Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:21:18 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 25 16 4 1311 703 106 Max 26 17 5 1318 719 121 Sum 933 609 177 47281 25567 4139 bravais-lattice index = 14 lattice parameter (alat) = 6.6122 a.u. unit-cell volume = 649.1441 (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 = 44.0000 Ry charge density cutoff = 265.0000 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)= 6.612151 celldm(2)= 1.000000 celldm(3)= 2.245499 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 2.245499 ) 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 0.445335 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 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 PseudoPot. # 3 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 As 5.00 74.92160 As( 1.00) Si 4.00 28.08550 Si( 1.00) Ta 13.00 180.94790 Ta( 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 0.1484451), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1484451), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1484451), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1484451), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1484451), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1484451), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1484451), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1484451), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1484451), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1484451), 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: 47281 G-vectors FFT dimensions: ( 36, 36, 80) Smooth grid: 25567 G-vectors FFT dimensions: ( 27, 27, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 184, 52) NL pseudopotentials 0.23 Mb ( 92, 164) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1318) G-vector shells 0.01 Mb ( 672) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.58 Mb ( 184, 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 43.99679, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 36.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 6.3 secs total energy = -345.06749312 Ry Harris-Foulkes estimate = -345.23346010 Ry estimated scf accuracy < 0.23735361 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-04, avg # of iterations = 3.9 total cpu time spent up to now is 8.7 secs total energy = -344.89086972 Ry Harris-Foulkes estimate = -345.47144349 Ry estimated scf accuracy < 2.01419527 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-04, avg # of iterations = 3.5 total cpu time spent up to now is 10.9 secs total energy = -345.17179376 Ry Harris-Foulkes estimate = -345.19783682 Ry estimated scf accuracy < 0.07127194 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 3.0 total cpu time spent up to now is 12.6 secs total energy = -345.18405605 Ry Harris-Foulkes estimate = -345.19048037 Ry estimated scf accuracy < 0.01737767 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-05, avg # of iterations = 3.0 total cpu time spent up to now is 14.3 secs total energy = -345.18687248 Ry Harris-Foulkes estimate = -345.18689284 Ry estimated scf accuracy < 0.00008252 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 5.2 total cpu time spent up to now is 17.3 