Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:56:56 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 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 69 41 12 1497 693 110 Max 71 42 13 1498 701 113 Sum 2509 1489 437 53909 25065 4009 bravais-lattice index = 14 lattice parameter (alat) = 9.1841 a.u. unit-cell volume = 441.5184 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 9.184068 celldm(2)= 1.000000 celldm(3)= 0.569959 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 0.569959 ) 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 1.754513 ) 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f 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 1273 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) W 14.00 183.84000 W( 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 ) ( 0.5000000 ) 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 ) ( 0.2849794 ) 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 ) ( 0.5000000 ) 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 ) ( 0.2849794 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2849794 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2849794 ) 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 ) ( 0.5000000 ) 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 ) ( 0.2849794 ) 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 ) ( 0.5000000 ) 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 ) ( 0.2849794 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2849794 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2849794 ) 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 = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1949458), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.3898917), wk = 0.0088889 k( 4) = ( 0.0000000 0.0000000 0.5848375), wk = 0.0088889 k( 5) = ( 0.0000000 0.0000000 0.7797834), wk = 0.0088889 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.2000000 0.1949458), wk = 0.0355556 k( 8) = ( 0.0000000 0.2000000 0.3898917), wk = 0.0355556 k( 9) = ( 0.0000000 0.2000000 0.5848375), wk = 0.0355556 k( 10) = ( 0.0000000 0.2000000 0.7797834), wk = 0.0355556 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0177778 k( 12) = ( 0.0000000 0.4000000 0.1949458), wk = 0.0355556 k( 13) = ( 0.0000000 0.4000000 0.3898917), wk = 0.0355556 k( 14) = ( 0.0000000 0.4000000 0.5848375), wk = 0.0355556 k( 15) = ( 0.0000000 0.4000000 0.7797834), wk = 0.0355556 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0177778 k( 17) = ( 0.2000000 0.2000000 0.1949458), wk = 0.0355556 k( 18) = ( 0.2000000 0.2000000 0.3898917), wk = 0.0355556 k( 19) = ( 0.2000000 0.2000000 0.5848375), wk = 0.0355556 k( 20) = ( 0.2000000 0.2000000 0.7797834), wk = 0.0355556 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0355556 k( 22) = ( 0.2000000 0.4000000 0.1949458), wk = 0.0711111 k( 23) = ( 0.2000000 0.4000000 0.3898917), wk = 0.0711111 k( 24) = ( 0.2000000 0.4000000 0.5848375), wk = 0.0711111 k( 25) = ( 0.2000000 0.4000000 0.7797834), wk = 0.0711111 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0177778 k( 27) = ( 0.4000000 0.4000000 0.1949458), wk = 0.0355556 k( 28) = ( 0.4000000 0.4000000 0.3898917), wk = 0.0355556 k( 29) = ( 0.4000000 0.4000000 0.5848375), wk = 0.0355556 k( 30) = ( 0.4000000 0.4000000 0.7797834), wk = 0.0355556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0088889 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0088889 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0088889 k( 6) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.2000000 0.1111111), wk = 0.0355556 k( 8) = ( 0.0000000 0.2000000 0.2222222), wk = 0.0355556 