Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:56:41 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 27 20 5 1209 734 113 Max 28 21 6 1216 752 124 Sum 1003 733 211 43655 26695 4309 bravais-lattice index = 14 lattice parameter (alat) = 7.3894 a.u. unit-cell volume = 594.9914 (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)= 7.389396 celldm(2)= 1.000000 celldm(3)= 1.702759 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 1.702759 ) 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 0.587282 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Hf 12.00 178.49000 Hf( 1.00) Te 6.00 127.60000 Te( 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 0.1468205), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2936410), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1468205), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2936410), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1468205), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2936410), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1468205), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2936410), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1468205), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2936410), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1468205), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2936410), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1468205), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2936410), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1468205), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2936410), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1468205), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2936410), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1468205), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2936410), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1468205), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1468205), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1468205), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1468205), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1468205), 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: 43655 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 26695 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 192, 32) NL pseudopotentials 0.15 Mb ( 96, 102) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1216) G-vector shells 0.00 Mb ( 613) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 192, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 23.99775, renormalised to 24.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 30.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.24E-04, avg # of iterations = 2.7 total cpu time spent up to now is 6.4 secs total energy = -182.41855995 Ry Harris-Foulkes estimate = -182.45722184 Ry estimated scf accuracy < 0.07172873 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 3.7 total cpu time spent up to now is 8.8 secs total energy = -182.40615983 Ry Harris-Foulkes estimate = -182.46161185 Ry estimated scf accuracy < 0.12288032 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 3.2 total cpu time spent up to now is 10.8 secs total energy = -182.43304449 Ry Harris-Foulkes estimate = -182.45024596 Ry estimated scf accuracy < 0.05689812 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.5 secs total energy = -182.44064286 Ry Harris-Foulkes estimate = -182.44094291 Ry estimated scf accuracy < 0.00088607 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-06, avg # of iterations = 4.8 total cpu time spent up to now is 15.1 secs total energy = -182.44116960 Ry Harris-Foulkes estimate = -182.44121306 Ry estimated scf accuracy < 0.00015132 