secs total energy = -345.18698032 Ry Harris-Foulkes estimate = -345.18699858 Ry estimated scf accuracy < 0.00005602 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 2.0 total cpu time spent up to now is 18.7 secs total energy = -345.18698170 Ry Harris-Foulkes estimate = -345.18698500 Ry estimated scf accuracy < 0.00000755 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 3.3 total cpu time spent up to now is 20.6 secs total energy = -345.18698397 Ry Harris-Foulkes estimate = -345.18698433 Ry estimated scf accuracy < 0.00000094 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 2.4 total cpu time spent up to now is 22.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3151 PWs) bands (ev): -53.8379 -53.8379 -53.8377 -53.8377 -26.7362 -26.7362 -26.7330 -26.7330 -18.0795 -18.0795 -18.0546 -18.0546 -18.0423 -18.0423 -18.0389 -18.0389 -0.0630 -0.0630 2.0728 2.0728 2.8912 2.8912 8.8754 8.8754 9.1532 9.1532 10.3955 10.3955 10.5571 10.5571 10.6358 10.6358 11.4002 11.4002 11.7212 11.7212 12.0563 12.0563 13.1605 13.1605 13.7203 13.7203 13.9148 13.9148 14.4435 14.4435 15.3429 15.3429 15.3878 15.3878 15.6633 15.6633 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 0.0000 0.1484 ( 3172 PWs) bands (ev): -53.8379 -53.8379 -53.8378 -53.8378 -26.7356 -26.7356 -26.7340 -26.7340 -18.0737 -18.0737 -18.0608 -18.0608 -18.0416 -18.0416 -18.0397 -18.0397 0.1293 0.1293 1.3705 1.3705 3.5799 3.5799 7.7504 7.7504 10.4762 10.4762 10.6430 10.6430 10.7202 10.7202 10.7968 10.7968 11.2473 11.2473 11.3565 11.3565 11.6364 11.6364 13.1882 13.1882 13.8047 13.8047 14.3088 14.3088 14.5199 14.5199 15.3780 15.3780 15.4964 15.4964 15.6139 15.6139 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 0.0141 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3174 PWs) bands (ev): -53.8373 -53.8373 -53.8371 -53.8371 -26.7394 -26.7394 -26.7366 -26.7366 -18.0845 -18.0845 -18.0666 -18.0666 -18.0529 -18.0529 -18.0454 -18.0454 0.1910 0.1910 2.2566 2.2566 3.0794 3.0794 8.4912 8.4912 8.9472 8.9472 9.1246 9.1246 10.7424 10.7424 10.8029 10.8029 11.2599 11.2599 11.7478 11.7478 12.1503 12.1503 13.1840 13.1840 13.4878 13.4878 14.0685 14.0685 14.4374 14.4374 14.6124 14.6124 15.3562 15.3562 15.7313 15.7313 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 0.1484 ( 3180 PWs) bands (ev): -53.8373 -53.8373 -53.8371 -53.8371 -26.7389 -26.7389 -26.7373 -26.7373 -18.0801 -18.0801 -18.0704 -18.0704 -18.0516 -18.0516 -18.0476 -18.0476 0.3706 0.3706 1.6130 1.6130 3.6711 3.6711 7.8885 7.8885 8.9733 8.9733 9.7235 9.7235 10.8749 10.8749 10.9486 10.9486 11.3286 11.3286 11.4830 11.4830 11.8644 11.8644 13.3562 13.3562 13.6844 13.6844 13.7603 13.7603 14.4845 14.4845 14.6624 14.6624 15.6440 15.6440 15.9758 15.9758 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 ( 3196 PWs) bands (ev): -53.8358 -53.8358 -53.8357 -53.8357 -26.7465 -26.7465 -26.7444 -26.7444 -18.1194 -18.1194 -18.1116 -18.1116 -18.0517 -18.0517 -18.0417 -18.0417 0.9173 0.9173 2.8084 2.8084 3.4109 3.4109 6.8290 6.8290 7.4430 7.4430 9.6652 9.6652 10.3284 10.3284 11.1084 11.1084 11.3685 11.3685 11.5897 11.5897 12.3520 12.3520 12.4845 12.4845 12.6099 12.6099 14.1713 14.1713 14.5876 14.5876 15.1219 15.1219 15.3138 15.3138 16.1886 16.1886 