Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:56:40 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 27 19 5 1500 916 139 Max 29 20 6 1512 930 150 Sum 997 717 213 54125 33209 5257 bravais-lattice index = 14 lattice parameter (alat) = 6.8597 a.u. unit-cell volume = 739.8320 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.859705 celldm(2)= 1.000000 celldm(3)= 2.292011 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.292011 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.436298 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Se 6.00 78.96000 Se( 1.00) Si 4.00 28.08550 Si( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1454327), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1454327), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1454327), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1454327), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1454327), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1454327), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1454327), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1454327), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1454327), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1454327), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 54125 G-vectors FFT dimensions: ( 36, 36, 81) Smooth grid: 33209 G-vectors FFT dimensions: ( 32, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 246, 52) NL pseudopotentials 0.31 Mb ( 123, 164) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1508) G-vector shells 0.01 Mb ( 710) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 246, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.26 Mb ( 164, 2, 52) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 43.99512, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 38.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.48E-04, avg # of iterations = 1.8 total cpu time spent up to now is 6.5 secs total energy = -315.03678155 Ry Harris-Foulkes estimate = -315.32673872 Ry estimated scf accuracy < 0.38264648 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-04, avg # of iterations = 5.3 total cpu time spent up to now is 9.4 secs total energy = -314.71095801 Ry Harris-Foulkes estimate = -315.74815520 Ry estimated scf accuracy < 3.60275044 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-04, avg # of iterations = 4.0 total cpu time spent up to now is 11.9 secs total energy = -315.23943500 Ry Harris-Foulkes estimate = -315.26580584 Ry estimated scf accuracy < 0.08182815 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 2.6 total cpu time spent up to now is 13.7 secs total energy = -315.25125620 Ry Harris-Foulkes estimate = -315.25456524 Ry estimated scf accuracy < 0.00832373 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 4.1 total cpu time spent up to now is 15.8 secs total energy = -315.25293118 Ry Harris-Foulkes estimate = -315.25310183 Ry estimated scf accuracy < 0.00049281 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 5.8 total cpu time spent up to now is 18.3 secs total energy = -315.25301399 Ry Harris-Foulkes estimate = -315.25303274 Ry estimated scf accuracy < 0.00007035 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 