Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:28:36 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 34 22 6 1042 568 88 Max 35 23 7 1046 577 93 Sum 1225 823 241 37607 20623 3285 bravais-lattice index = 14 lattice parameter (alat) = 8.2090 a.u. unit-cell volume = 521.8570 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 263.0000 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)= 8.208970 celldm(2)= 1.000000 celldm(3)= 1.089319 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.089319 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.918005 ) PseudoPot. # 1 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Sr 10.00 87.62000 Sr( 1.00) Ga 13.00 69.72300 Ga( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1836010), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3672020), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1836010), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3672020), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1836010), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3672020), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1836010), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3672020), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1836010), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.3672020), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1836010), wk = 0.1333333 k( 18) = ( 0.1666667 0.4811252 0.3672020), wk = 0.1333333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1836010), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3672020), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0666667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0666667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0666667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0666667 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0666667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.1333333 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.1333333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 Dense grid: 37607 G-vectors FFT dimensions: ( 45, 45, 48) Smooth grid: 20623 G-vectors FFT dimensions: ( 36, 36, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 148, 44) NL pseudopotentials 0.12 Mb ( 74, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1044) G-vector shells 0.00 Mb ( 510) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 148, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 102, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.98698, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 29.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 4.3 total cpu time spent up to now is 6.1 secs total energy = -412.32441917 Ry Harris-Foulkes estimate = -412.34403896 Ry estimated scf accuracy < 0.04525157 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 3.2 total cpu time spent up to now is 7.8 secs total energy = -412.33107576 Ry Harris-Foulkes estimate = -412.33682694 Ry estimated scf accuracy < 0.01058412 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 3.0 total cpu time spent up to now is 9.5 secs total energy = -412.33350830 Ry Harris-Foulkes