Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:56:35 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 24 18 5 956 582 92 Max 25 19 7 961 602 98 Sum 871 649 199 34529 21315 3417 bravais-lattice index = 14 lattice parameter (alat) = 6.9296 a.u. unit-cell volume = 471.8344 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 6.929625 celldm(2)= 1.000000 celldm(3)= 1.637306 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 1.637306 ) 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 0.610759 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Se 6.00 78.96000 Se( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1526899), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3053797), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1526899), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3053797), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1526899), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3053797), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1526899), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3053797), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1526899), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3053797), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1526899), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3053797), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1526899), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3053797), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1526899), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3053797), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1526899), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3053797), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1526899), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3053797), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1526899), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1526899), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1526899), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1526899), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1526899), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 34529 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 21315 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 166, 32) NL pseudopotentials 0.08 Mb ( 83, 62) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 960) G-vector shells 0.00 Mb ( 492) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 166, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 62, 2, 32) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 23.99804, renormalised to 24.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 19.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.48E-04, avg # of iterations = 1.1 total cpu time spent up to now is 4.2 secs total energy = -167.05913537 Ry Harris-Foulkes estimate = -167.13982511 Ry estimated scf accuracy < 0.13033108 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-04, avg # of iterations = 3.2 total cpu time spent up to now is 5.9 secs total energy = -167.05233930 Ry Harris-Foulkes estimate = -167.13548324 Ry estimated scf accuracy < 0.17012832 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-04, avg # of iterations = 2.9 total cpu time spent up to now is 7.3 secs total energy = -167.09520715 Ry Harris-Foulkes estimate = -167.11411074 Ry estimated scf accuracy < 0.05573804 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 2.3 total cpu time spent up to now is 8.5 secs total energy = -167.10292353 Ry Harris-Foulkes estimate = -167.10335256 Ry estimated scf accuracy < 0.00123761 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-06, avg # of iterations = 4.4 total cpu time spent up to now is 10.3 secs total energy = -167.10330161 