k( 9) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0355556 k( 10) = ( 0.0000000 0.2000000 0.4444444), wk = 0.0355556 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0177778 k( 12) = ( 0.0000000 0.4000000 0.1111111), wk = 0.0355556 k( 13) = ( 0.0000000 0.4000000 0.2222222), wk = 0.0355556 k( 14) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0355556 k( 15) = ( 0.0000000 0.4000000 0.4444444), wk = 0.0355556 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0177778 k( 17) = ( 0.2000000 0.2000000 0.1111111), wk = 0.0355556 k( 18) = ( 0.2000000 0.2000000 0.2222222), wk = 0.0355556 k( 19) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0355556 k( 20) = ( 0.2000000 0.2000000 0.4444444), wk = 0.0355556 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0355556 k( 22) = ( 0.2000000 0.4000000 0.1111111), wk = 0.0711111 k( 23) = ( 0.2000000 0.4000000 0.2222222), wk = 0.0711111 k( 24) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0711111 k( 25) = ( 0.2000000 0.4000000 0.4444444), wk = 0.0711111 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0177778 k( 27) = ( 0.4000000 0.4000000 0.1111111), wk = 0.0355556 k( 28) = ( 0.4000000 0.4000000 0.2222222), wk = 0.0355556 k( 29) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0355556 k( 30) = ( 0.4000000 0.4000000 0.4444444), wk = 0.0355556 Dense grid: 53909 G-vectors FFT dimensions: ( 60, 60, 36) Smooth grid: 25065 G-vectors FFT dimensions: ( 45, 45, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 182, 62) NL pseudopotentials 0.17 Mb ( 91, 124) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1497) G-vector shells 0.01 Mb ( 724) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 182, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.99885, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 28.1 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 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 5.3 secs total energy = -445.29307172 Ry Harris-Foulkes estimate = -446.68274546 Ry estimated scf accuracy < 1.79419481 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 4.3 total cpu time spent up to now is 9.9 secs total energy = -445.23603723 Ry Harris-Foulkes estimate = -447.38462964 Ry estimated scf accuracy < 5.43314654 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 4.6 total cpu time spent up to now is 13.7 secs total energy = -446.31457374 Ry Harris-Foulkes estimate = -446.33046309 Ry estimated scf accuracy < 0.04651379 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-05, avg # of iterations = 3.5 total cpu time spent up to now is 16.9 secs total energy = -446.32790572 Ry Harris-Foulkes estimate = -446.33488522 Ry estimated scf accuracy < 0.01474371 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-05, avg # of iterations = 4.0 total cpu time spent up to now is 20.4 secs total energy = -446.33230007 Ry Harris-Foulkes estimate = -446.33303402 Ry estimated scf accuracy < 0.00161531 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 3.5 total cpu time spent up to now is 23.4 secs total energy = -446.33258422 Ry Harris-Foulkes estimate = -446.33260637 Ry estimated scf accuracy < 0.00004579 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-08, avg # of iterations = 4.6 total cpu time spent up to now is 28.2 secs total energy = -446.33270085 Ry Harris-Foulkes estimate = -446.33273268 Ry estimated scf accuracy < 0.00010194 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-08, avg # of iterations = 1.5 total cpu time spent up to now is 30.5 secs total energy = -446.33269606 Ry Harris-Foulkes estimate = -446.33270607 Ry estimated scf accuracy < 0.00002559 