Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 8:54 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 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 52 28 8 1506 592 95 Max 53 29 9 1511 607 99 Sum 1891 1027 301 54313 21595 3479 bravais-lattice index = 14 lattice parameter (alat) = 10.2890 a.u. unit-cell volume = 770.2092 (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 = 35.0000 Ry charge density cutoff = 259.0000 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)= 10.289033 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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 PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 Te 6.00 127.60000 Te( 1.00) Rb 9.00 85.46780 Rb( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 54313 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 21595 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 162, 32) NL pseudopotentials 0.13 Mb ( 81, 102) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1511) G-vector shells 0.00 Mb ( 419) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 162, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 23.95408, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 36.8 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.62E-04, avg # of iterations = 2.4 total cpu time spent up to now is 7.2 secs total energy = -147.02884437 Ry Harris-Foulkes estimate = -147.13312058 Ry estimated scf accuracy < 0.16145046 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-04, avg # of iterations = 3.3 total cpu time spent up to now is 9.1 secs total energy = -147.07171176 Ry Harris-Foulkes estimate = -147.09667521 Ry estimated scf accuracy < 0.04377334 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 3.1 total cpu time spent up to now is 11.0 secs total energy = -147.08209308 Ry Harris-Foulkes estimate = -147.08180828 Ry estimated scf accuracy < 0.00082981 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 5.3 total cpu time spent up to now is 13.5 secs total energy = -147.08230663 Ry Harris-Foulkes estimate = -147.08231093 Ry estimated scf accuracy < 0.00002569 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 2.7 total cpu time spent up to now is 15.4 secs total energy = -147.08231218 Ry Harris-Foulkes estimate = -147.08231136 Ry estimated scf accuracy < 0.00000311 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 17.5 secs total energy = -147.08231349 Ry Harris-Foulkes estimate = -147.08231372 Ry estimated scf accuracy < 0.00000037 Ry iteration # 7 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 2.3 total cpu time spent up to now is 19.4 secs total energy = -147.08231362 Ry Harris-Foulkes estimate = -147.08231364 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 21.