Ry Harris-Foulkes estimate = -167.10332974 Ry estimated scf accuracy < 0.00008321 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-07, avg # of iterations = 1.9 total cpu time spent up to now is 11.3 secs total energy = -167.10330729 Ry Harris-Foulkes estimate = -167.10331036 Ry estimated scf accuracy < 0.00000732 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 12.7 secs total energy = -167.10330974 Ry Harris-Foulkes estimate = -167.10330995 Ry estimated scf accuracy < 0.00000061 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 2.1 total cpu time spent up to now is 13.8 secs total energy = -167.10330981 Ry Harris-Foulkes estimate = -167.10330982 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-11, avg # of iterations = 3.5 total cpu time spent up to now is 15.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2671 PWs) bands (ev): -53.6752 -53.6752 -27.9711 -27.9711 -20.2783 -20.2783 -20.1919 -20.1919 -5.2598 -5.2598 -3.6123 -3.6123 3.0622 3.0622 5.9018 5.9018 5.9915 5.9915 8.2723 8.2723 8.8400 8.8400 8.8450 8.8450 10.0118 10.0118 10.1315 10.1315 10.4088 10.4088 13.3278 13.3279 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 0.9229 0.9229 0.8924 0.8924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1527 ( 2665 PWs) bands (ev): -53.6752 -53.6752 -27.9710 -27.9710 -20.2784 -20.2784 -20.1919 -20.1919 -5.1093 -5.1093 -3.8694 -3.8694 3.6227 3.6227 5.9395 5.9395 6.0264 6.0264 7.3364 7.3364 8.3814 8.3814 8.7141 8.7141 10.0555 10.0555 10.1046 10.1046 10.6936 10.6936 13.6552 13.6555 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 0.0000-0.3054 ( 2654 PWs) bands (ev): -53.6751 -53.6751 -27.9709 -27.9709 -20.2783 -20.2783 -20.1920 -20.1920 -4.8697 -4.8697 -4.2080 -4.2080 4.5640 4.5640 5.9802 5.9802 6.0200 6.0200 6.0634 6.0634 8.2361 8.2361 8.5890 8.5890 10.0398 10.0398 10.0773 10.0773 10.7870 10.7870 13.9901 13.9902 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 0.1443-0.0000 ( 2657 PWs) bands (ev): -53.6743 -53.6743 -27.9754 -27.9754 -20.2810 -20.2810 -20.2122 -20.2122 -5.0854 -5.0854 -3.6147 -3.6147 3.3046 3.3046 5.6472 5.6472 6.0256 6.0256 7.2942 7.2942 8.1064 8.1064 8.6005 8.6005 9.9754 9.9754 10.5827 10.5827 10.7994 10.7994 12.9953 12.9953 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 0.1443 0.1527 ( 2658 PWs) bands (ev): -53.6743 -53.6743 -27.9754 -27.9754 -20.2812 -20.2812 -20.2122 -20.2122 -4.9373 -4.9373 -3.8510 -3.8510 3.8049 3.8049 5.5595 5.5595 6.1007 6.1007 7.1441 7.1441 7.7650 7.7650 8.0022 8.0022 9.9932 9.9932 10.6397 10.6397 11.1025 11.1025 12.8744 12.8744 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 0.1443-0.3054 ( 2652 PWs) bands (ev): -53.6743 -53.6743 -27.9754 -27.9754 -20.2812 -20.2812 -20.2122 -20.2122 -4.7023 -4.7023 -4.1647 -4.1647 4.7037 4.7037 5.0718 5.0718 6.0797 6.0797 6.8584 6.8584 7.3047 7.3047 8.0020 8.0020 10.0034 10.0034 10.6303 10.6303 11.4564 11.4564 13.0625 13.0625 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 0.2887-0.0000 ( 2649 PWs) bands (ev): -53.6723 -53.6723 -27.9862 -27.9862 -20.3028 -20.3028 -20.2453 -20.2453 -4.6263 -4.6263 -3.6215 -3.6215 3.9448 3.9448 5.1262 5.1262 5.5786 5.5786 6.1524 6.1524 7.4163 7.4163 7.8387 7.8387 9.5640 9.5640 11.2179 11.2179 11.4219 11.4219 13.6936 13.6936 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 0.2887 0.1527 ( 2660 PWs) bands (ev): -53.6723 -53.6723 -27.9863 -27.9863 -20.3029 -20.3029 -20.2455 -20.2455 -4.4734 -4.4734 -3.8268 -3.8268 4.2804 4.2804 4.9393 4.9393 5.8513 5.8513 6.2283 6.2283 7.1583 7.1583 7.4035 7.4035 9.5798 9.5798 11.2277 11.2277 11.4348 11.4348 13.6705 13.6705 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 0.2887-0.3054 ( 2644 PWs) bands (ev): -53.6723 -53.6723 -27.9862 -27.9862 -20.3028 -20.3028 -20.2454 -20.2454 -4.2947 -4.2947 -4.0289 -4.0289 