Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 9 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 51 42 12 1453 1088 171 Max 52 43 13 1456 1098 175 Sum 1843 1531 439 52345 39357 6183 bravais-lattice index = 14 lattice parameter (alat) = 9.0984 a.u. unit-cell volume = 532.5820 (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 = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.098445 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 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 PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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 Se 6.00 78.96000 Se( 1.00) Na 9.00 22.98980 Na( 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: 52345 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 39357 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 290, 32) NL pseudopotentials 0.09 Mb ( 145, 42) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1455) G-vector shells 0.00 Mb ( 401) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.57 Mb ( 290, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.04 Mb ( 42, 2, 32) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 23.98734, renormalised to 24.00000 Starting wfc are 28 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.8 secs per-process dynamical memory: 14.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.89E-04, avg # of iterations = 1.2 total cpu time spent up to now is 5.5 secs total energy = -215.65836359 Ry Harris-Foulkes estimate = -215.74617301 Ry estimated scf accuracy < 0.13924545 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-04, avg # of iterations = 2.3 total cpu time spent up to now is 7.3 secs total energy = -215.69446872 Ry Harris-Foulkes estimate = -215.72145073 Ry estimated scf accuracy < 0.05087281 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 2.2 total cpu time spent up to now is 9.0 secs total energy = -215.70537408 Ry Harris-Foulkes estimate = -215.70519377 Ry estimated scf accuracy < 0.00080504 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-06, avg # of iterations = 4.2 total cpu time spent up to now is 11.2 secs total energy = -215.70544925 Ry Harris-Foulkes estimate = -215.70544686 Ry estimated scf accuracy < 0.00000558 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 2.8 total cpu time spent up to now is 13.3 secs total energy = -215.70545205 Ry Harris-Foulkes estimate = -215.70545121 Ry estimated scf accuracy < 0.00000063 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-09, avg # of iterations = 2.2 total cpu time spent up to now is 15.3 secs total energy = -215.70545231 Ry Harris-Foulkes estimate = -215.70545231 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-10, avg # of iterations = 2.1 total cpu time spent up to now is 17.