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-08, avg # of iterations = 3.8 total cpu time spent up to now is 34.2 secs total energy = -446.33270853 Ry Harris-Foulkes estimate = -446.33270898 Ry estimated scf accuracy < 0.00000397 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-09, avg # of iterations = 1.0 total cpu time spent up to now is 36.3 secs total energy = -446.33270782 Ry Harris-Foulkes estimate = -446.33270860 Ry estimated scf accuracy < 0.00000274 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 38.8 secs total energy = -446.33270801 Ry Harris-Foulkes estimate = -446.33270805 Ry estimated scf accuracy < 0.00000041 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-10, avg # of iterations = 3.9 total cpu time spent up to now is 42.1 secs total energy = -446.33270805 Ry Harris-Foulkes estimate = -446.33270808 Ry estimated scf accuracy < 0.00000014 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-10, avg # of iterations = 2.5 total cpu time spent up to now is 44.6 secs total energy = -446.33270805 Ry Harris-Foulkes estimate = -446.33270806 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-11, avg # of iterations = 3.4 total cpu time spent up to now is 47.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3137 PWs) bands (ev): -60.1762 -60.1762 -60.1717 -60.1717 -31.6030 -31.6030 -31.5618 -31.5618 -22.1365 -22.1365 -21.9343 -21.9343 -21.8175 -21.8175 -21.7293 -21.7293 -7.0118 -7.0118 -6.0870 -6.0870 -4.8860 -4.8860 -4.5341 -4.5341 4.7120 4.7120 5.1232 5.1232 6.2813 6.2813 7.4765 7.4765 7.5095 7.5095 8.5853 8.5853 8.9478 8.9478 10.2746 10.2746 10.6024 10.6024 10.6491 10.6491 10.9200 10.9200 10.9627 10.9627 13.3476 13.3476 13.3935 13.3935 15.4253 15.4253 15.8947 15.8947 15.9771 15.9771 18.2024 18.2024 18.4234 18.4234 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 0.8032 0.8032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1949 ( 3117 PWs) bands (ev): -60.1690 -60.1690 -60.1647 -60.1647 -31.6193 -31.6193 -31.5810 -31.5810 -22.1052 -22.1052 -21.9352 -21.9352 -21.8986 -21.8986 -21.8382 -21.8382 -6.7952 -6.7952 -5.9193 -5.9193 -5.0047 -5.0047 -4.6918 -4.6918 5.0419 5.0419 5.4004 5.4004 6.4558 6.4558 7.1433 7.1433 7.1473 7.1473 9.0217 9.0217 9.3666 9.3666 9.6084 9.6084 10.2282 10.2282 10.4154 10.4154 10.4530 10.4530 10.9731 10.9731 13.7616 13.7616 13.8870 13.8870 15.2444 15.2444 15.7824 15.7824 15.8551 15.8551 18.5111 18.5111 18.5424 18.5424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3899 ( 3101 PWs) bands (ev): -60.1507 -60.1507 -60.1472 -60.1472 -31.6619 -31.6619 -31.6315 -31.6315 -22.1658 -22.1658 -22.0994 -22.0994 -22.0224 -22.0224 -21.8621 -21.8621 -6.2380 -6.2380 -5.5728 -5.5728 -5.2412 -5.2412 -5.0887 -5.0887 5.9006 5.9006 6.1049 6.1049 6.7970 6.7970 6.8569 6.8569 6.9692 6.9692 8.3106 8.3106 8.8465 8.8465 9.5228 9.5228 9.5459 9.5459 9.8523 9.8523 10.1629 10.1629 11.0242 11.0242 14.6206 14.6206 14.8238 14.8238 15.0053 15.0053 15.7716 15.7716 15.7746 15.7746 17.8622 17.8622 19.2912 19.2912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5848 ( 3128 PWs) bands (ev): -60.1297 -60.1297 -60.1274 -60.1274 -31.7118 -31.7118 -31.6925 -31.6925 -22.4170 -22.4170 -22.3753 -22.3753 -21.9190 -21.9190 -21.8132 -21.8132 -5.7251 -5.7251 -5.5651 -5.5651 -5.5342 -5.5342 -4.9950 -4.9950 6.6460 6.6460 6.7688 6.7688 6.9303 6.9303 7.0860 7.0860 7.1676 7.1676 7.7552 7.7552 7.7911 7.7911 8.8341 8.8341 8.8426 8.8426 9.8942 9.8942 10.1802 10.1802 10.7362 10.7362 14.6006 14.6006 15.5943 15.5943 15.8520 15.8520 16.2000 16.2000 16.5089 16.5089 17.0501 17.0501 19.9216 19.9216 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 0.0000 0.0000 k = 0.0000 