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-07, avg # of iterations = 1.7 total cpu time spent up to now is 16.7 secs total energy = -182.44118230 Ry Harris-Foulkes estimate = -182.44118474 Ry estimated scf accuracy < 0.00000715 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 4.3 total cpu time spent up to now is 18.9 secs total energy = -182.44118570 Ry Harris-Foulkes estimate = -182.44118600 Ry estimated scf accuracy < 0.00000129 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-09, avg # of iterations = 1.1 total cpu time spent up to now is 20.4 secs total energy = -182.44118568 Ry Harris-Foulkes estimate = -182.44118578 Ry estimated scf accuracy < 0.00000026 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 3.0 total cpu time spent up to now is 22.4 secs total energy = -182.44118575 Ry Harris-Foulkes estimate = -182.44118575 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-11, avg # of iterations = 2.1 total cpu time spent up to now is 24.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3333 PWs) bands (ev): -54.4291 -54.4291 -28.7155 -28.7155 -20.9728 -20.9728 -20.9567 -20.9567 -4.0774 -4.0774 -2.5370 -2.5370 2.7632 2.7632 6.1058 6.1058 6.3741 6.3741 7.8365 7.8365 8.9135 8.9135 8.9181 8.9181 9.1219 9.1219 9.3035 9.3035 9.3757 9.3757 11.8828 11.8828 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 0.0000 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 0.1468 ( 3334 PWs) bands (ev): -54.4291 -54.4291 -28.7156 -28.7156 -20.9730 -20.9730 -20.9565 -20.9565 -3.9203 -3.9203 -2.8283 -2.8283 3.3608 3.3608 6.1524 6.1524 6.4131 6.4131 6.8086 6.8086 8.3075 8.3075 8.9488 8.9488 9.2130 9.2130 9.2870 9.2870 9.6516 9.6516 12.1643 12.1643 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 0.0369 0.0369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2936 ( 3352 PWs) bands (ev): -54.4291 -54.4291 -28.7157 -28.7157 -20.9731 -20.9731 -20.9567 -20.9567 -3.6132 -3.6132 -3.2562 -3.2562 4.4513 4.4513 5.4017 5.4017 6.2071 6.2071 6.4550 6.4550 8.1150 8.1150 8.7917 8.7917 9.2083 9.2083 9.2688 9.2688 9.7683 9.7683 12.4787 12.4787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3308 PWs) bands (ev): -54.4288 -54.4288 -28.7173 -28.7173 -20.9750 -20.9750 -20.9648 -20.9648 -3.9104 -3.9104 -2.4919 -2.4919 2.9826 2.9826 5.8151 5.8151 6.3139 6.3139 7.0701 7.0701 7.9775 7.9775 8.4392 8.4392 8.9619 8.9619 9.6659 9.6659 9.9507 9.9507 11.8006 11.8006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1468 ( 3330 PWs) bands (ev): -54.4288 -54.4288 -28.7175 -28.7175 -20.9752 -20.9752 -20.9649 -20.9649 -3.7563 -3.7563 -2.7619 -2.7619 3.5311 3.5311 5.7238 5.7238 6.3836 6.3836 6.7767 6.7767 7.5061 7.5061 7.9449 7.9449 9.1663 9.1663 9.8277 9.8277 10.1456 10.1456 11.6014 11.6014 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 0.1443-0.2936 ( 3328 PWs) bands (ev): -54.4288 -54.4288 -28.7175 -28.7175 -20.9752 -20.9752 -20.9648 -20.9648 -3.4520 -3.4520 -3.1682 -3.1682 4.5784 4.5784 4.9829 4.9829 6.3002 6.3002 6.5451 6.5451 7.1465 7.1465 7.9682 7.9682 9.1997 9.1997 9.8512 9.8512 10.5260 10.5260 11.7561 11.7561 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 ( 3338 PWs) bands (ev): -54.4281 -54.4281 -28.7222 -28.7222 -20.9969 -20.9969 -20.9686 -20.9686 -3.4526 -3.4526 -2.3836 -2.3836 3.5843 3.5843 5.0351 5.0351 5.4952 5.4952 6.3342 6.3342 7.1457 7.1457 7.6241 7.6241 8.6665 8.6665 10.1047 10.1047 10.3791 10.3791 12.3711 12.3711 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 0.1468 ( 3334 PWs) bands (ev): -54.4280 -54.4280 -28.7222 -28.7222 -20.9968 -20.9968 -20.9686 -20.9686 -3.2991 -3.2991 -2.6129 -2.6129 3.9860 3.9860 4.9579 4.9579 5.6311 5.6311 6.3833 6.3833 6.7168 6.7168 7.2880 7.2880 8.7742 8.7742 10.0761 10.0761 10.4015 10.4015 12.3826 12.3826 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 0.2887-0.2936 ( 3354 