4.6688 4.6688 4.7872 4.7872 5.3031 5.3031 8.9819 8.9819 8.9958 8.9958 10.1689 10.1689 10.3421 10.3422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1499 ( 9397 PWs) bands (ev): -94.5192 -94.5192 -94.5170 -94.5170 -40.2658 -40.2658 -40.2597 -40.2597 -5.9473 -5.9473 -4.2903 -4.2903 1.3991 1.3991 2.0696 2.0696 2.1847 2.1847 4.3200 4.3200 4.4157 4.4157 5.2661 5.2661 8.7612 8.7612 9.3950 9.3950 9.9748 9.9748 10.4617 10.4617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2998 ( 9374 PWs) bands (ev): -94.5192 -94.5192 -94.5170 -94.5170 -40.2658 -40.2658 -40.2597 -40.2597 -5.8831 -5.8831 -4.4415 -4.4415 1.7625 1.7625 2.2732 2.2732 2.3662 2.3662 3.8513 3.8513 4.1688 4.1688 4.9635 4.9635 8.6649 8.6649 9.7136 9.7137 10.1705 10.1705 10.4054 10.4054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 9409 PWs) bands (ev): -94.5189 -94.5189 -94.5173 -94.5173 -40.2645 -40.2645 -40.2602 -40.2602 -5.5584 -5.5584 -4.0639 -4.0639 0.8152 0.8152 1.2749 1.2749 2.4875 2.4875 3.1413 3.1413 4.6404 4.6404 4.7554 4.7554 8.9810 8.9810 9.4806 9.4806 9.9411 9.9411 11.0184 11.0185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1499 ( 9404 PWs) bands (ev): -94.5189 -94.5189 -94.5173 -94.5173 -40.2644 -40.2644 -40.2602 -40.2602 -5.5090 -5.5090 -4.1676 -4.1676 0.6807 0.6807 1.6153 1.6153 2.4611 2.4611 3.2529 3.2529 4.4694 4.4694 4.8299 4.8299 8.7352 8.7352 9.7151 9.7151 9.9267 9.9267 10.1937 10.1937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.2998 ( 9392 PWs) bands (ev): -94.5189 -94.5189 -94.5173 -94.5173 -40.2644 -40.2644 -40.2602 -40.2602 -5.4524 -5.4524 -4.2764 -4.2764 0.6497 0.6497 1.7138 1.7138 2.5370 2.5370 3.7057 3.7057 4.2232 4.2232 4.6011 4.6011 8.5926 8.5926 9.7366 9.7366 9.7565 9.7566 10.3292 10.3292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 9419 PWs) bands (ev): -94.5184 -94.5184 -94.5178 -94.5178 -40.2628 -40.2628 -40.2612 -40.2612 -4.9124 -4.9124 -4.3012 -4.3012 0.4204 0.4204 0.9404 0.9404 2.7435 2.7435 2.9938 2.9938 4.0163 4.0163 4.2371 4.2371 9.1978 9.1978 9.3554 9.3554 10.3075 10.3075 10.6212 10.6213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1499 ( 9408 PWs) bands (ev): -94.5184 -94.5184 -94.5178 -94.5178 -40.2628 -40.2628 -40.2612 -40.2612 -4.8829 -4.8829 -4.3255 -4.3255 0.2368 0.2368 0.7769 0.7769 3.0049 3.0049 3.4014 3.4014 4.1327 4.1327 4.3063 4.3063 8.5195 8.5195 9.1024 9.1024 10.0233 10.0233 10.4594 10.4594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2998 ( 9384 PWs) bands (ev): -94.5184 -94.5184 -94.5178 -94.5178 -40.2627 -40.2627 -40.2612 -40.2612 -4.8499 -4.8499 -4.3536 -4.3536 0.1081 0.1081 0.6095 0.6095 3.2182 3.2182 3.9191 3.9191 4.1734 4.1734 4.4213 4.4213 8.0685 8.0685 8.6256 8.6256 9.8161 9.8161 9.9971 9.9971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 9408 PWs) bands (ev): -94.5186 -94.5186 -94.5176 -94.5176 -40.2634 -40.2634 -40.2605 -40.2605 -5.1258 -5.1258 -3.9085 -3.9085 1.0745 1.0745 1.3483 1.3483 1.6204 1.6204 2.8197 2.8197 3.2379 3.2379 4.5638 4.5638 8.3219 8.3219 8.3243 8.3243 9.9566 9.9566 11.2576 11.2576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1499 ( 9407 PWs) bands (ev): -94.5186 -94.5186 -94.5176 -94.5176 -40.2634 -40.2634 -40.2605 -40.2605 -5.0828 -5.0828 -3.9855 -3.9855 1.0907 1.0907 1.1748 1.1748 1.8368 1.8368 2.9686 2.9686 3.1585 3.1585 4.5585 4.5585 8.1561 8.1561 9.0613 9.0613 9.3761 9.3761 11.2077 11.2077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.2998 ( 9410 PWs) bands (ev): -94.5187 -94.5187 -94.5176 -94.5176 -40.2634 -40.2634 -40.2605 -40.2605 -5.0339 -5.0339 -4.0677 -4.0677 0.9731 0.9731 1.2997 1.2997 1.8767 1.8767 2.6954 2.6954 3.7119 3.7119 4.4013 4.4013 7.8069 7.8069 9.1191 9.1191 10.8395 10.8449 10.8450 10.9280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 9392 PWs) bands (ev): -94.5183 -94.5183 -94.5179 -94.5179 -40.2621 -40.2621 -40.2611 -40.2611 -4.5186 -4.5186 -4.0079 -4.0079 0.6533 