0.0000 0.7798 ( 3112 PWs) bands (ev): -60.1156 -60.1156 -60.1148 -60.1148 -31.7430 -31.7430 -31.7365 -31.7365 -22.5635 -22.5635 -22.5494 -22.5494 -21.8337 -21.8337 -21.7966 -21.7966 -5.9120 -5.9120 -5.8534 -5.8534 -5.0124 -5.0124 -4.8104 -4.8104 6.4397 6.4397 6.5019 6.5019 7.1165 7.1165 7.2830 7.2830 7.7050 7.7050 7.7789 7.7789 8.0791 8.0791 8.1163 8.1163 8.8154 8.8154 9.9029 9.9029 9.9740 9.9740 10.0758 10.0758 14.9961 14.9961 15.7575 15.7575 15.9208 15.9208 16.0519 16.0519 17.5244 17.5244 18.3147 18.3147 19.2832 19.2832 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 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 3122 PWs) bands (ev): -60.1757 -60.1757 -60.1721 -60.1721 -31.5991 -31.5991 -31.5657 -31.5657 -22.1178 -22.1178 -21.9538 -21.9538 -21.8101 -21.8101 -21.7383 -21.7383 -6.8811 -6.8811 -6.0920 -6.0920 -4.9563 -4.9563 -4.6623 -4.6623 4.9898 4.9898 5.3230 5.3230 6.5300 6.5300 7.4982 7.4982 7.5254 7.5254 8.3333 8.3333 8.6785 8.6785 9.8027 9.8027 10.2552 10.2552 10.4045 10.4045 10.8035 10.8035 10.9390 10.9390 13.7580 13.7580 13.7813 13.7813 15.7276 15.7276 16.0984 16.0984 16.1220 16.1220 18.3724 18.3724 18.4912 18.4912 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 0.0000 0.0000 k = 0.0000 0.2000 0.1949 ( 3126 PWs) bands (ev): -60.1686 -60.1686 -60.1651 -60.1651 -31.6157 -31.6157 -31.5847 -31.5847 -22.0880 -22.0880 -21.9412 -21.9412 -21.9055 -21.9055 -21.8445 -21.8445 -6.6708 -6.6708 -5.9176 -5.9176 -5.0712 -5.0712 -4.8072 -4.8072 5.2895 5.2895 5.6001 5.6001 6.6402 6.6402 7.0865 7.0865 7.1981 7.1981 8.8157 8.8157 9.1043 9.1043 9.5900 9.5900 9.7133 9.7133 10.2370 10.2370 10.2821 10.2821 10.9143 10.9143 14.1858 14.1858 14.2391 14.2391 15.4559 15.4559 15.9049 15.9049 16.0743 16.0743 18.2125 18.2125 18.7358 18.7358 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 0.3005 0.3005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.3899 ( 3115 PWs) bands (ev): -60.1504 -60.1504 -60.1476 -60.1476 -31.6592 -31.6592 -31.6343 -31.6343 -22.1629 -22.1629 -22.1060 -22.1060 -22.0055 -22.0055 -21.8766 -21.8766 -6.1459 -6.1459 -5.5745 -5.5745 -5.2820 -5.2820 -5.1539 -5.1539 5.9717 5.9717 6.2334 6.2334 6.7267 6.7267 6.8583 6.8583 7.3699 7.3699 8.1942 8.1942 8.4162 8.4162 9.4206 9.4206 9.7236 9.7236 9.7849 9.7849 9.9500 9.9500 10.8675 10.8675 14.7849 14.7849 15.0733 15.0733 15.2872 15.2872 15.7304 15.7304 16.0430 16.0430 17.6731 17.6731 19.2929 19.2929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.5848 ( 3114 PWs) bands (ev): -60.1295 -60.1295 -60.1276 -60.1276 -31.7103 -31.7103 -31.6940 -31.6940 -22.4181 -22.4181 -22.3757 -22.3757 -21.9082 -21.9082 -21.8226 -21.8226 -5.8304 -5.8304 -5.7092 -5.7092 -5.3220 -5.3220 -4.9306 -4.9306 6.3564 6.3564 6.4964 6.4964 6.8821 6.8821 7.2550 7.2550 7.3042 7.3042 7.6091 7.6091 8.1130 8.1130 9.0348 9.0348 9.2075 9.2075 9.7326 9.7326 9.9682 9.9682 10.7456 10.7456 14.3880 14.3880 15.4725 15.4725 15.9890 15.9890 16.4026 16.4026 16.6736 16.6736 17.0935 17.0935 19.5241 19.5241 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 0.1125 0.1125 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 0.7798 ( 3113 PWs) bands (ev): -60.1155 -60.1155 -60.1148 -60.1148 -31.7436 -31.7436 -31.7360 -31.7360 -22.5726 -22.5726 -22.5416 -22.5416 -21.8296 -21.8296 -21.7993 -21.7993 -5.9977 -5.9977 -5.9526 -5.9526 -4.8989 -4.8989 -4.6841 -4.6841 6.1511 6.1511 6.2285 6.2285 6.8660 6.8660 7.0277 7.0277 7.6249 7.6249 7.9277 7.9277 8.5194 8.5194 8.8364 8.8364 9.1921 9.1921 9.7794 9.7794 9.8662 9.8662 10.1197 10.1197 14.5121 14.5121 15.0863 15.0863 16.1891 16.1891 16.4612 16.4612 17.6479 17.6479 18.3179 18.3179 19.2258 19.2258 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 