4.3697 4.3697 4.6882 4.6882 6.0765 6.0765 6.1460 6.1460 7.2199 7.2199 7.6046 7.6046 9.5376 9.5376 11.4001 11.4001 11.8835 11.8835 13.0869 13.0869 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 0.4330-0.0000 ( 2653 PWs) bands (ev): -53.6703 -53.6703 -27.9972 -27.9972 -20.3479 -20.3479 -20.2539 -20.2539 -4.0944 -4.0944 -3.6247 -3.6247 3.7777 3.7777 4.9209 4.9209 5.2808 5.2808 6.1540 6.1540 6.6623 6.6623 7.1995 7.1995 9.2417 9.2417 11.7832 11.7832 12.1080 12.1080 13.9276 13.9276 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 0.4330 0.1527 ( 2641 PWs) bands (ev): -53.6703 -53.6703 -27.9970 -27.9970 -20.3478 -20.3478 -20.2539 -20.2539 -3.9212 -3.9212 -3.8160 -3.8160 3.8297 3.8297 4.6857 4.6857 5.8968 5.8968 6.0926 6.0926 6.2879 6.2879 7.2500 7.2500 9.2472 9.2472 11.7572 11.7572 11.9818 11.9818 14.1521 14.1521 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 0.4330-0.3054 ( 2646 PWs) bands (ev): -53.6703 -53.6703 -27.9971 -27.9971 -20.3479 -20.3479 -20.2540 -20.2540 -4.0503 -4.0503 -3.6609 -3.6609 3.5873 3.5873 4.3418 4.3418 5.9165 5.9165 6.0790 6.0790 7.1386 7.1386 7.6157 7.6157 9.0986 9.0986 11.8367 11.8367 12.1013 12.1013 13.6487 13.6488 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 = 0.0000-0.5774 0.0000 ( 2678 PWs) bands (ev): -53.6695 -53.6695 -28.0019 -28.0019 -20.3692 -20.3692 -20.2548 -20.2548 -3.8545 -3.8545 -3.6112 -3.6112 3.2506 3.2506 5.2441 5.2441 5.6242 5.6242 5.9765 5.9765 6.1122 6.1122 7.1193 7.1193 9.1291 9.1291 12.0431 12.0431 12.3960 12.3960 13.7281 13.7281 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 = 0.0000-0.5774 0.1527 ( 2646 PWs) bands (ev): -53.6694 -53.6694 -28.0016 -28.0016 -20.3690 -20.3690 -20.2546 -20.2546 -3.9418 -3.9418 -3.5050 -3.5050 3.2014 3.2014 4.6443 4.6443 5.7616 5.7616 5.9651 5.9651 6.7376 6.7376 7.3977 7.3977 9.0784 9.0784 12.0475 12.0475 12.3972 12.3972 13.2930 13.2930 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 = 0.0000-0.5774-0.3054 ( 2652 PWs) bands (ev): -53.6694 -53.6694 -28.0017 -28.0017 -20.3690 -20.3690 -20.2547 -20.2547 -3.9989 -3.9989 -3.4286 -3.4286 3.1362 3.1362 4.3925 4.3925 5.7523 5.7523 5.8815 5.8815 7.2835 7.2835 7.7602 7.7602 8.9108 8.9108 12.0489 12.0489 12.4006 12.4006 13.3095 13.7337 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 0.0616 0.0616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2663 PWs) bands (ev): -53.6729 -53.6729 -27.9832 -27.9832 -20.2917 -20.2917 -20.2407 -20.2407 -4.7672 -4.7672 -3.6193 -3.6193 3.7585 3.7585 5.3203 5.3203 5.9294 5.9294 6.2295 6.2295 7.2321 7.2321 8.1804 8.1804 10.0848 10.0848 10.7234 10.7234 11.4123 11.4123 13.0556 13.0556 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 = 0.1250 0.2165 0.1527 ( 2664 PWs) bands (ev): -53.6729 -53.6729 -27.9832 -27.9832 -20.2918 -20.2918 -20.2407 -20.2407 -4.6380 -4.6380 -3.8009 -3.8009 4.0404 4.0404 5.2483 5.2483 5.8316 5.8316 6.3495 6.3495 7.2346 7.2346 7.8213 7.8213 10.2222 10.2222 10.5912 10.5912 11.7244 11.7244 13.1783 13.1783 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 = 0.1250 0.2165-0.3054 ( 2646 PWs) bands (ev): -53.6729 -53.6729 -27.9830 -27.9830 -20.2918 -20.2918 -20.2406 -20.2406 -4.4050 -4.4050 -4.0844 -4.0844 4.5647 4.5647 4.7948 4.7948 5.9598 5.9598 6.5695 6.5695 7.1143 7.1143 7.3956 7.3956 10.3433 10.3433 10.5558 10.5558 12.1009 12.1009 12.9063 12.9063 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 = 0.1250 0.3608-0.0000 ( 2655 PWs) bands (ev): -53.6709 -53.6709 -27.9940 -27.9940 -20.3264 -20.3264 -20.2601 -20.2601 -4.2596 -4.2596 -3.6248 -3.6248 4.3423 4.3423 4.7462 4.7462 5.1425 5.1425 6.0228 6.0228 6.5707 6.5707 7.3871 7.3871 9.9751 9.9751 11.1961 11.1961 12.1252 12.1252 13.1371 13.1371 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 = 0.1250 0.3608 0.1527 ( 2652 PWs) bands (ev): -53.6709 -53.6709 -27.9939 -27.9939 -20.3264 -20.3264 -20.2601 -20.2601 -4.1266 -4.1266 -3.7809 -3.7809 4.3999 4.3999 4.4990 4.4990 5.5720 5.5720 6.1524 6.1524 6.5375 6.5375 7.0736 7.0736 10.1212 10.1212 10.8715 10.8715 12.1594 12.1594 13.3398 13.3398 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 = 0.1250 0.3608-0.3054 ( 2644 PWs) bands (ev): -53.6709 -53.6709 -27.9939 -27.9939 -20.3264 -20.3264 -20.2601 -20.2601 -4.0371 -4.0371 -3.8697 -3.8697 4.1005 4.1005 4.3656 4.3656 5.9742 5.9742 6.1784 6.1784 6.7110 6.7110 7.2723 7.2723 9.9273 9.9273 11.0604 11.0604 12.1729 12.1729 13.2186 13.2186 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 = 0.1250 0.5052-0.0000 ( 2645 PWs) bands (ev): -53.6694 -53.6694 -28.0015 -28.0015 -20.3593 -20.3593 -20.2647 -20.2647 -3.8510 -3.8510 -3.6163 -3.6163 3.5434 3.5434 4.9966 4.9966 5.5291 5.5291 5.9045 5.9045 6.2218 6.2218 6.6541 6.6541 9.9234 9.9234 11.7629 11.7629 12.2607 12.2607 13.5297 13.5297 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 = 0.1250 0.5052 0.1527 ( 2646 PWs) bands (ev): -53.6694 -53.6694 -28.0016 -28.0016 -20.3593 -20.3593 -20.2647 -20.2647 -3.8267 -3.8267 -3.6409 -3.6409 3.5577 3.5577 4.6827 4.6827 5.7454 5.7454 5.9523 5.9523 6.2994 6.2994 6.7731 6.7731 9.8618 9.8618 11.6070 11.6070 12.2454 12.2454 13.4386 13.4386 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 = 0.1250 0.5052-0.3054 ( 2638 PWs) bands (ev): -53.6694 -53.6694 -28.0015 -28.0015 -20.3593 -20.3593 -20.2647 -20.2647 -3.9336 -3.9336 -3.5134 -3.5134 3.4442 3.4442 4.3750 4.3750 5.7127 5.7127 5.9785 5.9785 6.6860 6.6860 7.2659 7.2659 9.5702 9.5702 11.6714 11.6714 12.2519 12.2519 13.3757 13.3757 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 = 0.2500 0.4330-0.0000 ( 2642 PWs) bands (ev): -53.6694 -53.6694 -28.0015 -28.0015 -20.3469 -20.3469 -20.2775 -20.2775 -3.8477 -3.8477 -3.6212 -3.6212 4.0442 4.0442 4.8029 4.8029 5.1458 5.1458 5.6376 5.6376 6.0480 6.0480 6.9238 6.9238 10.5815 10.5815 11.4326 11.4326 12.2000 12.2000 13.0519 13.0519 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 = 0.2500 0.4330 0.1527 ( 2641 PWs) bands (ev): -53.6694 -53.6694 -28.0015 -28.0015 -20.3469 -20.3469 -20.2776 -20.2776 -3.8351 -3.8351 -3.6323 -3.6323 3.9911 3.9911 4.4610 4.4610 5.3985 5.3985 5.8731 5.8731 6.1760 6.1760 6.8627 6.8627 10.5201 10.5201 11.0963 11.0963 12.2161 12.2161 13.2247 13.2247 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 = 0.2500 0.4330-0.3054 ( 2642 PWs) bands (ev): -53.6694 -53.6694 -28.0015 -28.0015 -20.3469 -20.3469 -20.2776 -20.2776 -3.8210 -3.8210 -3.6449 -3.6449 3.9363 3.9363 4.2852 4.2852 5.5836 5.5836 5.8738 5.8738 6.4509 6.4509 6.8123 6.8123 10.5261 10.5261 10.7202 10.7202 12.2283 12.2283 13.3748 13.3748 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 = 0.2500 0.5774-0.0000 ( 2634 PWs) bands (ev): -53.6688 -53.6688 -28.0045 -28.0045 -20.3547 -20.3547 -20.2854 -20.2854 -3.6822 -3.6822 -3.5942 -3.5942 3.8278 3.8278 4.7050 4.7050 4.9906 4.9906 5.9048 5.9048 6.0039 6.0039 6.6116 6.6116 10.7080 10.7080 11.6908 11.6908 12.0194 12.0194 13.3263 13.3264 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 = 0.2500 0.5774 0.1527 ( 2640 PWs) bands (ev): -53.6688 -53.6688 -28.0046 -28.0046 -20.3547 -20.3547 -20.2855 -20.2855 -3.7176 -3.7176 -3.5586 -3.5586 3.8803 3.8803 4.5406 4.5406 4.9783 4.9783 6.0054 6.0054 6.1802 6.1802 6.5461 6.5461 10.5720 10.5720 11.5099 11.5099 11.8278 11.8278 13.5158 13.5158 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 = 0.2500 0.5774-0.3054 ( 2640 PWs) bands (ev): -53.6688 -53.6688 -28.0047 -28.0047 -20.3547 -20.3547 -20.2856 -20.2856 -3.7415 -3.7415 -3.5346 -3.5346 3.9170 3.9170 4.4257 4.4257 5.0891 5.0891 5.7224 5.7224 6.3764 6.3764 6.7196 6.7196 10.3929 10.3929 11.4039 11.4039 11.6309 11.6309 13.8352 13.8352 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 