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -21.5765 -21.5765 -21.4404 -21.4404 -6.4932 -6.4932 -6.1151 -6.1151 -5.6619 -5.6619 -5.6619 -5.6619 -5.2294 -5.2294 -5.2294 -5.2294 -4.3169 -4.3169 3.5255 3.5255 4.1534 4.1534 4.1534 4.1534 7.0315 7.0315 8.7276 8.7276 8.7276 8.7276 11.6884 11.6885 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 0.2041 ( 2704 PWs) bands (ev): -21.5667 -21.5667 -21.4488 -21.4488 -6.4806 -6.4806 -6.1843 -6.1843 -5.6621 -5.6621 -5.6401 -5.6401 -5.3949 -5.3949 -5.2651 -5.2651 -4.0693 -4.0693 3.5391 3.5391 4.0928 4.0928 4.2451 4.2451 7.6548 7.6548 8.8453 8.8453 8.8550 8.8550 10.9698 10.9698 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 0.4082 ( 2695 PWs) bands (ev): -21.5407 -21.5407 -21.4726 -21.4726 -6.4674 -6.4674 -6.3136 -6.3136 -5.7218 -5.7218 -5.5763 -5.5763 -5.5146 -5.5146 -5.3568 -5.3568 -3.7308 -3.7308 3.5889 3.5889 4.1429 4.1429 4.4415 4.4415 8.6069 8.6069 9.1674 9.1674 9.1935 9.1935 10.1030 10.1030 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 0.0000-0.6124 ( 2692 PWs) bands (ev): -21.5061 -21.5061 -21.5060 -21.5060 -6.4866 -6.4866 -6.3499 -6.3499 -5.7746 -5.7746 -5.5207 -5.5207 -5.4967 -5.4967 -5.4503 -5.4503 -3.5985 -3.5985 3.6449 3.6449 4.2095 4.2095 4.5474 4.5474 8.9272 8.9272 9.3524 9.3525 9.4306 9.4306 9.4465 9.4465 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 0.1925-0.0680 ( 2704 PWs) bands (ev): -21.5667 -21.5667 -21.4488 -21.4488 -6.4806 -6.4806 -6.1843 -6.1843 -5.6621 -5.6621 -5.6401 -5.6401 -5.3949 -5.3949 -5.2651 -5.2651 -4.0693 -4.0693 3.5391 3.5391 4.0928 4.0928 4.2451 4.2451 7.6548 7.6548 8.8453 8.8453 8.8550 8.8550 10.9698 10.9698 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 0.1925 0.1361 ( 2694 PWs) bands (ev): -21.5643 -21.5643 -21.4508 -21.4508 -6.4818 -6.4818 -6.2292 -6.2292 -5.7049 -5.7049 -5.5767 -5.5767 -5.4682 -5.4682 -5.2064 -5.2064 -4.0203 -4.0203 3.4928 3.4928 4.0927 4.0927 4.3171 4.3171 7.8488 7.8488 8.7172 8.7172 8.9462 8.9462 11.3376 11.3418 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 0.1925 0.3402 ( 2701 PWs) bands (ev): -21.5458 -21.5458 -21.4673 -21.4673 -6.4877 -6.4877 -6.3645 -6.3645 -5.7495 -5.7495 -5.5798 -5.5798 -5.4812 -5.4812 -5.2408 -5.2408 -3.7616 -3.7616 3.4911 3.4911 4.1708 4.1708 4.4712 4.4712 8.2888 8.2888 9.1085 9.1085 9.2670 9.2670 10.3998 10.3998 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 0.1925-0.6804 ( 2708 PWs) bands (ev): -21.5171 -21.5171 -21.4944 -21.4944 -6.5561 -6.5561 -6.3804 -6.3804 -5.8032 -5.8032 -5.6026 -5.6026 -5.3961 -5.3961 -5.3282 -5.3282 -3.5894 -3.5894 3.6422 3.6422 4.2155 4.2155 4.5415 4.5415 8.1721 8.1721 9.5380 9.5380 9.6266 9.6266 9.9928 9.9928 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 0.1925-0.4763 ( 2690 PWs) bands (ev): -21.5256 -21.5256 -21.4863 -21.4863 -6.5377 -6.5377 -6.3577 -6.3577 -5.7901 -5.7901 -5.5955 -5.5955 -5.4506 -5.4506 -5.3060 -5.3060 -3.6244 -3.6244 3.6555 3.6555 4.1913 4.1913 4.4786 4.4786 8.2769 8.2769 9.3848 9.3848 9.4613 9.4613 10.2622 10.2622 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 0.1925-0.2722 ( 2690 PWs) bands (ev): -21.5523 -21.5523 -21.4616 -21.4616 -6.4802 -6.4802 -6.2843 -6.2843 -5.7156 -5.7156 -5.5625 -5.5625 -5.5309 -5.5309 -5.2634 -5.2634 -3.8431 -3.8431 3.5521 3.5521 4.1116 4.1116 4.3664 4.3664 8.3067 8.3067 8.9886 8.9886 9.0045 9.0045 10.5993 10.5993 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 0.3849-0.1361 ( 2695 PWs) bands (ev): -21.5407 -21.5407 -21.4726 -21.4726 -6.4674 -6.4674 -6.3136 -6.3136 -5.7218 -5.7218 -5.5763 -5.5763 -5.5146 -5.5146 -5.3568 -5.3568 -3.7308 -3.7308 3.5889 3.5889 4.1429 4.1429 4.4415 4.4415 8.6069 8.6069 9.1674 9.1674 9.1935 9.1935 10.1030 10.1030 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 0.3849 0.0680 ( 2701 PWs) bands (ev): -21.5458 -21.5458 -21.4673 -21.4673 -6.4877 -6.4877 -6.3645 -6.3645 -5.7495 -5.7495 -5.5798 -5.5798 -5.4812 -5.4812 -5.2408 -5.2408 -3.7616 -3.7616 3.4911 3.4911 4.1708 4.1708 4.4712 4.4712 8.2888 8.2888 9.1085 9.1085 9.2670 9.2670 10.3998 10.3998 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 0.3849 0.2722 ( 2690 PWs) bands (ev): -21.5398 -21.5398 -21.4718 -21.4718 -6.5431 -6.5431 -6.4873 -6.4873 -5.7887 -5.7887 -5.6141 -5.6141 -5.3614 -5.3614 -5.1609 -5.1609 -3.6714 -3.6714 3.3346 3.3346 4.3180 4.3180 4.6440 4.6440 7.8517 7.8517 9.5253 9.5253 9.5486 9.5486 9.9276 9.9276 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 0.3849-0.7485 ( 2690 PWs) bands (ev): -21.5248 -21.5248 -21.4855 -21.4855 -6.6612 -6.6612 -6.4618 -6.4618 -5.8197 -5.8197 -5.6350 -5.6350 -5.2773 -5.2773 -5.1917 -5.1917 -3.5629 -3.5629 3.4329 3.4329 4.3614 4.3614 4.6885 4.6885 7.5999 7.5999 9.1784 9.1784 9.9301 9.9301 10.5344 10.5344 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 0.3849-0.5443 ( 2672 PWs) bands (ev): -21.5053 -21.5053 -21.5051 -21.5051 -6.6527 -6.6527 -6.4058 -6.4058 -5.8278 -5.8278 -5.6390 -5.6390 -5.3011 -5.3011 -5.2562 -5.2562 -3.5456 -3.5456 3.6834 3.6834 4.2207 4.2207 4.5655 4.5655 7.7194 7.7194 9.3974 9.3974 9.9532 9.9532 10.4069 10.4070 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 0.3849-0.3402 ( 2690 PWs) bands (ev): -21.5256 -21.5256 -21.4863 -21.4863 -6.5377 -6.5377 -6.3577 -6.3577 -5.7901 -5.7901 -5.5955 -5.5955 -5.4506 -5.4506 -5.3060 -5.3060 -3.6244 -3.6244 3.6555 3.6555 4.1913 4.1913 4.4786 4.4786 8.2769 8.2769 9.3848 9.3848 9.4613 9.4613 10.2622 10.2622 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 0.2041 ( 2692 PWs) bands (ev): -21.5061 -21.5061 -21.5060 -21.5060 -6.4866 -6.4866 -6.3499 -6.3499 -5.7746 -5.7746 -5.5207 -5.5207 -5.4967 -5.4967 -5.4503 -5.4503 -3.5985 -3.5985 3.6449 3.6449 4.2095 4.2095 4.5474 4.5474 8.9272 8.9272 9.3524 9.3524 9.4306 9.4306 9.4465 9.4465 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 0.4082 ( 2708 PWs) bands (ev): -21.5171 -21.5171 -21.4944 -21.4944 -6.5561 -6.5561 -6.3804 -6.3804 -5.8032 -5.8032 -5.6026 -5.6026 -5.3961 -5.3961 -5.3282 -5.3282 -3.5894 -3.5894 3.6422 3.6422 4.2155 4.2155 4.5415 4.5415 8.1721 8.1721 9.5380 9.5380 9.6266 9.6266 9.9928 9.9928 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 0.6124 ( 2690 PWs) bands (ev): -21.5248 -21.5248 -21.4855 -21.4855 -6.6612 -6.6612 -6.4618 -6.4618 -5.8197 -5.8197 -5.6350 -5.6350 -5.2773 -5.2773 -5.1917 -5.1917 -3.5629 -3.5629 3.4329 3.4329 4.3614 4.3614 4.6885 4.6885 7.5999 7.5999 9.1784 9.1784 9.9301 9.9301 10.5344 10.5344 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 = 0.0000-0.5774-0.4082 ( 2698 PWs) bands (ev): -21.5275 -21.5275 -21.4823 -21.4823 -6.7079 -6.7079 -6.4995 -6.4995 -5.8274 -5.8274 -5.6322 -5.6322 -5.2347 -5.2347 -5.1384 -5.1384 -3.5452 -3.5452 3.2918 3.2918 4.4709 4.4709 4.8049 4.8049 7.4063 7.4063 8.8357 8.8357 9.9750 9.9750 11.4091 11.4092 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 = 0.1667 0.2887-0.2041 ( 2701 PWs) bands (ev): -21.5458 -21.5458 -21.4673 -21.4673 -6.4877 -6.4877 -6.3645 -6.3645 -5.7495 -5.7495 -5.5798 -5.5798 -5.4812 -5.4812 -5.2408 -5.2408 -3.7616 -3.7616 3.4911 3.4911 4.1708 4.1708 4.4712 4.4712 8.2888 8.2888 9.1085 9.1085 9.2670 9.2670 10.3998 10.3998 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 = 0.1667 0.2887 0.0000 ( 2690 PWs) bands (ev): -21.5523 -21.5523 -21.4616 -21.4616 -6.4802 -6.4802 -6.2843 -6.2843 -5.7156 -5.7156 -5.5625 -5.5625 -5.5309 -5.5309 -5.2634 -5.2634 -3.8431 -3.8431 3.5521 3.5521 4.1116 4.1116 4.3664 4.3664 8.3067 8.3067 8.9886 8.9886 9.0045 9.0045 10.5993 10.5993 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 = 0.1667 0.2887-0.8165 ( 2692 PWs) bands (ev): -21.5284 -21.5284 -21.4830 -21.4830 -6.5847 -6.5847 -6.4136 -6.4136 -5.7952 -5.7952 -5.6310 -5.6310 -5.3690 -5.3690 -5.2327 -5.2327 -3.6130 -3.6130 3.5520 3.5520 4.2388 4.2388 4.5633 4.5633 7.9291 7.9291 9.6170 9.6170 9.7058 9.7058 9.8029 9.8029 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 = 0.1667 0.2887-0.6124 ( 2696 PWs) bands (ev): -21.5053 -21.5053 -21.5052 -21.5052 -6.6500 -6.6500 -6.4116 -6.4116 -5.8153 -5.8153 -5.6506 -5.6506 -5.2889 -5.2889 -5.2665 -5.2665 -3.5455 -3.5455 3.6937 3.6937 4.1771 4.1771 4.6006 4.6006 7.7357 7.7357 9.5936 9.5936 9.7793 9.7793 9.9716 9.9716 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 = 0.1667-0.6736 0.1361 ( 2708 PWs) bands (ev): -21.5171 -21.5171 -21.4944 -21.4944 -6.5561 -6.5561 -6.3804 -6.3804 -5.8032 -5.8032 -5.6026 -5.6026 -5.3961 -5.3961 -5.3282 -5.3282 -3.5894 -3.5894 3.6422 3.6422 4.2155 4.2155 4.5415 4.5415 8.1721 8.1721 9.5380 9.5380 9.6266 9.6266 9.9928 9.9928 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 = 0.1667-0.6736 0.3402 ( 2690 PWs) bands (ev): -21.5256 -21.5256 -21.4863 -21.4863 -6.5377 -6.5377 -6.3577 -6.3577 -5.7901 -5.7901 -5.5955 -5.5955 -5.4506 -5.4506 -5.3060 -5.3060 -3.6244 -3.6244 3.6555 3.6555 4.1913 4.1913 4.4786 4.4786 8.2769 8.2769 9.3848 9.3848 9.4613 9.4613 10.2622 10.2622 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 = 0.1667-0.6736 0.5443 ( 2692 PWs) bands (ev): -21.5284 -21.5284 -21.4830 -21.4830 -6.5847 -6.5847 -6.4136 -6.4136 -5.7952 -5.7952 -5.6310 -5.6310 -5.3690 -5.3690 -5.2327 -5.2327 -3.6130 -3.6130 3.5520 3.5520 4.2388 4.2388 4.5633 4.5633 7.9291 7.9291 9.6170 9.6170 9.7058 9.7058 9.8029 9.8029 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 = 0.1667-0.6736-0.4763 ( 2690 PWs) bands (ev): -21.5248 -21.5248 -21.4855 -21.4855 -6.6612 -6.6612 -6.4618 -6.4618 -5.8197 -5.8197 -5.6350 -5.6350 -5.2773 -5.2773 -5.1917 -5.1917 -3.5629 -3.5629 3.4329 3.4329 4.3614 4.3614 4.6885 4.6885 7.5999 7.5999 9.1784 9.1784 9.9301 9.9301 10.5344 10.5344 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 = 0.1667-0.6736-0.2722 ( 2680 PWs) bands (ev): -21.5162 -21.5162 -21.4936 -21.4936 -6.6992 -6.6992 -6.4511 -6.4511 -5.8207 -5.8207 -5.6550 -5.6550 -5.2427 -5.2427 -5.2056 -5.2056 -3.5307 -3.5307 3.5464 3.5464 4.2851 4.2851 4.6966 4.6966 7.5131 7.5131 9.1935 9.1935 9.9429 9.9429 10.5570 10.5570 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 = 0.1667-0.6736-0.0680 ( 2696 PWs) bands (ev): -21.5053 -21.5053 -21.5052 -21.5052 -6.6500 -6.6500 -6.4116 -6.4116 -5.8153 -5.8153 -5.6506 -5.6506 -5.2889 -5.2889 -5.2665 -5.2665 -3.5455 -3.5455 3.6937 3.6937 4.1771 4.1771 4.6006 4.6006 7.7357 7.7357 9.5936 9.5936 9.7792 9.7793 9.9716 9.9716 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 = 0.3333-0.5774-0.0000 ( 2672 PWs) bands (ev): -21.5053 -21.5053 -21.5051 -21.5051 -6.6527 -6.6527 -6.4058 -6.4058 -5.8278 -5.8278 -5.6390 -5.6390 -5.3011 -5.3011 -5.2562 -5.2562 -3.5456 -3.5456 3.6834 3.6834 4.2207 4.2207 4.5655 4.5655 7.7194 7.7194 9.3974 9.3974 9.9532 9.9533 10.4068 10.4070 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 = 0.3333-0.5774 0.2041 ( 2696 PWs) bands (ev): -21.5053 -21.5053 -21.5052 -21.5052 -6.6500 -6.6500 -6.4116 -6.4116 -5.8153 -5.8153 -5.6506 -5.6506 -5.2889 -5.2889 -5.2665 -5.2665 -3.5455 -3.5455 3.6937 3.6937 4.1771 4.1771 4.6006 4.6006 7.7357 7.7357 9.5936 9.5936 9.7793 9.7793 9.9716 9.9716 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 5.4683 ev ! total energy = -147.08231363 Ry Harris-Foulkes estimate = -147.08231363 Ry estimated scf accuracy < 5.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -27.19845480 Ry hartree contribution = 22.16970960 Ry xc contribution = -55.62878083 Ry ewald contribution = -86.42478760 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2Te.save init_run : 0.79s CPU 0.92s WALL ( 1 calls) electrons : 17.88s CPU 18.30s WALL ( 1 calls) Called by init_run: wfcinit : 0.58s CPU 0.60s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 14.32s CPU 14.68s WALL ( 9 calls) sum_band : 3.01s CPU 3.02s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.53s CPU 0.55s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 608 calls) cegterg : 13.64s CPU 13.90s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.87s WALL ( 288 calls) addusdens : 0.35s CPU 0.34s WALL ( 9 calls) Called by *egterg: h_psi : 9.32s CPU 9.43s WALL ( 1309 calls) s_psi : 0.37s CPU 0.41s WALL ( 1309 calls) g_psi : 0.02s CPU 0.02s WALL ( 989 calls) cdiaghg : 3.61s CPU 3.75s WALL ( 1245 calls) cegterg:over : 0.30s CPU 0.27s WALL ( 989 calls) cegterg:upda : 0.18s CPU 0.20s WALL ( 989 calls) cegterg:last : 0.11s CPU 0.09s WALL ( 288 calls) cdiaghg:chol : 0.22s CPU 0.20s WALL ( 1245 calls) cdiaghg:inve : 0.04s CPU 0.06s WALL ( 1245 calls) cdiaghg:para : 0.24s CPU 0.24s WALL ( 2490 calls) Called by h_psi: h_psi:vloc : 8.39s CPU 8.48s WALL ( 1309 calls) h_psi:vnl : 0.92s CPU 0.94s WALL ( 1309 calls) add_vuspsi : 0.50s CPU 0.51s WALL ( 1309 calls) General routines calbec : 0.55s CPU 0.55s WALL ( 1597 calls) fft : 0.08s CPU 0.08s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 9.20s CPU 9.35s WALL ( 121524 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 3.36s CPU 3.42s WALL ( 121869 calls) PWSCF : 21.18s CPU 23.20s WALL This run was terminated on: 21: 9:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=