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 3110 PWs) bands (ev): -60.1746 -60.1746 -60.1732 -60.1732 -31.5888 -31.5888 -31.5761 -31.5761 -22.0681 -22.0681 -22.0053 -22.0053 -21.7889 -21.7889 -21.7613 -21.7613 -6.5495 -6.5495 -6.2149 -6.2149 -5.0341 -5.0341 -4.9069 -4.9069 5.5663 5.5663 5.7098 5.7098 7.2691 7.2691 7.5402 7.5402 7.5498 7.5498 7.8651 7.8651 8.0452 8.0452 8.4631 8.4631 10.2867 10.2867 10.3736 10.3736 10.5153 10.5153 10.6712 10.6712 14.2500 14.2500 14.2902 14.2902 16.2211 16.2211 16.3318 16.3318 16.6904 16.6904 17.5819 17.5819 19.2898 19.2898 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 0.0000 0.0000 k = 0.0000 0.4000 0.1949 ( 3126 PWs) bands (ev): -60.1675 -60.1675 -60.1662 -60.1662 -31.6064 -31.6064 -31.5942 -31.5942 -22.0424 -22.0424 -21.9839 -21.9839 -21.8952 -21.8952 -21.8609 -21.8609 -6.3537 -6.3537 -6.0250 -6.0250 -5.1490 -5.1490 -5.0271 -5.0271 5.8322 5.8322 6.0332 6.0332 6.8414 6.8414 6.9000 6.9000 7.5293 7.5293 8.3151 8.3151 8.6969 8.6969 8.8493 8.8493 9.4693 9.4693 9.7638 9.7638 10.4629 10.4629 10.7402 10.7402 14.6744 14.6744 14.7353 14.7353 15.9254 15.9254 16.1011 16.1011 16.6659 16.6659 17.4945 17.4945 19.2905 19.2905 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 0.0000 0.0000 k = 0.0000 0.4000 0.3899 ( 3117 PWs) bands (ev): -60.1495 -60.1495 -60.1484 -60.1484 -31.6523 -31.6523 -31.6413 -31.6413 -22.1548 -22.1548 -22.1195 -22.1195 -21.9638 -21.9638 -21.9149 -21.9149 -5.9085 -5.9085 -5.6551 -5.6551 -5.3772 -5.3772 -5.2407 -5.2407 6.1915 6.1915 6.3884 6.3884 6.7589 6.7589 6.9725 6.9725 7.7342 7.7342 7.8599 7.8599 8.3268 8.3268 8.9732 8.9732 9.3943 9.3943 9.6173 9.6173 10.1849 10.1849 10.5451 10.5451 15.0306 15.0306 15.3447 15.3447 15.8473 15.8473 15.9191 15.9191 16.5773 16.5773 17.2106 17.2106 19.1255 19.1256 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 0.9993 0.9993 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 0.5848 ( 3124 PWs) bands (ev): -60.1289 -60.1289 -60.1282 -60.1282 -31.7071 -31.7071 -31.6974 -31.6974 -22.4200 -22.4200 -22.3766 -22.3766 -21.8809 -21.8809 -21.8479 -21.8479 -5.9052 -5.9052 -5.8529 -5.8529 -5.1199 -5.1199 -4.8704 -4.8704 6.2035 6.2035 6.3478 6.3478 6.6297 6.6297 6.6854 6.6854 7.7029 7.7029 8.0628 8.0628 8.6040 8.6040 9.1116 9.1116 9.4728 9.4728 9.6423 9.6423 9.8541 9.8541 10.4714 10.4714 14.3657 14.3657 14.8814 14.8814 16.4398 16.4398 16.7194 16.7194 16.9627 16.9627 17.2375 17.2375 19.0398 19.0398 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 0.0000 0.0000 k = 0.0000 0.4000 0.7798 ( 3126 PWs) bands (ev): -60.1153 -60.1153 -60.1151 -60.1151 -31.7444 -31.7444 -31.7353 -31.7353 -22.5814 -22.5814 -22.5348 -22.5348 -21.8199 -21.8199 -21.8066 -21.8066 -6.1025 -6.1025 -6.0867 -6.0867 -4.7419 -4.7419 -4.5120 -4.5120 5.8591 5.8591 5.9130 5.9130 6.5105 6.5105 6.5461 6.5461 8.1299 8.1299 8.5188 8.5188 8.7924 8.7924 9.1988 9.1988 9.3974 9.3974 9.5737 9.5737 9.9935 9.9935 10.4004 10.4004 13.9483 13.9483 14.2573 14.2573 16.4799 16.4799 16.6868 16.6868 17.9185 17.9185 18.2219 18.2219 19.2592 19.2592 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 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 3133 PWs) bands (ev): -60.1754 -60.1754 -60.1725 -60.1725 -31.5960 -31.5960 -31.5690 -31.5690 -22.1043 -22.1043 -21.9721 -21.9721 -21.8020 -21.8020 -21.7429 -21.7429 -6.7930 -6.7930 -6.1199 -6.1199 -5.0193 -5.0193 -4.6880 -4.6880 4.9049 4.9049 5.6751 5.6751 6.7595 6.7595 7.4798 7.4798 7.5500 7.5500 7.9272 7.9272 8.7634 8.7634 9.7883 9.7883 9.9308 9.9308 10.2732 10.2732 10.7549 10.7549 10.9707 10.9707 13.3543 13.3543 14.2711 14.2711 15.8493 15.8493 16.1351 16.1351 