PWs) bands (ev): -54.4281 -54.4281 -28.7224 -28.7224 -20.9969 -20.9969 -20.9688 -20.9688 -3.0450 -3.0450 -2.9116 -2.9116 4.3404 4.3404 4.5472 4.5472 5.8533 5.8533 6.2597 6.2597 6.6453 6.6453 7.5321 7.5321 8.7357 8.7357 10.4351 10.4351 10.8162 10.8162 11.7326 11.7326 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 ( 3342 PWs) bands (ev): -54.4273 -54.4273 -28.7269 -28.7269 -21.0226 -21.0226 -20.9680 -20.9680 -2.8573 -2.8573 -2.3009 -2.3009 3.6210 3.6210 4.5301 4.5301 4.9509 4.9509 6.2088 6.2088 6.3474 6.3474 7.0772 7.0772 8.4073 8.4073 10.6139 10.6139 10.8744 10.8744 11.9620 11.9620 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 0.1468 ( 3354 PWs) bands (ev): -54.4273 -54.4273 -28.7270 -28.7270 -21.0227 -21.0227 -20.9680 -20.9680 -2.6902 -2.6902 -2.4976 -2.4976 3.7321 3.7321 4.3064 4.3064 5.4872 5.4872 5.8425 5.8425 6.2511 6.2511 7.1516 7.1516 8.4489 8.4489 10.5229 10.5229 10.7856 10.7856 12.3882 12.3882 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 0.4330-0.2936 ( 3342 PWs) bands (ev): -54.4273 -54.4273 -28.7269 -28.7269 -21.0226 -21.0226 -20.9680 -20.9680 -2.7347 -2.7347 -2.4313 -2.4313 3.4781 3.4781 4.0305 4.0305 5.6704 5.6704 6.0827 6.0827 6.6200 6.6200 7.5336 7.5336 8.2786 8.2786 10.6724 10.6724 10.9292 10.9292 12.0061 12.0061 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 0.2418 0.2418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3346 PWs) bands (ev): -54.4270 -54.4270 -28.7289 -28.7289 -21.0333 -21.0333 -20.9675 -20.9675 -2.4321 -2.4321 -2.3928 -2.3928 3.0741 3.0741 4.6967 4.6967 5.4421 5.4421 5.4847 5.4847 6.2236 6.2236 6.9554 6.9554 8.3063 8.3063 10.7902 10.7902 11.0960 11.0960 11.5912 11.5912 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 0.0400 0.0400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1468 ( 3336 PWs) bands (ev): -54.4270 -54.4270 -28.7288 -28.7288 -21.0332 -21.0332 -20.9675 -20.9675 -2.5623 -2.5623 -2.2402 -2.2402 3.0309 3.0309 4.1775 4.1775 5.4350 5.4350 6.0465 6.0465 6.2992 6.2992 7.2814 7.2814 8.2649 8.2649 10.8067 10.8067 11.0855 11.0855 11.4915 11.4915 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 0.4665 0.4665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2936 ( 3324 PWs) bands (ev): -54.4270 -54.4270 -28.7287 -28.7287 -21.0331 -21.0331 -20.9675 -20.9675 -2.6184 -2.6184 -2.1610 -2.1610 2.9787 2.9787 3.9032 3.9032 5.4645 5.4645 5.9541 5.9541 6.8720 6.8720 7.6738 7.6738 8.0396 8.0396 10.8206 10.8206 11.0959 11.0959 12.0048 12.0056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3318 PWs) bands (ev): -54.4282 -54.4282 -28.7207 -28.7207 -20.9885 -20.9885 -20.9694 -20.9694 -3.5971 -3.5971 -2.4141 -2.4141 3.3987 3.3987 5.3632 5.3632 5.9285 5.9285 6.2644 6.2644 7.0312 7.0312 7.8997 7.8997 9.0406 9.0406 9.9527 9.9527 10.3049 10.3049 11.7047 11.7047 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 0.1468 ( 3324 PWs) bands (ev): -54.4283 -54.4283 -28.7207 -28.7207 -20.9885 -20.9885 -20.9695 -20.9695 -3.4603 -3.4603 -2.6288 -2.6288 3.7770 3.7770 5.2954 5.2954 5.7707 5.7707 6.3633 6.3633 6.9822 6.9822 7.5020 7.5020 9.2648 9.2648 9.8097 9.8097 10.6433 10.6433 11.7468 11.7468 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 0.2165-0.2936 ( 3344 PWs) bands (ev): -54.4283 -54.4283 -28.7209 -28.7209 -20.9886 -20.9886 -20.9696 -20.9696 -3.1576 -3.1576 -3.0048 -3.0048 4.5305 4.5305 4.6749 4.6749 5.9633 5.9633 6.4217 6.4217 6.7655 6.7655 7.1714 7.1714 9.4224 9.4224 9.8367 9.8367 11.0814 11.0814 11.5708 11.5708 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 ( 3354 PWs) bands (ev): -54.4275 -54.4275 -28.7256 -28.7256 -21.0127 -21.0127 -20.9707 -20.9707 -3.0641 -3.0641 -2.3091 -2.3091 4.0486 4.0486 4.4885 4.4885 4.9938 4.9938 6.0314 6.0314 6.3236 6.3236 7.0793 7.0793 9.1030 9.1030 10.2251 10.2251 10.8682 10.8682 11.7655 11.7655 