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 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1484 ( 3180 PWs) bands (ev): -53.8358 -53.8358 -53.8357 -53.8357 -26.7460 -26.7460 -26.7447 -26.7447 -18.1178 -18.1178 -18.1131 -18.1131 -18.0492 -18.0492 -18.0439 -18.0439 1.0579 1.0579 2.3163 2.3163 3.7267 3.7267 6.8588 6.8588 7.8747 7.8747 9.1401 9.1401 10.2626 10.2626 11.3545 11.3545 11.4865 11.4865 11.5028 11.5028 11.7937 11.7937 12.6155 12.6155 12.9822 12.9822 14.2407 14.2407 14.2862 14.2862 15.1442 15.1442 15.7298 15.7298 16.0212 16.0212 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 0.6800 0.6800 0.0699 0.0699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3184 PWs) bands (ev): -53.8346 -53.8346 -53.8346 -53.8346 -26.7517 -26.7517 -26.7509 -26.7509 -18.1519 -18.1519 -18.1494 -18.1494 -18.0427 -18.0427 -18.0387 -18.0387 1.9937 1.9937 3.0707 3.0707 3.7517 3.7517 5.0753 5.0753 7.3175 7.3175 8.4601 8.4601 10.9181 10.9181 11.4348 11.4348 11.4704 11.4704 11.7383 11.7383 12.0747 12.0747 12.1511 12.1511 12.3623 12.3623 13.4429 13.4429 15.1123 15.1123 15.7295 15.7295 16.4807 16.4807 16.7081 16.7081 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 0.1484 ( 3203 PWs) bands (ev): -53.8346 -53.8346 -53.8346 -53.8346 -26.7516 -26.7516 -26.7512 -26.7512 -18.1517 -18.1517 -18.1501 -18.1501 -18.0417 -18.0417 -18.0397 -18.0397 2.0710 2.0710 3.0737 3.0737 3.5470 3.5470 5.0062 5.0062 7.8764 7.8764 8.7980 8.7980 10.0760 10.0760 11.0240 11.0240 11.3920 11.3920 11.5605 11.5605 11.8731 11.8731 12.3727 12.3727 12.8037 12.8037 13.7184 13.7184 15.3211 15.3211 15.8445 15.8445 15.9031 15.9031 16.5144 16.5144 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 0.1429-0.0000 ( 3192 PWs) bands (ev): -53.8366 -53.8366 -53.8365 -53.8365 -26.7427 -26.7427 -26.7399 -26.7399 -18.0818 -18.0818 -18.0713 -18.0713 -18.0686 -18.0686 -18.0609 -18.0609 0.4351 0.4351 2.4431 2.4431 3.2351 3.2351 8.3910 8.3910 8.8178 8.8178 9.3249 9.3249 9.6908 9.6908 9.9564 9.9564 11.3117 11.3117 11.8714 11.8714 12.2130 12.2130 13.1138 13.1138 13.2728 13.2728 13.8790 13.8790 14.1755 14.1755 14.8005 14.8005 16.0493 16.0493 16.4643 16.4643 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 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1484 ( 3193 PWs) bands (ev): -53.8366 -53.8366 -53.8365 -53.8365 -26.7421 -26.7421 -26.7405 -26.7405 -18.0780 -18.0780 -18.0709 -18.0709 -18.0692 -18.0692 -18.0645 -18.0645 0.6023 0.6023 1.8495 1.8495 3.7459 3.7459 8.0516 8.0516 8.8210 8.8210 9.5091 9.5091 9.9633 9.9633 10.1807 10.1807 11.2980 11.2980 11.5295 11.5295 12.1548 12.1548 12.6417 12.6417 13.4919 13.4919 13.8154 13.8154 14.4901 14.4901 15.0379 15.0379 16.0821 16.0821 16.2970 16.2970 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 0.2857-0.0000 ( 3199 PWs) bands (ev): -53.8352 -53.8352 -53.8351 -53.8351 -26.7496 -26.7496 -26.7476 -26.7476 -18.1182 -18.1182 -18.1128 -18.1128 -18.0675 -18.0675 -18.0566 -18.0566 1.1300 1.1300 3.0018 3.0018 3.4825 3.4825 7.0458 7.0458 7.7107 7.7107 9.5767 9.5767 9.9142 9.9142 10.0452 10.0452 10.6000 10.6000 11.6925 11.6925 11.8470 11.8470 12.4887 12.4887 12.9307 12.9307 13.5533 13.5533 14.6174 14.6174 15.6420 15.6420 15.8752 15.8752 16.4561 16.4561 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 