16.3834 16.3834 18.1783 18.1783 18.4849 18.4849 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 0.0000 0.0000 k = 0.2000 0.2000 0.1949 ( 3120 PWs) bands (ev): -60.1683 -60.1683 -60.1655 -60.1655 -31.6129 -31.6129 -31.5877 -31.5877 -22.0766 -22.0766 -21.9567 -21.9567 -21.9016 -21.9016 -21.8455 -21.8455 -6.5862 -6.5862 -5.9390 -5.9390 -5.1328 -5.1328 -4.8309 -4.8309 5.2039 5.2039 5.9700 5.9700 6.7660 6.7660 6.9286 6.9286 7.3022 7.3022 8.6435 8.6435 9.1242 9.1242 9.2679 9.2679 9.8347 9.8347 10.0518 10.0518 10.3395 10.3395 10.7785 10.7785 13.8116 13.8116 14.7092 14.7092 15.5316 15.5316 16.0721 16.0721 16.2619 16.2619 17.9983 17.9983 18.8224 18.8224 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.3899 ( 3115 PWs) bands (ev): -60.1501 -60.1501 -60.1478 -60.1478 -31.6570 -31.6570 -31.6366 -31.6366 -22.1609 -22.1609 -22.1125 -22.1125 -21.9910 -21.9910 -21.8875 -21.8875 -6.0756 -6.0756 -5.5887 -5.5887 -5.3237 -5.3237 -5.1749 -5.1749 5.9429 5.9429 6.3624 6.3624 6.6060 6.6060 6.9643 6.9643 7.5972 7.5972 7.9347 7.9347 8.5975 8.5975 9.2951 9.2951 9.4469 9.4469 9.9215 9.9215 10.0028 10.0028 10.7209 10.7209 14.7367 14.7367 14.9736 14.9736 15.5250 15.5250 15.9473 15.9473 16.1956 16.1956 17.4969 17.4969 19.0714 19.0714 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 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.5848 ( 3126 PWs) bands (ev): -60.1293 -60.1293 -60.1278 -60.1278 -31.7091 -31.7091 -31.6953 -31.6953 -22.4176 -22.4176 -22.3774 -22.3774 -21.8998 -21.8998 -21.8305 -21.8305 -5.8948 -5.8948 -5.6524 -5.6524 -5.3312 -5.3312 -4.9032 -4.9032 6.2869 6.2869 6.5891 6.5891 6.6939 6.6939 6.9020 6.9020 7.3755 7.3755 8.0859 8.0859 8.2193 8.2193 8.9591 8.9591 9.3342 9.3342 9.6273 9.6273 9.9706 9.9706 10.7521 10.7521 14.3582 14.3582 15.5276 15.5276 15.8402 15.8402 16.3425 16.3425 16.8564 16.8564 17.1867 17.1867 19.0488 19.0488 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 0.0022 0.0022 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 0.7798 ( 3128 PWs) bands (ev): -60.1155 -60.1155 -60.1149 -60.1149 -31.7436 -31.7436 -31.7361 -31.7361 -22.5744 -22.5744 -22.5402 -22.5402 -21.8268 -21.8268 -21.8020 -21.8020 -6.0934 -6.0934 -5.8965 -5.8965 -4.9262 -4.9262 -4.5949 -4.5949 5.9201 5.9201 6.4824 6.4824 6.5476 6.5476 6.9337 6.9337 7.6100 7.6100 7.9525 7.9525 8.7849 8.7849 9.0890 9.0890 9.3446 9.3446 9.4209 9.4209 10.0268 10.0268 10.3030 10.3030 14.2440 14.2440 15.3473 15.3473 15.5924 15.5924 16.7369 16.7369 17.7398 17.7398 18.2900 18.2900 19.1598 19.1598 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 0.9992 0.9992 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 ( 3124 PWs) bands (ev): -60.1745 -60.1745 -60.1734 -60.1734 -31.5877 -31.5877 -31.5774 -31.5774 -22.0671 -22.0671 -22.0169 -22.0169 -21.7813 -21.7813 -21.7582 -21.7582 -6.5595 -6.5595 -6.2822 -6.2822 -4.9986 -4.9986 -4.8270 -4.8270 5.1605 5.1605 5.6523 5.6523 7.4183 7.4183 7.4986 7.4986 7.5395 7.5395 7.9546 7.9546 8.4020 8.4020 8.9483 8.9483 10.0230 10.0230 10.3641 10.3641 10.5337 10.5337 10.5997 10.5997 13.7418 13.7418 14.2555 14.2555 16.0480 16.0480 16.2968 16.2968 16.8626 16.8626 17.5900 17.5900 19.0488 19.0488 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 0.0000 0.0000 k = 0.2000 0.4000 0.1949 ( 3129 PWs) bands (ev): -60.1674 -60.1674 -60.1663 -60.1663 -31.6053 -31.6053 -31.5954 -31.5954 -22.0443 -22.0443 -21.9987 -21.9987 -21.8840 -21.8840 -21.8554 -21.8554 -6.3629 -6.3629 -6.0920 -6.0920 -5.1151 -5.1151 -4.9554 -4.9554 5.4413 5.4413 5.9531 5.9531 6.8694 6.8694 6.9440 6.9440 7.7627 7.7627 8.5244 8.5244 8.7648 8.7648 9.2466 9.2466 9.5472 9.5472 9.8303 9.8303 10.2630 10.2630 10.4988 10.4988 14.1864 