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 0.1468 ( 3346 PWs) bands (ev): -54.4275 -54.4275 -28.7256 -28.7256 -21.0126 -21.0126 -20.9707 -20.9707 -2.9327 -2.9327 -2.4794 -2.4794 4.1717 4.1717 4.3677 4.3677 5.3088 5.3088 6.0049 6.0049 6.3384 6.3384 6.7805 6.7805 9.2996 9.2996 9.8350 9.8350 10.9242 10.9242 11.7789 11.7789 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 0.3608-0.2936 ( 3346 PWs) bands (ev): -54.4275 -54.4275 -28.7256 -28.7256 -21.0126 -21.0126 -20.9708 -20.9708 -2.7772 -2.7772 -2.6471 -2.6471 3.9966 3.9966 4.1922 4.1922 5.7999 5.7999 6.0790 6.0790 6.3874 6.3874 6.8448 6.8448 9.1119 9.1119 10.0685 10.0685 10.8696 10.8696 11.6776 11.6776 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 ( 3347 PWs) bands (ev): -54.4270 -54.4270 -28.7289 -28.7289 -21.0298 -21.0298 -20.9711 -20.9711 -2.5379 -2.5379 -2.2901 -2.2901 3.3487 3.3487 4.6338 4.6338 5.1605 5.1605 5.7636 5.7636 5.9416 5.9416 6.4108 6.4108 9.1434 9.1434 10.6289 10.6289 11.0047 11.0047 11.6789 11.6789 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 0.1468 ( 3340 PWs) bands (ev): -54.4270 -54.4270 -28.7288 -28.7288 -21.0298 -21.0298 -20.9711 -20.9711 -2.4579 -2.4579 -2.3724 -2.3724 3.3921 3.3921 4.2717 4.2717 5.4183 5.4183 5.8393 5.8393 5.9770 5.9770 6.5181 6.5181 9.0899 9.0899 10.4428 10.4428 10.9792 10.9792 11.7649 11.7649 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 0.5052-0.2936 ( 3346 PWs) bands (ev): -54.4270 -54.4270 -28.7289 -28.7289 -21.0298 -21.0298 -20.9711 -20.9711 -2.5737 -2.5737 -2.2326 -2.2326 3.2702 3.2702 3.9929 3.9929 5.4723 5.4723 5.8182 5.8182 6.3902 6.3902 6.9421 6.9421 8.7314 8.7314 10.5137 10.5137 10.9904 10.9904 11.7474 11.7474 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 ( 3346 PWs) bands (ev): -54.4270 -54.4270 -28.7289 -28.7289 -21.0259 -21.0259 -20.9751 -20.9751 -2.5893 -2.5893 -2.2417 -2.2417 3.8337 3.8337 4.4740 4.4740 4.8829 4.8829 5.4320 5.4320 5.8092 5.8092 6.5223 6.5223 9.7021 9.7021 10.4405 10.4405 10.9680 10.9680 11.5567 11.5567 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 0.1468 ( 3363 PWs) bands (ev): -54.4270 -54.4270 -28.7290 -28.7290 -21.0260 -21.0260 -20.9753 -20.9753 -2.5518 -2.5518 -2.2798 -2.2798 3.7715 3.7715 4.2080 4.2080 5.1222 5.1222 5.6333 5.6333 5.8733 5.8733 6.5081 6.5081 9.5497 9.5497 10.1262 10.1262 10.9624 10.9624 11.6048 11.6048 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 0.4330-0.2936 ( 3342 PWs) bands (ev): -54.4270 -54.4270 -28.7288 -28.7288 -21.0259 -21.0259 -20.9751 -20.9751 -2.4984 -2.4984 -2.3340 -2.3340 3.7041 3.7041 4.0766 4.0766 5.2874 5.2874 5.5658 5.5658 6.2774 6.2774 6.3889 6.3889 9.5138 9.5138 9.7046 9.7046 10.9762 10.9762 11.7516 11.7516 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 ( 3342 PWs) bands (ev): -54.4268 -54.4268 -28.7302 -28.7302 -21.0310 -21.0310 -20.9774 -20.9774 -2.3135 -2.3135 -2.2583 -2.2583 3.5386 3.5386 4.4291 4.4291 4.7915 4.7915 5.5993 5.5993 5.7610 5.7610 6.1144 6.1144 9.8308 9.8308 10.5624 10.5624 10.9204 10.9204 11.6707 11.6707 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 0.1468 ( 3343 PWs) bands (ev): -54.4268 -54.4268 -28.7302 -28.7302 -21.0310 -21.0310 -20.9774 -20.9774 -2.3479 -2.3479 -2.2212 -2.2212 3.5998 3.5998 4.2753 4.2753 4.7101 4.7101 5.5890 5.5890 5.9500 5.9500 6.2010 6.2010 9.6392 9.6392 10.3667 10.3667 10.6628 10.6628 11.8995 11.8995 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 0.5774-0.2936 ( 3352 PWs) bands (ev): -54.4268 -54.4268 -28.7303 -28.7303 -21.0310 -21.0310 -20.9774 -20.9774 -2.3686 -2.3686 -2.1979 -2.1979 3.6613 3.6613 4.1391 4.1391 4.7803 4.7803 5.2577 5.2577 6.1541 6.1541 6.4792 6.4792 9.3838 9.3838 10.2200 10.2200 10.4641 10.4641 12.2506 12.2506 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 0.1443-0.1468 ( 3330 PWs) bands (ev): -54.4288 -54.4288 -28.7175 -28.7175 -20.9752 -20.9752 -20.9649 -20.9649 -3.7619 -3.7619 -2.7520 -2.7520 3.5044 3.5044 5.7698 5.7698 6.2715 6.2715 6.7237 6.7237 7.4730 7.4730 8.2176 8.2176 9.1733 9.1733 9.8598 9.8598 10.3361 10.3361 11.7987 11.7987 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 0.9658 0.9658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1468 ( 3334 PWs) bands (ev): -54.4280 -54.4280 -28.7222 -28.7222 -20.9968 -20.9968 -20.9686 -20.9686 -3.3496 -3.3496 -2.5338 -2.5338 3.7312 3.7312 4.9918 4.9918 5.4328 5.4328 6.2187 6.2187 7.2780 7.2780 7.8607 7.8607 8.5906 8.5906 10.3975 10.3975 10.9119 10.9119 11.7747 11.7747 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 0.4330-0.1468 ( 3354 PWs) bands (ev): -54.4273 -54.4273 -28.7270 -28.7270 -21.0227 -21.0227 -20.9680 -20.9680 -2.8717 -2.8717 -2.2641 -2.2641 3.3586 3.3586 4.1747 4.1747 5.3537 5.3537 6.0820 6.0820 6.9177 6.9177 7.5594 7.5594 8.2198 8.2198 10.6631 10.6631 11.0170 11.0170 11.7121 11.7121 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 0.9602 0.9602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1468 ( 3346 PWs) bands (ev): -54.4275 -54.4275 -28.7256 -28.7256 -21.0126 -21.0126 -20.9707 -20.9707 -3.0003 -3.0003 -2.3853 -2.3853 3.8126 3.8126 4.3989 4.3989 5.3622 5.3622 5.9683 5.9683 6.5368 6.5368 7.2775 7.2775 8.8925 8.8925 10.3768 10.3768 11.0570 11.0570 11.4690 11.4690 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 0.5052-0.1468 ( 3340 PWs) bands (ev): -54.4270 -54.4270 -28.7288 -28.7288 -21.0298 -21.0298 -20.9711 -20.9711 -2.6086 -2.6086 -2.1952 -2.1952 3.2314 3.2314 4.1810 4.1810 5.4183 5.4183 5.8252 5.8252 6.2149 6.2149 6.8082 6.8082 8.8637 8.8637 10.6834 10.6834 11.0230 11.0230 11.7099 11.7099 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 8.2631 ev ! total energy = -182.44118575 Ry Harris-Foulkes estimate = -182.44118575 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -48.24442109 Ry hartree contribution = 32.04211968 Ry xc contribution = -74.79583325 Ry ewald contribution = -91.44297153 Ry smearing contrib. (-TS) = -0.00007956 Ry convergence has been achieved in 10 iterations Writing output data file HfTe2.save init_run : 0.84s CPU 0.89s WALL ( 1 calls) electrons : 20.94s CPU 21.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.51s CPU 0.53s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 16.67s CPU 17.17s WALL ( 11 calls) sum_band : 3.64s CPU 3.68s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.03s WALL ( 11 calls) newd : 0.61s CPU 0.63s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 805 calls) cegterg : 15.63s CPU 15.95s WALL ( 385 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.20s WALL ( 385 calls) addusdens : 0.36s CPU 0.38s WALL ( 11 calls) Called by *egterg: h_psi : 10.16s CPU 10.41s WALL ( 1515 calls) s_psi : 0.58s CPU 0.54s WALL ( 1515 calls) g_psi : 0.04s CPU 0.02s WALL ( 1095 calls) cdiaghg : 4.07s CPU 4.23s WALL ( 1445 calls) cegterg:over : 0.33s CPU 0.36s WALL ( 1095 calls) cegterg:upda : 0.34s CPU 0.31s WALL ( 1095 calls) cegterg:last : 0.14s CPU 0.13s WALL ( 385 calls) cdiaghg:chol : 0.24s CPU 0.24s WALL ( 1445 calls) cdiaghg:inve : 0.08s CPU 0.07s WALL ( 1445 calls) cdiaghg:para : 0.29s CPU 0.27s WALL ( 2890 calls) Called by h_psi: h_psi:vloc : 8.87s CPU 9.12s WALL ( 1515 calls) h_psi:vnl : 1.25s CPU 1.27s WALL ( 1515 calls) add_vuspsi : 0.67s CPU 0.68s WALL ( 1515 calls) General routines calbec : 0.76s CPU 0.77s WALL ( 1900 calls) fft : 0.06s CPU 0.06s WALL ( 335 calls) ffts : 0.02s CPU 0.01s WALL ( 88 calls) fftw : 10.09s CPU 10.30s WALL ( 153316 calls) interpolate : 0.03s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 3.98s CPU 4.15s WALL ( 153739 calls) PWSCF : 24.48s CPU 26.09s WALL This run was terminated on: 18:57: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=