estimate = -412.33443218 Ry estimated scf accuracy < 0.00247793 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-06, avg # of iterations = 3.0 total cpu time spent up to now is 10.9 secs total energy = -412.33376790 Ry Harris-Foulkes estimate = -412.33411497 Ry estimated scf accuracy < 0.00084505 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-06, avg # of iterations = 2.3 total cpu time spent up to now is 12.4 secs total energy = -412.33393341 Ry Harris-Foulkes estimate = -412.33393807 Ry estimated scf accuracy < 0.00001720 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 2.1 total cpu time spent up to now is 13.7 secs total energy = -412.33393697 Ry Harris-Foulkes estimate = -412.33393723 Ry estimated scf accuracy < 0.00000074 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 2.9 total cpu time spent up to now is 15.2 secs total energy = -412.33393718 Ry Harris-Foulkes estimate = -412.33393736 Ry estimated scf accuracy < 0.00000055 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 16.4 secs total energy = -412.33393727 Ry Harris-Foulkes estimate = -412.33393728 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-11, avg # of iterations = 1.9 total cpu time spent up to now is 17.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2569 PWs) bands (ev): -27.2478 -27.2478 -10.0296 -10.0296 -8.9023 -8.9023 -8.8640 -8.8640 -6.5693 -6.5693 -6.5561 -6.5561 -6.5212 -6.5212 -6.4770 -6.4770 -6.1458 -6.1458 -6.0929 -6.0929 -6.0567 -6.0567 -5.9791 -5.9791 -5.9603 -5.9603 -5.9486 -5.9486 -0.7444 -0.7444 7.5295 7.5295 8.2124 8.2124 8.3082 8.3082 8.6138 8.6138 9.0716 9.0716 12.2202 12.2202 12.3126 12.3126 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 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 0.1836 ( 2575 PWs) bands (ev): -27.2472 -27.2472 -10.0366 -10.0366 -8.9208 -8.9208 -8.8624 -8.8624 -6.5691 -6.5691 -6.5540 -6.5540 -6.5216 -6.5216 -6.4789 -6.4789 -6.1458 -6.1458 -6.0943 -6.0943 -6.0550 -6.0550 -5.9809 -5.9809 -5.9594 -5.9594 -5.9466 -5.9466 -0.5518 -0.5518 6.0688 6.0688 8.4055 8.4055 8.5088 8.5088 9.2170 9.2170 10.1176 10.1176 11.1336 11.1336 11.1804 11.1804 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 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 0.3672 ( 2581 PWs) bands (ev): -27.2464 -27.2464 -10.0483 -10.0483 -8.9496 -8.9496 -8.8597 -8.8597 -6.5687 -6.5687 -6.5506 -6.5506 -6.5223 -6.5223 -6.4819 -6.4819 -6.1457 -6.1457 -6.0966 -6.0966 -6.0522 -6.0522 -5.9840 -5.9840 -5.9579 -5.9579 -5.9433 -5.9433 -0.1892 -0.1892 4.8224 4.8224 8.8358 8.8358 8.9661 8.9661 9.5126 9.5126 10.4745 10.4745 10.5129 10.5129 11.3396 11.3432 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 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 0.1925-0.0000 ( 2573 PWs) bands (ev): -27.2457 -27.2457 -10.0419 -10.0419 -8.9129 -8.9129 -8.8855 -8.8855 -6.5825 -6.5825 -6.5590 -6.5590 -6.5205 -6.5205 -6.4965 -6.4965 -6.1698 -6.1698 -6.0590 -6.0590 -6.0445 -6.0445 -5.9843 -5.9843 -5.9538 -5.9538 -5.9219 -5.9219 -0.4407 -0.4407 6.1521 6.1521 7.5530 7.5530 7.9897 7.9897 8.9060 8.9060 10.3151 10.3151 11.7276 11.7276 12.2617 12.2618 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1836 ( 2583 PWs) bands (ev): -27.2452 -27.2452 -10.0477 -10.0477 -8.9277 -8.9277 -8.8854 -8.8854 -6.5824 -6.5824 -6.5582 -6.5582 -6.5203 -6.5203 -6.4967 -6.4967 -6.1698 -6.1698 -6.0591 -6.0591 -6.0449 -6.0449 -5.9841 -5.9841 -5.9529 -5.9529 -5.9221 -5.9221 -0.2735 -0.2735 6.1894 6.1894 6.4034 6.4034 8.0262 8.0262 9.6525 9.6525 10.9214 10.9214 11.2270 11.2270 11.4251 11.4251 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 0.9695 0.9695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3672 ( 2578 PWs) bands (ev): -27.2444 -27.2444 -10.0575 -10.0575 -8.9525 -8.9525 -8.8835 -8.8835 -6.5823 -6.5823 -6.5569 -6.5569 -6.5195 -6.5195 -6.4971 -6.4971 -6.1697 -6.1697 -6.0593 -6.0593 -6.0454 -6.0454 -5.9837 -5.9837 -5.9512 -5.9512 -5.9223 -5.9223 0.0336 0.0336 5.1843 5.1843 6.5066 6.5066 8.0683 8.0683 9.8715 9.8715 10.3041 10.3041 11.3308 11.3308 11.9487 11.9487 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 0.5902 0.5902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2581 PWs) bands (ev): -27.2416 -27.2416 -10.0676 -10.0676 -8.9604 -8.9604 -8.8991 -8.8991 -6.6048 -6.6048 -6.5842 -6.5842 -6.5202 -6.5202 -6.5097 -6.5097 -6.1766 -6.1766 -6.0768 -6.0768 -6.0159 -6.0159 -5.9746 -5.9746 -5.9155 -5.9155 -5.8832 -5.8832 0.4289 0.4289 3.9416 3.9416 7.5179 7.5179 7.6828 7.6828 8.7679 8.7679 10.5506 10.5506 11.4154 11.4155 12.2216 12.2218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1836 ( 2568 PWs) bands (ev): -27.2412 -27.2412 -10.0712 -10.0712 -8.9629 -8.9629 -8.9071 -8.9071 -6.6045 -6.6045 -6.5839 -6.5839 -6.5208 -6.5208 -6.5073 -6.5073 -6.1771 -6.1771 -6.0777 -6.0777 -6.0142 -6.0142 -5.9748 -5.9748 -5.9152 -5.9152 -5.8834 -5.8834 0.5234 0.5234 4.0313 4.0313 7.0059 7.0059 7.4004 7.4004 8.8886 8.8886 10.1336 10.1336 11.7375 11.7375 12.1107 12.1107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3672 ( 2563 PWs) bands (ev): -27.2404 -27.2404 -10.0774 -10.0774 -8.9709 -8.9709 -8.9156 -8.9156 -6.6042 -6.6042 -6.5834 -6.5834 -6.5219 -6.5219 -6.5031 -6.5031 -6.1781 -6.1781 -6.0790 -6.0790 -6.0114 -6.0114 -5.9751 -5.9751 -5.9146 -5.9146 -5.8839 -5.8839 0.6805 0.6805 4.2416 4.2416 6.1773 6.1773 7.2164 7.2164 8.6396 8.6396 10.0308 10.0308 12.4183 12.4183 12.7017 12.7017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2584 PWs) bands (ev): -27.2396 -27.2396 -10.0810 -10.0810 -8.9866 -8.9866 -8.9017 -8.9017 -6.6092 -6.6092 -6.6084 -6.6084 -6.5179 -6.5179 -6.5102 -6.5102 -6.1690 -6.1690 -6.0958 -6.0958 -6.0093 -6.0093 -5.9737 -5.9737 -5.8831 -5.8831 -5.8701 -5.8701 1.4218 1.4218 2.4904 2.4904 7.3166 7.3166 7.7999 7.7999 8.4499 8.4499 10.7923 10.7923 11.4601 11.4603 12.2142 12.2142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1836 ( 2568 PWs) bands (ev): -27.2391 -27.2391 -10.0836 -10.0836 -8.9867 -8.9867 -8.9103 -8.9103 -6.6089 -6.6089 -6.6073 -6.6073 -6.5199 -6.5199 -6.5065 -6.5065 -6.1719 -6.1719 -6.0943 -6.0943 -6.0072 -6.0072 -5.9738 -5.9738 -5.8838 -5.8838 -5.8694 -5.8694 1.3846 1.3846 2.6816 2.6816 7.1483 7.1483 7.5928 7.5928 8.4693 8.4693 9.4028 9.4028 12.4881 12.4881 12.7920 12.7920 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3672 ( 2568 PWs) bands (ev): -27.2384 -27.2384 -10.0882 -10.0882 -8.9888 -8.9888 -8.9218 -8.9218 -6.6091 -6.6091 -6.6046 -6.6046 -6.5235 -6.5235 -6.5008 -6.5008 -6.1763 -6.1763 -6.0920 -6.0920 -6.0039 -6.0039 -5.9742 -5.9742 -5.8849 -5.8849 -5.8684 -5.8684 1.3242 1.3242 3.0476 3.0476 6.9105 6.9105 7.3264 7.3264 7.5363 7.5363 9.9053 9.9053 12.8271 12.8271 13.6018 13.6019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 2579 PWs) bands (ev): -27.2426 -27.2426 -10.0607 -10.0607 -8.9429 -8.9429 -8.9021 -8.9021 -6.6045 -6.6045 -6.5721 -6.5721 -6.5221 -6.5221 -6.5049 -6.5049 -6.1776 -6.1776 -6.0695 -6.0695 -6.0178 -6.0178 -5.9831 -5.9831 -5.9331 -5.9331 -5.8843 -5.8843 0.1471 0.1471 4.6740 4.6740 6.8607 6.8607 7.6624 7.6624 9.5289 9.5289 11.1118 11.1118 11.1767 11.1767 11.4722 11.4722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1836 ( 2570 PWs) bands (ev): -27.2422 -27.2422 -10.0650 -10.0650 -8.9474 -8.9474 -8.9091 -8.9091 -6.6041 -6.6041 -6.5721 -6.5721 -6.5204 -6.5204 -6.5052 -6.5052 -6.1768 -6.1768 -6.0709 -6.0709 -6.0175 -6.0175 -5.9824 -5.9824 -5.9325 -5.9325 -5.8846 -5.8846 0.2666 0.2666 4.7459 4.7459 6.5744 6.5744 7.1307 7.1307 9.8116 9.8116 10.4050 10.4050 11.7371 11.7371 12.1391 12.1391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3672 ( 2571 PWs) bands (ev): -27.2414 -27.2414 -10.0721 -10.0721 -8.9608 -8.9608 -8.9138 -8.9138 -6.6036 -6.6036 -6.5722 -6.5722 -6.5176 -6.5176 -6.5057 -6.5057 -6.1757 -6.1757 -6.0732 -6.0732 -6.0169 -6.0169 -5.9812 -5.9812 -5.9316 -5.9316 -5.8852 -5.8852 0.4754 0.4754 4.8746 4.8746 5.8403 5.8403 7.0344 7.0344 9.0486 9.0486 11.0130 11.0130 11.6504 11.6504 12.3733 12.3733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 2572 PWs) bands (ev): -27.2396 -27.2396 -10.0799 -10.0799 -8.9772 -8.9772 -8.9128 -8.9128 -6.6329 -6.6329 -6.5871 -6.5871 -6.5200 -6.5200 -6.5019 -6.5019 -6.1692 -6.1692 -6.0945 -6.0945 -6.0157 -6.0157 -5.9701 -5.9701 -5.9151 -5.9151 -5.8399 -5.8399 1.2136 1.2136 3.0330 3.0330 5.9710 5.9710 7.9473 7.9473 9.9298 9.9298 9.9895 9.9895 11.3757 11.3757 12.2758 12.2758 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1836 ( 2576 PWs) bands (ev): -27.2391 -27.2391 -10.0827 -10.0827 -8.9766 -8.9766 -8.9219 -8.9219 -6.6312 -6.6312 -6.5870 -6.5870 -6.5188 -6.5188 -6.5034 -6.5034 -6.1692 -6.1692 -6.0939 -6.0939 -6.0152 -6.0152 -5.9700 -5.9700 -5.9146 -5.9146 -5.8397 -5.8397 1.2425 1.2425 3.1039 3.1039 6.0687 6.0687 7.5513 7.5513 8.8099 8.8099 10.9048 10.9048 11.7868 11.7868 12.4929 12.4930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3672 ( 2567 PWs) bands (ev): -27.2384 -27.2384 -10.0874 -10.0874 -8.9782 -8.9782 -8.9337 -8.9337 -6.6284 -6.6284 -6.5867 -6.5867 -6.5184 -6.5184 -6.5042 -6.5042 -6.1692 -6.1692 -6.0929 -6.0929 -6.0143 -6.0143 -5.9699 -5.9699 -5.9136 -5.9136 -5.8395 -5.8395 1.2811 1.2811 3.2393 3.2393 6.2934 6.2934 6.9845 6.9845 8.0748 8.0748 11.1771 11.1771 12.3804 12.3804 12.8300 12.8300 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 0.4707 0.4707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2556 PWs) bands (ev): -27.2385 -27.2385 -10.0855 -10.0855 -8.9790 -8.9790 -8.9270 -8.9270 -6.6515 -6.6515 -6.5850 -6.5850 -6.5187 -6.5187 -6.4949 -6.4949 -6.1592 -6.1592 -6.1101 -6.1101 -6.0200 -6.0200 -5.9631 -5.9631 -5.9228 -5.9228 -5.8133 -5.8133 2.2142 2.2142 2.2236 2.2236 5.0155 5.0155 8.6989 8.6989 8.7014 8.7014 11.1651 11.1651 11.1947 11.1947 12.2733 12.2733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1836 ( 2562 PWs) bands (ev): -27.2381 -27.2381 -10.0879 -10.0879 -8.9759 -8.9759 -8.9377 -8.9377 -6.6487 -6.6487 -6.5850 -6.5850 -6.5168 -6.5168 -6.4994 -6.4994 -6.1580 -6.1580 -6.1081 -6.1081 -6.0210 -6.0210 -5.9631 -5.9631 -5.9214 -5.9214 -5.8129 -5.8129 2.2112 2.2112 2.2120 2.2120 5.2798 5.2798 8.1840 8.1840 8.2072 8.2072 12.1122 12.1122 12.1457 12.1457 12.4954 12.4954 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 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3672 ( 2550 PWs) bands (ev): -27.2374 -27.2374 -10.0920 -10.0920 -8.9710 -8.9710 -8.9545 -8.9545 -6.6440 -6.6440 -6.5849 -6.5849 -6.5135 -6.5135 -6.5069 -6.5069 -6.1560 -6.1560 -6.1048 -6.1048 -6.0224 -6.0224 -5.9631 -5.9631 -5.9193 -5.9193 -5.8122 -5.8122 2.1922 2.1922 2.2057 2.2057 5.7881 5.7881 7.6553 7.6553 7.7045 7.7045 11.5686 11.5686 12.9691 12.9691 12.9819 12.9819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0732 ev ! total energy = -412.33393728 Ry Harris-Foulkes estimate = -412.33393728 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -250.79799507 Ry hartree contribution = 156.13926582 Ry xc contribution = -105.38721090 Ry ewald contribution = -212.28770301 Ry smearing contrib. (-TS) = -0.00029412 Ry convergence has been achieved in 9 iterations Writing output data file SrGa2.save init_run : 0.69s CPU 0.77s WALL ( 1 calls) electrons : 14.56s CPU 14.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.44s CPU 0.47s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 11.60s CPU 11.89s WALL ( 10 calls) sum_band : 2.44s CPU 2.45s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.50s CPU 0.51s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 441 calls) cegterg : 11.14s CPU 11.33s WALL ( 210 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.64s WALL ( 210 calls) addusdens : 0.29s CPU 0.29s WALL ( 10 calls) Called by *egterg: h_psi : 7.06s CPU 7.26s WALL ( 858 calls) s_psi : 0.36s CPU 0.38s WALL ( 858 calls) g_psi : 0.02s CPU 0.01s WALL ( 627 calls) cdiaghg : 3.20s CPU 3.28s WALL ( 816 calls) cegterg:over : 0.27s CPU 0.25s WALL ( 627 calls) cegterg:upda : 0.21s CPU 0.19s WALL ( 627 calls) cegterg:last : 0.12s CPU 0.09s WALL ( 210 calls) cdiaghg:chol : 0.18s CPU 0.18s WALL ( 816 calls) cdiaghg:inve : 0.08s CPU 0.09s WALL ( 816 calls) cdiaghg:para : 0.19s CPU 0.19s WALL ( 1632 calls) Called by h_psi: h_psi:vloc : 6.23s CPU 6.41s WALL ( 858 calls) h_psi:vnl : 0.81s CPU 0.84s WALL ( 858 calls) add_vuspsi : 0.41s CPU 0.45s WALL ( 858 calls) General routines calbec : 0.50s CPU 0.51s WALL ( 1068 calls) fft : 0.06s CPU 0.06s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 7.12s CPU 7.22s WALL ( 112312 calls) interpolate : 0.03s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 2.67s CPU 2.82s WALL ( 112696 calls) PWSCF : 17.64s CPU 18.78s WALL This run was terminated on: 18:28:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=