14.1864 14.6923 14.6923 15.7903 15.7903 16.0961 16.0961 16.7644 16.7644 17.4434 17.4434 19.2734 19.2734 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 0.0000 0.0000 k = 0.2000 0.4000 0.3899 ( 3124 PWs) bands (ev): -60.1494 -60.1494 -60.1485 -60.1485 -31.6514 -31.6514 -31.6424 -31.6424 -22.1545 -22.1545 -22.1257 -22.1257 -21.9562 -21.9562 -21.9170 -21.9170 -5.8967 -5.8967 -5.6952 -5.6952 -5.3534 -5.3534 -5.2283 -5.2283 6.0581 6.0581 6.3133 6.3133 6.6486 6.6486 6.8807 6.8807 7.8911 7.8911 8.1331 8.1331 8.4989 8.4989 9.0925 9.0925 9.4310 9.4310 9.7307 9.7307 10.0560 10.0560 10.3855 10.3855 15.0071 15.0071 15.2334 15.2334 15.5088 15.5088 15.9472 15.9472 16.5215 16.5215 17.0586 17.0586 19.2007 19.2007 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 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.5848 ( 3131 PWs) bands (ev): -60.1288 -60.1288 -60.1283 -60.1283 -31.7063 -31.7063 -31.6983 -31.6983 -22.4163 -22.4163 -22.3803 -22.3803 -21.8781 -21.8781 -21.8514 -21.8514 -5.8869 -5.8869 -5.7669 -5.7669 -5.1835 -5.1835 -4.9274 -4.9274 6.2183 6.2183 6.3127 6.3127 6.6852 6.6852 7.0314 7.0314 7.3598 7.3598 7.9481 7.9481 8.6354 8.6354 9.0893 9.0893 9.3721 9.3721 9.6928 9.6928 10.0344 10.0344 10.5383 10.5383 14.5164 14.5164 15.0513 15.0513 16.1545 16.1545 16.5111 16.5111 16.7644 16.7644 17.1142 17.1142 19.1456 19.1456 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 0.0000 0.0000 k = 0.2000 0.4000 0.7798 ( 3136 PWs) bands (ev): -60.1153 -60.1153 -60.1151 -60.1151 -31.7436 -31.7436 -31.7362 -31.7362 -22.5771 -22.5771 -22.5383 -22.5383 -21.8197 -21.8197 -21.8088 -21.8088 -6.1005 -6.1005 -5.9914 -5.9914 -4.8149 -4.8149 -4.5692 -4.5692 5.8719 5.8719 6.1054 6.1054 6.5456 6.5456 6.9309 6.9309 7.5004 7.5004 8.1604 8.1604 8.6697 8.6697 9.1450 9.1450 9.5711 9.5711 9.8822 9.8822 10.0643 10.0643 10.4863 10.4863 14.0683 14.0683 14.5674 14.5674 16.0658 16.0658 16.6039 16.6039 17.9317 17.9317 18.1538 18.1538 19.4015 19.4015 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 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 3114 PWs) bands (ev): -60.1741 -60.1741 -60.1737 -60.1737 -31.5846 -31.5846 -31.5807 -31.5807 -22.0595 -22.0595 -22.0407 -22.0407 -21.7661 -21.7661 -21.7568 -21.7568 -6.5353 -6.5353 -6.4274 -6.4274 -4.8658 -4.8658 -4.7769 -4.7769 4.9411 4.9411 5.1739 5.1739 7.4613 7.4613 7.4853 7.4853 7.9715 7.9715 8.4602 8.4602 8.6858 8.6858 9.1258 9.1258 9.7722 9.7722 10.3004 10.3004 10.5518 10.5518 10.6675 10.6675 13.3116 13.3116 13.7167 13.7167 15.9124 15.9124 16.0642 16.0642 17.2243 17.2243 17.5001 17.5001 19.0980 19.0980 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 0.0000 0.0000 k = 0.4000 0.4000 0.1949 ( 3121 PWs) bands (ev): -60.1671 -60.1671 -60.1667 -60.1667 -31.6024 -31.6024 -31.5985 -31.5985 -22.0414 -22.0414 -22.0247 -22.0247 -21.8643 -21.8643 -21.8517 -21.8517 -6.3391 -6.3391 -6.2339 -6.2339 -4.9931 -4.9931 -4.9116 -4.9116 5.2339 5.2339 5.4600 5.4600 6.9746 6.9746 6.9902 6.9902 8.2905 8.2905 8.8555 8.8555 9.0681 9.0681 9.4654 9.4654 9.5736 9.5736 9.9451 9.9451 10.0334 10.0334 10.1835 10.1835 13.7867 13.7867 14.1732 14.1732 15.7261 15.7261 15.8754 15.8754 17.0265 17.0265 17.2853 17.2853 19.4104 19.4104 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 0.0000 0.0000 k = 0.4000 0.4000 0.3899 ( 3139 PWs) bands (ev): -60.1492 -60.1492 -60.1488 -60.1488 -31.6489 -31.6489 -31.6451 -31.6451 -22.1515 -22.1515 -22.1378 -22.1378 -21.9397 -21.9397 -21.9250 -21.9250 -5.8551 -5.8551 -5.7801 -5.7801 -5.2954 -5.2954 -5.2303 -5.2303 5.9720 5.9720 6.0940 6.0940 6.5608 6.5608 6.6762 6.6762 8.3620 8.3620 8.6407 8.6407 8.6867 8.6867 9.2126 9.2126 9.3983 9.3983 9.6317 