0.6533 1.1776 1.1776 1.8680 1.8680 2.3757 2.3757 3.1110 3.1110 3.8335 3.8335 7.9470 7.9470 8.1617 8.1617 9.2274 9.2274 9.8956 9.8956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1499 ( 9417 PWs) bands (ev): -94.5183 -94.5183 -94.5179 -94.5179 -40.2621 -40.2621 -40.2611 -40.2611 -4.4948 -4.4948 -4.0301 -4.0301 0.5823 0.5823 1.0675 1.0675 1.7971 1.7971 2.5501 2.5501 3.1996 3.1996 3.9715 3.9715 7.7684 7.7684 8.2852 8.2852 9.5434 9.5434 10.5403 10.5403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2998 ( 9428 PWs) bands (ev): -94.5183 -94.5183 -94.5179 -94.5179 -40.2621 -40.2621 -40.2611 -40.2611 -4.4682 -4.4682 -4.0553 -4.0553 0.5172 0.5172 0.9665 0.9665 1.8066 1.8066 2.5271 2.5271 3.4300 3.4300 4.0799 4.0799 7.6775 7.6775 8.4707 8.4707 10.0116 10.0116 10.4017 10.4017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 9422 PWs) bands (ev): -94.5182 -94.5182 -94.5180 -94.5180 -40.2615 -40.2615 -40.2611 -40.2611 -4.0338 -4.0338 -3.8082 -3.8082 0.4616 0.4616 0.7109 0.7109 1.8858 1.8858 2.4608 2.4608 2.6147 2.6147 3.3127 3.3127 7.5366 7.5366 7.7536 7.7536 8.3061 8.3061 8.7064 8.7064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1499 ( 9421 PWs) bands (ev): -94.5182 -94.5182 -94.5180 -94.5180 -40.2615 -40.2615 -40.2611 -40.2611 -4.0243 -4.0243 -3.8197 -3.8197 0.5714 0.5714 0.7813 0.7813 1.6463 1.6463 2.1891 2.1891 2.7328 2.7328 3.3066 3.3066 7.7283 7.7283 8.4355 8.4355 8.4943 8.4943 9.3718 9.3718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.2998 ( 9422 PWs) bands (ev): -94.5182 -94.5182 -94.5180 -94.5180 -40.2615 -40.2615 -40.2611 -40.2611 -4.0137 -4.0137 -3.8324 -3.8324 0.7166 0.7166 0.8890 0.8890 1.4119 1.4119 1.9011 1.9011 2.8123 2.8123 3.2929 3.2929 8.0611 8.0611 8.6243 8.6243 10.0767 10.0767 10.5686 10.5687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4632 ev ! total energy = -116.95942458 Ry Harris-Foulkes estimate = -116.95942458 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.07370997 Ry hartree contribution = 25.89934369 Ry xc contribution = -27.60840553 Ry ewald contribution = -58.17665276 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file LiBeP.save init_run : 1.98s CPU 2.16s WALL ( 1 calls) electrons : 28.36s CPU 29.57s WALL ( 1 calls) Called by init_run: wfcinit : 1.49s CPU 1.55s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 22.84s CPU 23.12s WALL ( 8 calls) sum_band : 4.61s CPU 5.07s WALL ( 8 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 8 calls) v_h : 0.00s CPU 0.01s WALL ( 8 calls) v_xc : 0.08s CPU 0.08s WALL ( 8 calls) newd : 0.80s CPU 1.32s WALL ( 8 calls) mix_rho : 0.04s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 510 calls) cegterg : 21.15s CPU 21.36s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.57s WALL ( 240 calls) addusdens : 0.70s CPU 1.13s WALL ( 8 calls) Called by *egterg: h_psi : 16.90s CPU 16.96s WALL ( 1037 calls) s_psi : 0.66s CPU 0.62s WALL ( 1037 calls) g_psi : 0.07s CPU 0.04s WALL ( 767 calls) cdiaghg : 2.95s CPU 3.02s WALL ( 977 calls) cegterg:over : 0.54s CPU 0.57s WALL ( 767 calls) cegterg:upda : 0.56s CPU 0.64s WALL ( 767 calls) cegterg:last : 0.15s CPU 0.17s WALL ( 240 calls) cdiaghg:chol : 0.13s CPU 0.20s WALL ( 977 calls) cdiaghg:inve : 0.07s CPU 0.05s WALL ( 977 calls) cdiaghg:para : 0.15s CPU 0.20s WALL ( 1954 calls) Called by h_psi: h_psi:vloc : 15.16s CPU 15.29s WALL ( 1037 calls) h_psi:vnl : 1.70s CPU 1.61s WALL ( 1037 calls) add_vuspsi : 0.82s CPU 0.74s WALL ( 1037 calls) General routines calbec : 1.16s CPU 1.12s WALL ( 1277 calls) fft : 0.17s CPU 0.17s WALL ( 242 calls) ffts : 0.02s CPU 0.02s WALL ( 64 calls) fftw : 16.58s CPU 16.62s WALL ( 102804 calls) interpolate : 0.06s CPU 0.07s WALL ( 64 calls) Parallel routines fft_scatter : 5.81s CPU 5.88s WALL ( 103110 calls) PWSCF : 33.23s CPU 35.95s WALL This run was terminated on: 14:24:22 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=