0.1443-0.1527 ( 2658 PWs) bands (ev): -53.6743 -53.6743 -27.9754 -27.9754 -20.2812 -20.2812 -20.2122 -20.2122 -4.9443 -4.9443 -3.8393 -3.8393 3.7680 3.7680 5.6160 5.6160 6.0081 6.0081 7.0123 7.0123 7.8180 7.8180 8.2487 8.2487 10.0131 10.0131 10.6274 10.6274 11.2630 11.2630 13.0425 13.0425 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 0.2887-0.1527 ( 2660 PWs) bands (ev): -53.6723 -53.6723 -27.9863 -27.9863 -20.3029 -20.3029 -20.2455 -20.2455 -4.5400 -4.5400 -3.7319 -3.7319 3.9396 3.9396 5.0779 5.0779 5.6369 5.6369 6.0471 6.0471 7.5862 7.5862 8.0898 8.0898 9.4694 9.4694 11.3541 11.3541 11.9608 11.9608 13.0218 13.0218 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 0.4330-0.1527 ( 2641 PWs) bands (ev): -53.6703 -53.6703 -27.9970 -27.9970 -20.3478 -20.3478 -20.2539 -20.2539 -4.1481 -4.1481 -3.5446 -3.5446 3.5306 3.5306 4.4309 4.4309 5.7412 5.7412 5.9821 5.9821 7.2882 7.2882 7.6833 7.6833 9.0977 9.0977 11.8129 11.8129 12.2488 12.2488 13.6497 13.6498 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 =-0.1250 0.3608-0.1527 ( 2652 PWs) bands (ev): -53.6709 -53.6709 -27.9939 -27.9939 -20.3264 -20.3264 -20.2601 -20.2601 -4.2209 -4.2209 -3.6628 -3.6628 4.0165 4.0165 4.5479 4.5479 5.6566 5.6566 5.9540 5.9540 6.7975 6.7975 7.6312 7.6312 9.7852 9.7852 11.3422 11.3422 12.2696 12.2696 12.9500 12.9500 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 =-0.1250 0.5052-0.1527 ( 2646 PWs) bands (ev): -53.6694 -53.6694 -28.0016 -28.0016 -20.3593 -20.3593 -20.2647 -20.2647 -3.9453 -3.9453 -3.5014 -3.5014 3.4396 3.4396 4.5021 4.5021 5.7097 5.7097 5.9687 5.9687 6.5192 6.5192 7.1263 7.1263 9.6818 9.6818 11.8183 11.8183 12.2694 12.2694 13.3706 13.3706 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 8.8738 ev ! total energy = -167.10330982 Ry Harris-Foulkes estimate = -167.10330982 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -45.54050303 Ry hartree contribution = 31.09425239 Ry xc contribution = -54.59551430 Ry ewald contribution = -98.06153466 Ry smearing contrib. (-TS) = -0.00001021 Ry convergence has been achieved in 9 iterations Writing output data file HfSe2.save init_run : 0.49s CPU 0.56s WALL ( 1 calls) electrons : 13.02s CPU 13.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.37s CPU 0.41s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 10.92s CPU 11.31s WALL ( 10 calls) sum_band : 1.84s CPU 1.89s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.02s WALL ( 10 calls) newd : 0.22s CPU 0.23s WALL ( 10 calls) mix_rho : 0.01s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 735 calls) cegterg : 10.48s CPU 10.79s WALL ( 350 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.40s WALL ( 350 calls) addusdens : 0.14s CPU 0.15s WALL ( 10 calls) Called by *egterg: h_psi : 6.38s CPU 6.60s WALL ( 1321 calls) s_psi : 0.23s CPU 0.22s WALL ( 1321 calls) g_psi : 0.01s CPU 0.02s WALL ( 936 calls) cdiaghg : 3.36s CPU 3.48s WALL ( 1251 calls) cegterg:over : 0.31s CPU 0.28s WALL ( 936 calls) cegterg:upda : 0.21s CPU 0.21s WALL ( 936 calls) cegterg:last : 0.09s CPU 0.10s WALL ( 350 calls) cdiaghg:chol : 0.16s CPU 0.18s WALL ( 1251 calls) cdiaghg:inve : 0.05s CPU 0.06s WALL ( 1251 calls) cdiaghg:para : 0.23s CPU 0.22s WALL ( 2502 calls) Called by h_psi: h_psi:vloc : 5.83s CPU 6.03s WALL ( 1321 calls) h_psi:vnl : 0.54s CPU 0.56s WALL ( 1321 calls) add_vuspsi : 0.30s CPU 0.28s WALL ( 1321 calls) General routines calbec : 0.33s CPU 0.36s WALL ( 1671 calls) fft : 0.07s CPU 0.04s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 6.51s CPU 6.74s WALL ( 139688 calls) interpolate : 0.02s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 3.58s CPU 3.54s WALL ( 140072 calls) PWSCF : 15.54s CPU 17.43s WALL This run was terminated on: 18:56:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=