9.6317 9.9721 9.9721 10.2119 10.2119 14.7988 14.7988 15.0784 15.0784 15.4715 15.4715 15.6461 15.6461 16.4959 16.4959 16.7396 16.7396 19.7894 19.7894 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 0.1204 0.1204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.5848 ( 3134 PWs) bands (ev): -60.1287 -60.1287 -60.1284 -60.1284 -31.7042 -31.7042 -31.7004 -31.7004 -22.4077 -22.4077 -22.3891 -22.3891 -21.8705 -21.8705 -21.8602 -21.8602 -5.7840 -5.7840 -5.6838 -5.6838 -5.2447 -5.2447 -5.0784 -5.0784 6.2623 6.2623 6.4666 6.4666 6.7077 6.7077 7.0926 7.0926 7.3526 7.3526 7.7375 7.7375 8.5337 8.5337 8.8495 8.8495 9.5327 9.5327 9.7376 9.7376 10.3093 10.3093 10.5364 10.5364 14.9258 14.9258 15.3902 15.3902 15.7203 15.7203 16.1525 16.1525 16.4969 16.4969 16.6838 16.6838 19.8829 19.8829 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 0.9817 0.9817 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 0.7798 ( 3129 PWs) bands (ev): -60.1152 -60.1152 -60.1151 -60.1151 -31.7418 -31.7418 -31.7380 -31.7380 -22.5672 -22.5672 -22.5468 -22.5468 -21.8181 -21.8181 -21.8134 -21.8134 -6.0034 -6.0034 -5.9236 -5.9236 -4.8755 -4.8755 -4.7259 -4.7259 6.0910 6.0910 6.4599 6.4599 6.6789 6.6789 6.9984 6.9984 7.3637 7.3637 7.8534 7.8534 7.9832 7.9832 8.6723 8.6723 9.9883 9.9883 10.0748 10.0748 10.3608 10.3608 10.5839 10.5839 14.5050 14.5050 15.1166 15.1166 15.4521 15.4521 16.1100 16.1100 17.9700 17.9700 18.0469 18.0469 19.8606 19.8607 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 0.3621 0.3621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.4444 ev ! total energy = -446.33270806 Ry Harris-Foulkes estimate = -446.33270806 Ry estimated scf accuracy < 4.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -109.70175686 Ry hartree contribution = 84.48636858 Ry xc contribution = -110.54002780 Ry ewald contribution = -310.57712862 Ry smearing contrib. (-TS) = -0.00016336 Ry convergence has been achieved in 14 iterations Writing output data file WO2.save init_run : 1.19s CPU 1.39s WALL ( 1 calls) electrons : 44.11s CPU 44.97s WALL ( 1 calls) Called by init_run: wfcinit : 1.00s CPU 1.16s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 37.91s CPU 38.62s WALL ( 14 calls) sum_band : 5.55s CPU 5.68s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.04s WALL ( 15 calls) newd : 0.57s CPU 0.59s WALL ( 15 calls) mix_rho : 0.03s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 870 calls) cegterg : 36.89s CPU 37.39s WALL ( 420 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.04s WALL ( 420 calls) addusdens : 0.33s CPU 0.34s WALL ( 14 calls) Called by *egterg: h_psi : 20.89s CPU 21.38s WALL ( 1790 calls) s_psi : 1.25s CPU 1.18s WALL ( 1790 calls) g_psi : 0.03s CPU 0.05s WALL ( 1340 calls) cdiaghg : 12.13s CPU 12.24s WALL ( 1760 calls) cegterg:over : 1.10s CPU 1.14s WALL ( 1340 calls) cegterg:upda : 0.87s CPU 0.88s WALL ( 1340 calls) cegterg:last : 0.43s CPU 0.34s WALL ( 420 calls) cdiaghg:chol : 0.71s CPU 0.70s WALL ( 1760 calls) cdiaghg:inve : 0.51s CPU 0.45s WALL ( 1760 calls) cdiaghg:para : 0.68s CPU 0.75s WALL ( 3520 calls) Called by h_psi: h_psi:vloc : 17.96s CPU 18.36s WALL ( 1790 calls) h_psi:vnl : 2.88s CPU 2.96s WALL ( 1790 calls) add_vuspsi : 1.47s CPU 1.45s WALL ( 1790 calls) General routines calbec : 1.85s CPU 1.96s WALL ( 2210 calls) fft : 0.10s CPU 0.09s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 20.26s CPU 20.71s WALL ( 326004 calls) interpolate : 0.04s CPU 0.04s WALL ( 116 calls) Parallel routines fft_scatter : 8.85s CPU 8.97s WALL ( 326569 calls) PWSCF : 47.88s CPU 49.87s WALL This run was terminated on: 20:57:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=