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4957 PWs) bands (ev): -48.8013 -48.8013 -48.7943 -48.7943 -20.8668 -20.8668 -20.8308 -20.8308 -20.6890 -20.6890 -20.6890 -20.6890 -20.6521 -20.6521 -20.6521 -20.6521 -8.7583 -8.7583 1.5748 1.5748 1.9195 1.9195 1.9195 1.9195 3.8676 3.8676 8.8279 8.8279 8.8435 8.8435 8.8435 8.8435 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 ( 4921 PWs) bands (ev): -48.8007 -48.8007 -48.7947 -48.7947 -20.8647 -20.8647 -20.8334 -20.8334 -20.6871 -20.6871 -20.6868 -20.6868 -20.6551 -20.6551 -20.6545 -20.6545 -8.7106 -8.7106 1.1221 1.1221 1.6848 1.6848 1.8766 1.8766 4.6752 4.6752 8.5190 8.5190 8.9599 8.9599 8.9732 8.9732 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 ( 4934 PWs) bands (ev): -48.7995 -48.7995 -48.7960 -48.7960 -20.8589 -20.8589 -20.8410 -20.8410 -20.6817 -20.6817 -20.6802 -20.6802 -20.6635 -20.6635 -20.6616 -20.6616 -8.6124 -8.6124 0.3624 0.3624 1.5834 1.5834 1.7957 1.7957 5.6605 5.6605 8.1852 8.1852 8.5927 8.5927 8.6003 8.6003 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 ( 4940 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8506 -20.8506 -20.8501 -20.8501 -20.6744 -20.6744 -20.6723 -20.6723 -20.6716 -20.6716 -20.6704 -20.6704 -8.5616 -8.5616 0.0660 0.0660 1.5441 1.5441 1.7575 1.7575 5.9454 5.9454 8.1187 8.1187 8.3591 8.3591 8.3649 8.3649 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 ( 4921 PWs) bands (ev): -48.8007 -48.8007 -48.7947 -48.7947 -20.8647 -20.8647 -20.8334 -20.8334 -20.6871 -20.6871 -20.6868 -20.6868 -20.6551 -20.6551 -20.6545 -20.6545 -8.7106 -8.7106 1.1221 1.1221 1.6848 1.6848 1.8766 1.8766 4.6752 4.6752 8.5190 8.5190 8.9599 8.9599 8.9732 8.9732 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 ( 4917 PWs) bands (ev): -48.8006 -48.8006 -48.7948 -48.7948 -20.8644 -20.8644 -20.8344 -20.8344 -20.6910 -20.6910 -20.6816 -20.6816 -20.6603 -20.6603 -20.6506 -20.6506 -8.6949 -8.6949 1.1017 1.1017 1.5916 1.5916 1.7700 1.7700 4.9225 4.9225 8.2556 8.2556 8.9107 8.9107 9.2377 9.2377 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 ( 4923 PWs) bands (ev): -48.7997 -48.7997 -48.7957 -48.7957 -20.8608 -20.8608 -20.8404 -20.8404 -20.6902 -20.6902 -20.6738 -20.6738 -20.6689 -20.6689 -20.6525 -20.6525 -8.6137 -8.6137 0.5630 0.5630 1.4465 1.4465 1.6446 1.6446 5.7892 5.7892 7.8880 7.8880 8.2106 8.2106 9.2598 9.2598 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 ( 4938 PWs) bands (ev): -48.7983 -48.7983 -48.7971 -48.7971 -20.8543 -20.8543 -20.8486 -20.8486 -20.6847 -20.6847 -20.6779 -20.6779 -20.6651 -20.6651 -20.6595 -20.6595 -8.5465 -8.5465 0.2204 0.2204 1.2884 1.2884 1.5881 1.5881 6.4069 6.4069 7.3159 7.3159 8.7388 8.7388 8.8616 8.8616 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 ( 4936 PWs) bands (ev): -48.7987 -48.7987 -48.7967 -48.7967 -20.8563 -20.8563 -20.8458 -20.8458 -20.6851 -20.6851 -20.6751 -20.6751 -20.6693 -20.6693 -20.6578 -20.6578 -8.5632 -8.5632 0.3082 0.3082 1.2398 1.2398 1.6699 1.6699 6.4471 6.4471 7.3856 7.3856 8.6296 8.6296 8.7749 8.7749 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 ( 4916 PWs) bands (ev): -48.8000 -48.8000 -48.7954 -48.7954 -20.8618 -20.8618 -20.8378 -20.8378 -20.6882 -20.6882 -20.6791 -20.6791 -20.6640 -20.6640 -20.6539 -20.6539 -8.6461 -8.6461 0.7178 0.7178 1.4458 1.4458 1.7914 1.7914 5.5416 5.5416 8.3135 8.3135 8.3395 8.3395 9.1483 9.4172 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 ( 4934 PWs) bands (ev): -48.7995 -48.7995 -48.7960 -48.7960 -20.8589 -20.8589 -20.8410 -20.8410 -20.6817 -20.6817 -20.6802 -20.6802 -20.6635 -20.6635 -20.6616 -20.6616 -8.6124 -8.6124 0.3624 0.3624 1.5834 1.5834 1.7957 1.7957 5.6605 5.6605 8.1852 8.1852 8.5927 8.5927 8.6003 8.6003 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 ( 4923 PWs) bands (ev): -48.7997 -48.7997 -48.7957 -48.7957 -20.8608 -20.8608 -20.8404 -20.8404 -20.6902 -20.6902 -20.6738 -20.6738 -20.6689 -20.6689 -20.6525 -20.6525 -8.6137 -8.6137 0.5630 0.5630 1.4465 1.4465 1.6446 1.6446 5.7892 5.7892 7.8880 7.8880 8.2106 8.2106 9.2598 9.2598 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 ( 4913 PWs) bands (ev): -48.7994 -48.7994 -48.7960 -48.7960 -20.8609 -20.8609 -20.8439 -20.8439 -20.6947 -20.6947 -20.6753 -20.6753 -20.6658 -20.6658 -20.6480 -20.6480 -8.5654 -8.5654 0.4462 0.4462 1.3182 1.3182 1.5034 1.5034 5.6369 5.6369 7.4373 7.4373 8.6006 8.6006 10.2053 10.2064 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 ( 4936 PWs) bands (ev): -48.7987 -48.7987 -48.7967 -48.7967 -20.8582 -20.8582 -20.8491 -20.8491 -20.6935 -20.6935 -20.6810 -20.6810 -20.6596 -20.6596 -20.6502 -20.6502 -8.5153 -8.5153 0.3417 0.3417 1.0830 1.0830 1.4010 1.4010 5.7613 5.7613 7.5207 7.5207 8.9644 8.9644 10.1026 10.1026 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 ( 4934 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8536 -20.8536 -20.8522 -20.8522 -20.6870 -20.6870 -20.6842 -20.6842 -20.6580 -20.6580 -20.6566 -20.6566 -8.5145 -8.5145 0.5275 0.5275 0.7127 0.7127 1.4962 1.4962 6.3834 6.3834 7.5903 7.5903 8.9667 8.9667 9.4872 9.4872 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 ( 4936 PWs) bands (ev): -48.7987 -48.7987 -48.7967 -48.7967 -20.8563 -20.8563 -20.8458 -20.8458 -20.6851 -20.6851 -20.6751 -20.6751 -20.6693 -20.6693 -20.6578 -20.6578 -8.5632 -8.5632 0.3082 0.3082 1.2398 1.2398 1.6699 1.6699 6.4471 6.4471 7.3856 7.3856 8.6296 8.6296 8.7749 8.7749 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 ( 4940 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8506 -20.8506 -20.8501 -20.8501 -20.6744 -20.6744 -20.6723 -20.6723 -20.6716 -20.6716 -20.6704 -20.6704 -8.5616 -8.5616 0.0660 0.0660 1.5441 1.5441 1.7575 1.7575 5.9454 5.9454 8.1187 8.1187 8.3591 8.3591 8.3649 8.3649 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 ( 4938 PWs) bands (ev): -48.7983 -48.7983 -48.7971 -48.7971 -20.8543 -20.8543 -20.8486 -20.8486 -20.6847 -20.6847 -20.6779 -20.6779 -20.6651 -20.6651 -20.6595 -20.6595 -8.5465 -8.5465 0.2204 0.2204 1.2884 1.2884 1.5881 1.5881 6.4069 6.4069 7.3159 7.3159 8.7388 8.7388 8.8616 8.8616 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 ( 4936 PWs) bands (ev): -48.7987 -48.7987 -48.7967 -48.7967 -20.8582 -20.8582 -20.8491 -20.8491 -20.6935 -20.6935 -20.6810 -20.6810 -20.6596 -20.6596 -20.6502 -20.6502 -8.5153 -8.5153 0.3417 0.3417 1.0830 1.0830 1.4010 1.4010 5.7613 5.7613 7.5207 7.5207 8.9644 8.9644 10.1026 10.1026 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 ( 4880 PWs) bands (ev): -48.7988 -48.7988 -48.7965 -48.7965 -20.8597 -20.8597 -20.8494 -20.8494 -20.6966 -20.6966 -20.6817 -20.6817 -20.6573 -20.6573 -20.6464 -20.6464 -8.4993 -8.4993 0.2252 0.2252 1.2022 1.2022 1.3829 1.3829 5.3018 5.3018 7.1149 7.1149 10.0053 10.0053 10.9832 10.9835 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 ( 4923 PWs) bands (ev): -48.7997 -48.7997 -48.7957 -48.7957 -20.8608 -20.8608 -20.8404 -20.8404 -20.6902 -20.6902 -20.6738 -20.6738 -20.6689 -20.6689 -20.6525 -20.6525 -8.6137 -8.6137 0.5630 0.5630 1.4465 1.4465 1.6446 1.6446 5.7892 5.7892 7.8880 7.8880 8.2106 8.2106 9.2598 9.2598 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 ( 4916 PWs) bands (ev): -48.8000 -48.8000 -48.7954 -48.7954 -20.8618 -20.8618 -20.8378 -20.8378 -20.6882 -20.6882 -20.6791 -20.6791 -20.6640 -20.6640 -20.6539 -20.6539 -8.6461 -8.6461 0.7178 0.7178 1.4458 1.4458 1.7914 1.7914 5.5416 5.5416 8.3135 8.3135 8.3395 8.3395 9.4165 9.4171 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 ( 4925 PWs) bands (ev): -48.7989 -48.7989 -48.7965 -48.7965 -20.8579 -20.8579 -20.8463 -20.8463 -20.6902 -20.6902 -20.6776 -20.6776 -20.6650 -20.6650 -20.6529 -20.6529 -8.5479 -8.5479 0.4257 0.4257 1.1118 1.1118 1.4975 1.4975 6.3302 6.3302 7.6853 7.6853 8.0194 8.0194 9.5720 9.5720 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 ( 4948 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8536 -20.8536 -20.8523 -20.8523 -20.6867 -20.6867 -20.6847 -20.6847 -20.6576 -20.6576 -20.6571 -20.6571 -8.5145 -8.5145 0.4322 0.4322 0.8969 0.8969 1.3917 1.3917 6.5962 6.5962 7.4263 7.4263 8.6792 8.6792 9.2687 9.2687 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 ( 4938 PWs) bands (ev): -48.7983 -48.7983 -48.7971 -48.7971 -20.8543 -20.8543 -20.8486 -20.8486 -20.6847 -20.6847 -20.6779 -20.6779 -20.6651 -20.6651 -20.6595 -20.6595 -8.5465 -8.5465 0.2204 0.2204 1.2884 1.2884 1.5881 1.5881 6.4069 6.4069 7.3159 7.3159 8.7388 8.7388 8.8616 8.8616 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 ( 4936 PWs) bands (ev): -48.7987 -48.7987 -48.7967 -48.7967 -20.8563 -20.8563 -20.8458 -20.8458 -20.6851 -20.6851 -20.6751 -20.6751 -20.6693 -20.6693 -20.6578 -20.6578 -8.5632 -8.5632 0.3082 0.3082 1.2398 1.2398 1.6699 1.6699 6.4471 6.4471 7.3856 7.3856 8.6296 8.6296 8.7749 8.7749 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 ( 4925 PWs) bands (ev): -48.7989 -48.7989 -48.7965 -48.7965 -20.8579 -20.8579 -20.8463 -20.8463 -20.6902 -20.6902 -20.6776 -20.6776 -20.6650 -20.6650 -20.6529 -20.6529 -8.5479 -8.5479 0.4257 0.4257 1.1118 1.1118 1.4975 1.4975 6.3302 6.3302 7.6853 7.6853 8.0194 8.0194 9.5720 9.5720 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 ( 4936 PWs) bands (ev): -48.7987 -48.7987 -48.7967 -48.7967 -20.8582 -20.8582 -20.8491 -20.8491 -20.6935 -20.6935 -20.6810 -20.6810 -20.6596 -20.6596 -20.6502 -20.6502 -8.5153 -8.5153 0.3417 0.3417 1.0830 1.0830 1.4010 1.4010 5.7613 5.7613 7.5207 7.5207 8.9644 8.9644 10.1026 10.1026 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 ( 4944 PWs) bands (ev): -48.7983 -48.7983 -48.7971 -48.7971 -20.8566 -20.8566 -20.8515 -20.8515 -20.6920 -20.6920 -20.6841 -20.6841 -20.6567 -20.6567 -20.6517 -20.6517 -8.4986 -8.4986 0.4314 0.4314 0.9594 0.9594 1.2243 1.2243 5.9983 5.9983 7.8185 7.8185 8.9740 8.9740 9.2526 9.2526 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 ( 4948 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8536 -20.8536 -20.8523 -20.8523 -20.6867 -20.6867 -20.6847 -20.6847 -20.6576 -20.6576 -20.6571 -20.6571 -8.5145 -8.5145 0.4322 0.4322 0.8969 0.8969 1.3917 1.3917 6.5962 6.5962 7.4263 7.4263 8.6792 8.6792 9.2687 9.2687 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 ( 4934 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8536 -20.8536 -20.8522 -20.8522 -20.6870 -20.6870 -20.6842 -20.6842 -20.6580 -20.6580 -20.6566 -20.6566 -8.5145 -8.5145 0.5275 0.5275 0.7127 0.7127 1.4962 1.4962 6.3834 6.3834 7.5903 7.5903 8.9667 8.9667 9.4872 9.4872 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 ( 4948 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8536 -20.8536 -20.8523 -20.8523 -20.6867 -20.6867 -20.6847 -20.6847 -20.6576 -20.6576 -20.6571 -20.6571 -8.5145 -8.5145 0.4322 0.4322 0.8969 0.8969 1.3917 1.3917 6.5962 6.5962 7.4263 7.4263 8.6792 8.6792 9.2687 9.2687 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 3.5308 ev ! total energy = -215.70545232 Ry Harris-Foulkes estimate = -215.70545232 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -174.41974007 Ry hartree contribution = 92.61013688 Ry xc contribution = -36.16184054 Ry ewald contribution = -97.73400859 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Na2Se.save init_run : 1.02s CPU 1.06s WALL ( 1 calls) electrons : 15.18s CPU 15.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.56s CPU 0.59s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 12.99s CPU 13.20s WALL ( 8 calls) sum_band : 2.08s CPU 2.13s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.04s CPU 0.05s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 544 calls) cegterg : 12.70s CPU 12.86s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.04s CPU 0.05s WALL ( 256 calls) addusdens : 0.04s CPU 0.04s WALL ( 8 calls) Called by *egterg: h_psi : 9.68s CPU 9.87s WALL ( 976 calls) s_psi : 0.07s CPU 0.11s WALL ( 976 calls) g_psi : 0.03s CPU 0.02s WALL ( 688 calls) cdiaghg : 2.52s CPU 2.49s WALL ( 912 calls) cegterg:over : 0.31s CPU 0.27s WALL ( 688 calls) cegterg:upda : 0.19s CPU 0.23s WALL ( 688 calls) cegterg:last : 0.16s CPU 0.11s WALL ( 256 calls) cdiaghg:chol : 0.12s CPU 0.15s WALL ( 912 calls) cdiaghg:inve : 0.02s CPU 0.03s WALL ( 912 calls) cdiaghg:para : 0.21s CPU 0.17s WALL ( 1824 calls) Called by h_psi: h_psi:vloc : 9.29s CPU 9.53s WALL ( 976 calls) h_psi:vnl : 0.38s CPU 0.32s WALL ( 976 calls) add_vuspsi : 0.18s CPU 0.14s WALL ( 976 calls) General routines calbec : 0.24s CPU 0.25s WALL ( 1232 calls) fft : 0.06s CPU 0.07s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 10.39s CPU 10.70s WALL ( 101448 calls) interpolate : 0.05s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 3.82s CPU 3.77s WALL ( 101754 calls) PWSCF : 17.82s CPU 19.06s WALL This run was terminated on: 20:54:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=