2.9 total cpu time spent up to now is 20.1 secs total energy = -315.25302631 Ry Harris-Foulkes estimate = -315.25302646 Ry estimated scf accuracy < 0.00000106 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 4.0 total cpu time spent up to now is 22.3 secs total energy = -315.25302672 Ry Harris-Foulkes estimate = -315.25302679 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-10, avg # of iterations = 2.2 total cpu time spent up to now is 23.9 secs total energy = -315.25302675 Ry Harris-Foulkes estimate = -315.25302675 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-11, avg # of iterations = 3.6 total cpu time spent up to now is 26.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4203 PWs) bands (ev): -50.1699 -50.1699 -50.1698 -50.1698 -24.4755 -24.4755 -24.4725 -24.4725 -16.7741 -16.7741 -16.7513 -16.7513 -16.7281 -16.7281 -16.7250 -16.7250 -3.0426 -3.0426 -1.2751 -1.2751 0.8741 0.8741 6.6533 6.6533 6.8472 6.8472 8.4024 8.4024 8.6972 8.6972 9.1682 9.1682 9.8043 9.8043 9.9055 9.9055 10.3415 10.3415 10.4261 10.4261 10.8929 10.8929 11.3136 11.3136 12.2053 12.2053 13.0765 13.0765 13.8444 13.8444 14.0555 14.0556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 0.1454 ( 4155 PWs) bands (ev): -50.1699 -50.1699 -50.1698 -50.1698 -24.4745 -24.4745 -24.4729 -24.4729 -16.7690 -16.7690 -16.7561 -16.7561 -16.7273 -16.7273 -16.7254 -16.7254 -3.0108 -3.0108 -1.3575 -1.3575 0.9440 0.9440 5.9498 5.9498 8.1504 8.1504 8.4377 8.4377 8.7380 8.7380 9.2338 9.2338 9.7319 9.7319 9.7836 9.7836 9.9587 9.9587 10.1790 10.1790 10.5935 10.5935 10.9664 10.9664 12.7330 12.7330 13.4098 13.4098 13.9522 13.9522 14.1741 14.1742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.0000 ( 4171 PWs) bands (ev): -50.1693 -50.1693 -50.1692 -50.1692 -24.4784 -24.4784 -24.4758 -24.4758 -16.7786 -16.7786 -16.7594 -16.7594 -16.7396 -16.7396 -16.7344 -16.7344 -2.8696 -2.8696 -1.1994 -1.1994 1.0687 1.0687 6.3436 6.3436 6.8450 6.8450 7.7259 7.7259 8.4808 8.4808 8.7109 8.7109 9.3154 9.3154 9.9620 9.9620 10.3177 10.3177 10.5224 10.5224 10.9932 10.9932 11.3370 11.3370 12.7926 12.7926 13.3676 13.3676 13.5254 13.5254 14.0454 14.0454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429 0.1454 ( 4177 PWs) bands (ev): -50.1693 -50.1693 -50.1692 -50.1692 -24.4780 -24.4780 -24.4762 -24.4762 -16.7751 -16.7751 -16.7628 -16.7628 -16.7389 -16.7389 -16.7353 -16.7353 -2.8420 -2.8420 -1.2617 -1.2617 1.1026 1.1026 6.1101 6.1101 7.2003 7.2003 7.7807 7.7807 8.5234 8.5234 8.7011 8.7011 9.5629 9.5629 9.9251 9.9251 10.1701 10.1701 10.4106 10.4106 10.7152 10.7152 11.1916 11.1916 12.7109 12.7109 13.4788 13.4788 13.7275 13.7275 14.1091 14.1091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.0000 ( 4159 PWs) bands (ev): -50.1679 -50.1679 -50.1678 -50.1678 -24.4854 -24.4854 -24.4834 -24.4834 -16.8111 -16.8111 -16.8007 -16.8007 -16.7416 -16.7416 -16.7332 -16.7332 -2.3971 -2.3971 -1.0972 -1.0972 1.6525 1.6525 5.4102 5.4102 5.8931 5.8931 7.0368 7.0368 8.1154 8.1154 8.6486 8.6486 9.0033 9.0033 9.6622 9.6622 10.3879 10.3879 10.7622 10.7622 10.9954 10.9954 11.6763 11.6763 13.1392 13.1392 13.3026 13.3026 13.7858 13.7858 14.6007 14.6007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857 