0.1484 ( 3191 PWs) bands (ev): -53.8351 -53.8351 -53.8351 -53.8351 -26.7491 -26.7491 -26.7479 -26.7479 -18.1172 -18.1172 -18.1139 -18.1139 -18.0648 -18.0648 -18.0590 -18.0590 1.2595 1.2595 2.5335 2.5335 3.7788 3.7788 7.0345 7.0345 8.1555 8.1555 9.1257 9.1257 9.7832 9.7832 10.4308 10.4308 10.6556 10.6556 11.7152 11.7152 11.8271 11.8271 12.1365 12.1365 12.7106 12.7106 13.4656 13.4656 14.8624 14.8624 15.7646 15.7646 16.0448 16.0448 16.2280 16.2280 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 ( 3200 PWs) bands (ev): -53.8340 -53.8340 -53.8339 -53.8339 -26.7547 -26.7547 -26.7541 -26.7541 -18.1518 -18.1518 -18.1500 -18.1500 -18.0571 -18.0571 -18.0532 -18.0532 2.1454 2.1454 3.1369 3.1369 3.9577 3.9577 5.3003 5.3003 7.5529 7.5529 8.4822 8.4822 10.6537 10.6537 10.9267 10.9267 11.0147 11.0147 11.3893 11.3893 11.5523 11.5523 11.9350 11.9350 12.2804 12.2804 12.4497 12.4497 15.6474 15.6474 16.1319 16.1319 16.5882 16.5882 16.6408 16.6408 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 0.1484 ( 3209 PWs) bands (ev): -53.8340 -53.8340 -53.8340 -53.8340 -26.7547 -26.7547 -26.7542 -26.7542 -18.1517 -18.1517 -18.1504 -18.1504 -18.0562 -18.0562 -18.0539 -18.0539 2.2171 2.2171 3.1399 3.1399 3.7749 3.7749 5.2142 5.2142 8.0749 8.0749 8.8629 8.8629 9.8372 9.8372 10.5402 10.5402 10.9815 10.9815 11.4123 11.4123 11.6954 11.6954 11.9553 11.9553 12.2377 12.2377 12.9904 12.9904 15.1574 15.1574 15.7340 15.7340 16.3406 16.3406 16.5355 16.5355 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 ( 3212 PWs) bands (ev): -53.8337 -53.8337 -53.8337 -53.8337 -26.7563 -26.7563 -26.7549 -26.7549 -18.1327 -18.1327 -18.1316 -18.1316 -18.0845 -18.0845 -18.0746 -18.0746 1.7223 1.7223 3.5128 3.5128 3.6277 3.6277 7.3039 7.3039 8.1595 8.1595 8.6512 8.6512 8.7961 8.7961 9.0770 9.0770 10.9646 10.9646 11.3673 11.3673 11.6809 11.6809 12.0241 12.0241 12.1300 12.1300 12.5077 12.5077 15.0199 15.0199 15.9904 15.9904 16.5480 16.5480 16.7509 16.7509 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 0.1484 ( 3209 PWs) bands (ev): -53.8337 -53.8337 -53.8337 -53.8337 -26.7560 -26.7560 -26.7551 -26.7551 -18.1325 -18.1325 -18.1320 -18.1320 -18.0820 -18.0820 -18.0767 -18.0767 1.8205 1.8205 3.1223 3.1223 3.8592 3.8592 7.3085 7.3085 7.8691 7.8691 8.7757 8.7757 9.0198 9.0198 9.9268 9.9268 10.4468 10.4468 11.4420 11.4420 11.5590 11.5590 11.6798 11.6798 11.8362 11.8362 12.6245 12.6245 15.3273 15.3273 15.5526 15.5526 16.3342 16.3342 16.7176 16.7176 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 ( 3219 PWs) bands (ev): -53.8326 -53.8326 -53.8325 -53.8325 -26.7615 -26.7615 -26.7610 -26.7610 -18.1604 -18.1604 -18.1598 -18.1598 -18.0801 -18.0801 -18.0766 -18.0766 2.5411 2.5411 3.2686 3.2686 4.5701 4.5701 5.9231 5.9231 8.0586 8.0586 8.3449 8.3449 8.9960 8.9960 9.8660 9.8660 10.3247 10.3247 11.0532 11.0532 11.3100 11.3100 11.4674 11.4674 11.7116 11.7116 11.9013 11.9013 15.8883 15.8883 16.2065 16.2065 16.6590 16.6590 17.0319 17.0319 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 0.1484 ( 3211 PWs) bands (ev): -53.8325 -53.8325 -53.8325 -53.8325 -26.7614 -26.7614 -26.7610 -26.7610 -18.1604 -18.1604 -18.1598 -18.1598 -18.0792 -18.0792 -18.0771 -18.0771 2.5978 2.5978 3.2767 3.2767 4.4375 4.4375 5.8209 5.8209 