0.1454 ( 4169 PWs) bands (ev): -50.1679 -50.1679 -50.1679 -50.1679 -24.4852 -24.4852 -24.4836 -24.4836 -16.8102 -16.8102 -16.8017 -16.8017 -16.7399 -16.7399 -16.7350 -16.7350 -2.3798 -2.3798 -1.1185 -1.1185 1.6040 1.6040 5.6363 5.6363 5.9640 5.9640 7.0972 7.0972 7.5257 7.5257 8.6507 8.6507 9.5632 9.5632 9.6840 9.6840 10.1787 10.1787 10.4807 10.4807 11.1930 11.1930 11.7791 11.7791 12.7946 12.7946 13.1913 13.1913 13.8066 13.8066 14.3510 14.3510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.0000 ( 4143 PWs) bands (ev): -50.1668 -50.1668 -50.1668 -50.1668 -24.4906 -24.4906 -24.4898 -24.4898 -16.8424 -16.8424 -16.8387 -16.8387 -16.7336 -16.7336 -16.7303 -16.7303 -1.7722 -1.7722 -1.2570 -1.2570 2.6249 2.6249 3.9696 3.9696 5.3992 5.3992 6.0418 6.0418 8.6400 8.6400 8.8163 8.8163 9.0875 9.0875 9.3711 9.3711 10.2006 10.2006 10.4573 10.4573 11.2179 11.2179 12.3089 12.3089 12.5895 12.5895 13.3984 13.3984 14.2826 14.2826 14.9118 14.9119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1454 ( 4149 PWs) bands (ev): -50.1668 -50.1668 -50.1668 -50.1668 -24.4906 -24.4906 -24.4899 -24.4899 -16.8422 -16.8422 -16.8390 -16.8390 -16.7329 -16.7329 -16.7310 -16.7310 -1.7653 -1.7653 -1.2570 -1.2570 2.5262 2.5262 3.9018 3.9018 5.7429 5.7429 6.3380 6.3380 7.9625 7.9625 8.7729 8.7729 9.0018 9.0018 9.1418 9.1418 10.2644 10.2644 10.7560 10.7560 11.3792 11.3792 12.4904 12.4904 12.7177 12.7177 13.2070 13.2070 14.1252 14.1252 14.6593 14.6593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4919 0.4919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 4169 PWs) bands (ev): -50.1687 -50.1687 -50.1686 -50.1686 -24.4815 -24.4815 -24.4790 -24.4790 -16.7769 -16.7769 -16.7581 -16.7581 -16.7562 -16.7562 -16.7533 -16.7533 -2.7089 -2.7089 -1.1411 -1.1411 1.2653 1.2653 6.3092 6.3092 6.9749 6.9749 7.4910 7.4910 7.7035 7.7035 8.6144 8.6144 9.1037 9.1037 9.2227 9.2227 9.5163 9.5163 11.1715 11.1715 11.2719 11.2719 11.7061 11.7061 12.9380 12.9380 13.1950 13.1950 14.0807 14.0807 14.4187 14.4187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1429 0.1454 ( 4171 PWs) bands (ev): -50.1687 -50.1687 -50.1686 -50.1686 -24.4812 -24.4812 -24.4794 -24.4794 -16.7739 -16.7739 -16.7611 -16.7611 -16.7562 -16.7562 -16.7532 -16.7532 -2.6848 -2.6848 -1.1877 -1.1877 1.2729 1.2729 6.2743 6.2743 7.2262 7.2262 7.5260 7.5260 7.6708 7.6708 8.3647 8.3647 8.9776 8.9776 9.5842 9.5842 9.8570 9.8570 10.6690 10.6690 10.7891 10.7891 12.0765 12.0765 12.4965 12.4965 13.4236 13.4236 14.0297 14.0297 14.6909 14.6912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3828 0.3828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 4159 PWs) bands (ev): -50.1673 -50.1673 -50.1673 -50.1673 -24.4884 -24.4884 -24.4864 -24.4864 -16.8082 -16.8082 -16.8002 -16.8002 -16.7586 -16.7586 -16.7490 -16.7490 -2.2722 -2.2722 -1.0726 -1.0726 1.8546 1.8546 5.6777 5.6777 6.0485 6.0485 6.9148 6.9148 7.6734 7.6734 8.2931 8.2931 8.7607 8.7607 9.2312 9.2312 9.4166 9.4166 10.7422 10.7422 10.9281 10.9281 12.2492 12.2492 12.7897 12.7897 13.8294 13.8294 13.9910 13.9910 14.5536 14.5536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2857 0.1454 ( 4161 PWs) bands (ev): -50.1673 -50.1673 -50.1673 -50.1673 -24.4882 -24.4882 -24.4866 -24.4866 -16.8077 -16.8077 -16.8009 -16.8009 -16.7568 -16.7568 -16.7506 -16.7506 -2.2570 -2.2570 -1.0887 -1.0887 1.8036 1.8036 5.7913 5.7913 6.1916 6.1916 7.0435 7.0435 7.4630 7.4630 7.9669 7.9669 8.9354 8.9354 9.4022 9.4022 9.6588 9.6588 10.2358 10.2358 10.9134 10.9134 11.9566 11.9566 12.9701 12.9701 13.9089 13.9089 14.0728 14.0728 14.3309 14.3309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4286-0.0000 ( 4146 PWs) bands (ev): -50.1662 -50.1662 -50.1662 -50.1662 -24.4936 -24.4936 -24.4927 -24.4927 -16.8407 -16.8407 -16.8376 -16.8376 -16.7490 -16.7490 -16.7446 -16.7446 -1.7009 -1.7009 -1.2327 -1.2327 2.8333 2.8333 4.1831 4.1831 5.5823 5.5823 6.0589 6.0589 8.2699 8.2699 8.6755 8.6755 8.8809 8.8809 9.2049 9.2049 9.7532 9.7532 10.2361 10.2361 10.3978 10.3978 10.9527 10.9527 13.6849 13.6849 14.2435 14.2435 14.6182 14.6182 14.7327 14.7327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4286 0.1454 ( 4146 PWs) bands (ev): -50.1662 -50.1662 -50.1662 -50.1662 -24.4936 -24.4936 -24.4927 -24.4927 -16.8407 -16.8407 -16.8379 -16.8379 -16.7484 -16.7484 -16.7449 -16.7449 -1.6944 -1.6944 -1.2325 -1.2325 2.7431 2.7431 4.1021 4.1021 5.8912 5.8912 6.3381 6.3381 7.9530 7.9530 8.3450 8.3450 8.8737 8.8737 9.0851 9.0851 9.7805 9.7805 10.3616 10.3616 10.4588 10.4588 11.1969 11.1969 13.3367 13.3367 13.7937 13.7937 14.5581 14.5581 14.7855 14.7855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2857-0.0000 ( 4175 PWs) bands (ev): -50.1660 -50.1660 -50.1659 -50.1659 -24.4952 -24.4952 -24.4936 -24.4936 -16.8169 -16.8169 -16.8163 -16.8163 -16.7786 -16.7786 -16.7691 -16.7691 -1.9395 -1.9395 -1.0594 -1.0594 2.4564 2.4564 6.0321 6.0321 6.4656 6.4656 6.5061 6.5061 6.5773 6.5773 7.3458 7.3458 8.5519 8.5519 8.8573 8.8573 9.2898 9.2898 10.3879 10.3879 10.6393 10.6393 10.7248 10.7248 13.6722 13.6722 14.0128 14.0128 14.6477 14.6478 14.7615 14.7615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2857 0.1454 ( 4150 PWs) bands (ev): -50.1660 -50.1660 -50.1659 -50.1659 -24.4949 -24.4949 -24.4935 -24.4935 -16.8170 -16.8170 -16.8164 -16.8164 -16.7768 -16.7768 -16.7704 -16.7704 -1.9292 -1.9292 -1.0653 -1.0653 2.3990 2.3990 6.0320 6.0320 6.2028 6.2028 6.5768 6.5768 6.9759 6.9759 7.6957 7.6957 8.2291 8.2291 8.9070 8.9070 9.2992 9.2992 9.9525 9.9525 10.5567 10.5567 10.7657 10.7657 13.6426 13.6426 14.0285 14.0285 14.4751 14.4751 15.0078 15.0078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4286-0.0000 ( 4146 PWs) bands (ev): -50.1649 -50.1649 -50.1649 -50.1649 -24.5001 -24.5001 -24.4992 -24.4992 -16.8447 -16.8447 -16.8433 -16.8433 -16.7738 -16.7738 -16.7694 -16.7694 -1.5210 -1.5210 -1.1900 -1.1900 3.4413 3.4413 4.7620 4.7620 5.9584 5.9584 6.0062 6.0062 7.5469 7.5469 7.8375 7.8375 8.4872 8.4872 8.6605 8.6605 9.0049 9.0049 9.1853 9.1853 10.1602 10.1602 10.3334 10.3334 14.2462 14.2462 14.3740 14.3740 14.7176 14.7176 15.2537 15.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4286 0.1454 ( 4138 PWs) bands (ev): -50.1649 -50.1649 -50.1648 -50.1648 -24.5001 -24.5001 -24.4992 -24.4992 -16.8448 -16.8448 -16.8434 -16.8434 -16.7734 -16.7734 -16.7696 -16.7696 -1.5158 -1.5158 -1.1891 -1.1891 3.3722 3.3722 4.6694 4.6694 6.0880 6.0880 6.1123 6.1123 7.7443 7.7443 7.7984 7.7984 8.4613 8.4613 8.6087 8.6087 8.8093 8.8093 9.4470 9.4470 10.0155 10.0155 10.3293 10.3293 13.6385 13.6385 13.9704 13.9704 14.8440 14.8440 15.0298 15.0298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4286-0.0000 ( 4140 PWs) bands (ev): -50.1638 -50.1638 -50.1638 -50.1638 -24.5052 -24.5052 -24.5047 -24.5047 -16.8598 -16.8598 -16.8597 -16.8597 -16.7800 -16.7800 -16.7781 -16.7781 -1.3221 -1.3221 -1.2017 -1.2017 4.3836 4.3836 5.2331 5.2331 5.9128 5.9128 6.0029 6.0029 6.6751 6.6751 7.4952 7.4952 7.6899 7.6899 8.1879 8.1879 8.5962 8.5962 8.6982 8.6982 10.1560 10.1560 10.2735 10.2735 14.6827 14.6827 15.0278 15.0278 15.2681 15.2682 15.4369 15.4369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4286 0.1454 ( 4128 PWs) bands (ev): -50.1638 -50.1638 -50.1638 -50.1638 -24.5051 -24.5051 -24.5046 -24.5046 -16.8598 -16.8598 -16.8597 -16.8597 -16.7798 -16.7798 -16.7782 -16.7782 -1.3185 -1.3185 -1.1995 -1.1995 4.3397 4.3397 5.2395 5.2395 5.7690 5.7690 5.9933 5.9933 6.6636 6.6636 7.1674 7.1674 8.1607 8.1607 8.4988 8.4988 8.7322 8.7322 8.8720 8.8720 10.0065 10.0065 10.2571 10.2571 13.6376 13.6376 13.7251 13.7251 15.0275 15.0275 15.4265 15.4266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.4900 ev ! total energy = -315.25302675 Ry Harris-Foulkes estimate = -315.25302675 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -40.59498711 Ry hartree contribution = 39.54960439 Ry xc contribution = -108.65742176 Ry ewald contribution = -205.55007411 Ry smearing contrib. (-TS) = -0.00014816 Ry convergence has been achieved in 10 iterations Writing output data file HfSiSe.save init_run : 0.80s CPU 0.87s WALL ( 1 calls) electrons : 22.35s CPU 22.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.56s CPU 0.58s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 18.39s CPU 18.74s WALL ( 11 calls) sum_band : 3.17s CPU 3.20s WALL ( 11 calls) v_of_rho : 0.03s 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 : 0.79s CPU 0.80s 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 ( 460 calls) cegterg : 17.31s CPU 17.51s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.00s CPU 0.97s WALL ( 220 calls) addusdens : 0.48s CPU 0.49s WALL ( 11 calls) Called by *egterg: h_psi : 9.06s CPU 9.29s WALL ( 1030 calls) s_psi : 1.02s CPU 0.95s WALL ( 1030 calls) g_psi : 0.04s CPU 0.03s WALL ( 790 calls) cdiaghg : 5.68s CPU 5.85s WALL ( 990 calls) cegterg:over : 0.62s CPU 0.64s WALL ( 790 calls) cegterg:upda : 0.62s CPU 0.58s WALL ( 790 calls) cegterg:last : 0.18s CPU 0.18s WALL ( 220 calls) cdiaghg:chol : 0.30s CPU 0.35s WALL ( 990 calls) cdiaghg:inve : 0.22s CPU 0.21s WALL ( 990 calls) cdiaghg:para : 0.36s CPU 0.34s WALL ( 1980 calls) Called by h_psi: h_psi:vloc : 6.72s CPU 6.86s WALL ( 1030 calls) h_psi:vnl : 2.28s CPU 2.39s WALL ( 1030 calls) add_vuspsi : 1.02s CPU 1.16s WALL ( 1030 calls) General routines calbec : 1.54s CPU 1.58s WALL ( 1250 calls) fft : 0.06s CPU 0.08s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 7.37s CPU 7.49s WALL ( 150424 calls) interpolate : 0.03s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 3.84s CPU 3.87s WALL ( 150847 calls) PWSCF : 26.03s CPU 27.47s WALL This run was terminated on: 18:57: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=