8.2093 8.2093 8.2816 8.2816 9.3700 9.3700 9.9624 9.9624 10.2183 10.2183 10.6846 10.6846 11.3262 11.3262 11.5663 11.5663 11.8157 11.8157 12.1338 12.1338 15.3022 15.3022 15.7174 15.7174 16.4116 16.4116 16.8423 16.8423 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 ( 3210 PWs) bands (ev): -53.8314 -53.8314 -53.8313 -53.8313 -26.7667 -26.7667 -26.7665 -26.7665 -18.1783 -18.1783 -18.1781 -18.1781 -18.0860 -18.0860 -18.0848 -18.0848 3.0031 3.0031 3.2792 3.2792 5.5467 5.5467 6.4785 6.4785 7.7772 7.7772 8.1158 8.1158 8.1472 8.1472 8.7365 8.7365 9.8813 9.8813 10.4890 10.4890 11.3269 11.3269 11.3596 11.3596 11.5869 11.5869 11.6794 11.6794 16.4940 16.4941 16.6167 16.6167 17.0543 17.0543 17.2468 17.2468 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 0.1484 ( 3198 PWs) bands (ev): -53.8313 -53.8313 -53.8313 -53.8313 -26.7666 -26.7666 -26.7664 -26.7664 -18.1782 -18.1782 -18.1782 -18.1782 -18.0856 -18.0856 -18.0848 -18.0848 3.0412 3.0412 3.3008 3.3008 5.4662 5.4662 6.4934 6.4934 7.2720 7.2720 8.1095 8.1095 8.3951 8.3951 8.4781 8.4781 10.6493 10.6493 11.0135 11.0135 11.2642 11.2642 11.4308 11.4308 11.6036 11.6036 11.6905 11.6905 15.6069 15.6069 15.7462 15.7462 16.6635 16.6635 16.8072 16.8072 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 14.2510 ev ! total energy = -345.18698413 Ry Harris-Foulkes estimate = -345.18698413 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -48.87800025 Ry hartree contribution = 45.62525035 Ry xc contribution = -117.46664037 Ry ewald contribution = -224.46749360 Ry smearing contrib. (-TS) = -0.00010026 Ry convergence has been achieved in 9 iterations Writing output data file TaSiAs.save init_run : 0.76s CPU 0.84s WALL ( 1 calls) electrons : 18.70s CPU 19.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.52s CPU 0.56s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 15.26s CPU 15.53s WALL ( 10 calls) sum_band : 2.76s CPU 2.79s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.68s CPU 0.69s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 420 calls) cegterg : 14.47s CPU 14.66s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.88s WALL ( 200 calls) addusdens : 0.39s CPU 0.39s WALL ( 10 calls) Called by *egterg: h_psi : 8.03s CPU 8.26s WALL ( 841 calls) s_psi : 0.85s CPU 0.79s WALL ( 841 calls) g_psi : 0.01s CPU 0.02s WALL ( 621 calls) cdiaghg : 4.70s CPU 4.73s WALL ( 801 calls) cegterg:over : 0.40s CPU 0.47s WALL ( 621 calls) cegterg:upda : 0.38s CPU 0.37s WALL ( 621 calls) cegterg:last : 0.16s CPU 0.13s WALL ( 200 calls) cdiaghg:chol : 0.28s CPU 0.27s WALL ( 801 calls) cdiaghg:inve : 0.17s CPU 0.17s WALL ( 801 calls) cdiaghg:para : 0.29s CPU 0.28s WALL ( 1602 calls) Called by h_psi: h_psi:vloc : 6.18s CPU 6.39s WALL ( 841 calls) h_psi:vnl : 1.80s CPU 1.84s WALL ( 841 calls) add_vuspsi : 0.94s CPU 0.96s WALL ( 841 calls) General routines calbec : 1.11s CPU 1.14s WALL ( 1041 calls) fft : 0.04s CPU 0.06s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 6.84s CPU 7.04s WALL ( 138632 calls) interpolate : 0.02s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 3.15s CPU 3.23s WALL ( 139016 calls) PWSCF : 22.33s CPU 23.54s WALL This run was terminated on: 13:21:42 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=