Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:13: 6 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 53 14 2378 1757 252 Max 65 54 15 2383 1781 257 Sum 4669 3817 1049 171459 127393 18331 bravais-lattice index = 14 lattice parameter (alat) = 16.1761 a.u. unit-cell volume = 3026.1849 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 1 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 16.176054 celldm(2)= 1.000000 celldm(3)= 0.714953 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 0.714953 ) 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 1.398693 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Cl 7.00 35.45300 Cl( 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 ) ( 0.5000000 ) 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 ) ( 0.3574766 ) 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 ) ( 0.5000000 ) 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 ) ( 0.3574766 ) 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 ) ( -0.5000000 ) 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 ) ( -0.3574766 ) 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 ) ( -0.5000000 ) 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 ) ( -0.3574766 ) 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 ) ( -0.5000000 ) 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 ) ( -0.3574766 ) 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 ) ( -0.5000000 ) 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 ) ( -0.3574766 ) 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 ) ( 0.5000000 ) 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 ) ( 0.3574766 ) 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 ) ( 0.5000000 ) 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 ) ( 0.3574766 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3496732), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6993464), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3496732), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6993464), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3496732), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6993464), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 171459 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 127393 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 450, 134) NL pseudopotentials 1.87 Mb ( 225, 544) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2383) G-vector shells 0.01 Mb ( 1188) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.68 Mb ( 450, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 2.22 Mb ( 544, 2, 134) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 111.99989, renormalised to 112.00000 Starting wfc are 128 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 3.8 secs per-process dynamical memory: 41.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.66E-04, avg # of iterations = 3.2 total cpu time spent up to now is 20.5 secs total energy = -552.29251368 Ry Harris-Foulkes estimate = -552.48155901 Ry estimated scf accuracy < 0.41788718 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-04, avg # of iterations = 2.0 total cpu time spent up to now is 27.0 secs total energy = -552.32801744 Ry Harris-Foulkes estimate = -552.33746545 Ry estimated scf accuracy < 0.01936865 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 6.2 total cpu time spent up to now is 36.8 secs total energy = -552.33208418 Ry Harris-Foulkes estimate = -552.33577045 Ry estimated scf accuracy < 0.00652443 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-06, avg # of iterations = 2.1 total cpu time spent up to now is 43.9 secs total energy = -552.33381024 Ry Harris-Foulkes estimate = -552.33402466 Ry estimated scf accuracy < 0.00045810 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 2.4 total cpu time spent up to now is 51.0 secs total energy = -552.33391789 Ry Harris-Foulkes estimate = -552.33391751 Ry estimated scf accuracy < 0.00000502 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-09, avg # of iterations = 3.0 total cpu time spent up to now is 59.4 secs total energy = -552.33392033 Ry Harris-Foulkes estimate = -552.33392057 Ry estimated scf accuracy < 0.00000071 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-10, avg # of iterations = 2.0 total cpu time spent up to now is 65.6 secs total energy = -552.33392038 Ry Harris-Foulkes estimate = -552.33392040 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 3.0 total cpu time spent up to now is 73.5 secs total energy = -552.33392041 Ry Harris-Foulkes estimate = -552.33392042 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-11, avg # of iterations = 2.0 total cpu time spent up to now is 80.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15965 PWs) bands (ev): -17.7282 -17.7282 -17.4632 -17.4632 -17.4631 -17.4631 -17.3159 -17.3159 -16.8364 -16.8364 -16.4988 -16.4988 -16.4987 -16.4987 -16.3232 -16.3232 -12.1106 -12.1106 -11.5037 -11.5037 -11.5032 -11.5032 -11.1427 -11.1427 -11.0013 -11.0013 -10.3243 -10.3243 -10.3239 -10.3239 -9.6168 -9.6168 -5.7694 -5.7694 -5.2309 -5.2309 -5.1483 -5.1483 -5.1415 -5.1415 -4.9730 -4.9730 -4.8793 -4.8793 -4.6214 -4.6214 -4.6129 -4.6129 -4.3037 -4.3037 -4.2679 -4.2679 -3.8562 -3.8562 -3.5472 -3.5472 -3.1959 -3.1959 -2.9312 -2.9312 -2.8299 -2.8299 -2.6305 -2.6305 -2.6247 -2.6247 -1.8839 -1.8839 -1.8513 -1.8513 -1.7007 -1.7007 -1.5973 -1.5973 -1.4518 -1.4518 -0.7356 -0.7356 -0.6838 -0.6838 -0.6253 -0.6253 -0.3987 -0.3987 -0.2476 -0.2476 -0.2308 -0.2308 0.4134 0.4134 0.4498 0.4498 0.5582 0.5582 0.6851 0.6851 1.5625 1.5625 1.6770 1.6770 1.7479 1.7479 1.8121 1.8121 2.6424 2.6424 3.4134 3.4134 3.4600 3.4600 3.8502 3.8502 4.6670 4.6670 5.0203 5.0203 5.0223 5.0223 5.3761 5.3761 5.8740 5.8740 5.8999 5.8999 5.9001 5.9001 6.4526 6.4526 6.7890 6.7890 7.6965 7.6965 7.9459 7.9460 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3497 ( 15961 PWs) bands (ev): -17.6724 -17.6724 -17.4613 -17.4613 -17.4613 -17.4613 -17.3813 -17.3813 -16.7693 -16.7693 -16.4971 -16.4971 -16.4970 -16.4970 -16.4079 -16.4079 -11.9692 -11.9692 -11.5237 -11.5237 -11.5234 -11.5234 -11.1931 -11.1931 -10.9466 -10.9466 -10.3467 -10.3467 -10.3465 -10.3465 -9.8846 -9.8846 -5.4954 -5.4954 -5.1486 -5.1486 -5.0342 -5.0342 -5.0277 -5.0277 -4.9006 -4.9006 -4.6947 -4.6947 -4.4214 -4.4214 -4.4168 -4.4168 -4.2288 -4.2288 -4.2013 -4.2013 -3.9443 -3.9443 -3.6800 -3.6800 -3.6712 -3.6712 -2.8812 -2.8812 -2.8800 -2.8800 -2.7410 -2.7410 -2.6875 -2.6875 -2.2548 -2.2548 -2.2271 -2.2271 -1.9867 -1.9867 -1.4391 -1.4391 -1.3761 -1.3761 -0.6788 -0.6788 -0.4239 -0.4239 -0.3876 -0.3876 -0.3490 -0.3490 -0.3431 -0.3431 0.1107 0.1107 0.2248 0.2248 0.6278 0.6278 0.6865 0.6865 0.7144 0.7144 1.4160 1.4160 1.6640 1.6640 1.7130 1.7130 2.2738 2.2738 2.3539 2.3539 3.3288 3.3288 3.3642 3.3642 3.7080 3.7080 4.2861 4.2861 4.6832 4.6832 4.7472 4.7472 4.7492 4.7492 5.6877 5.6877 5.7060 5.7060 5.7064 5.7064 5.9991 5.9991 7.3094 7.3094 8.0913 8.0913 8.2942 8.2942 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6993 ( 15944 PWs) bands (ev): -17.5316 -17.5316 -17.5316 -17.5316 -17.4595 -17.4595 -17.4595 -17.4595 -16.5972 -16.5972 -16.5972 -16.5972 -16.4954 -16.4954 -16.4954 -16.4954 -11.6051 -11.6051 -11.6051 -11.6051 -11.5434 -11.5434 -11.5434 -11.5434 -10.4484 -10.4484 -10.4484 -10.4484 -10.3688 -10.3688 -10.3688 -10.3688 -4.9985 -4.9985 -4.9985 -4.9985 -4.9163 -4.9163 -4.9163 -4.9163 -4.8102 -4.8102 -4.8102 -4.8102 -4.2032 -4.2032 -4.2032 -4.2032 -4.1268 -4.1268 -4.1268 -4.1268 -4.0303 -4.0303 -4.0303 -4.0303 -3.2333 -3.2333 -3.2333 -3.2333 -3.2040 -3.2040 -3.2040 -3.2040 -2.5667 -2.5667 -2.5667 -2.5667 -2.3273 -2.3273 -2.3273 -2.3273 -1.2389 -1.2389 -1.2389 -1.2389 -0.5423 -0.5423 -0.5423 -0.5423 -0.4091 -0.4091 -0.4091 -0.4091 -0.1696 -0.1696 -0.1696 -0.1696 0.8878 0.8878 0.8878 0.8878 0.9236 0.9236 0.9236 0.9236 1.4325 1.4325 1.4325 1.4325 1.6063 1.6063 1.6063 1.6063 3.2199 3.2199 3.2199 3.2199 3.2475 3.2475 3.2475 3.2475 4.0788 4.0788 4.0788 4.0788 4.4879 4.4879 4.4879 4.4879 5.5126 5.5126 5.5126 5.5126 5.5572 5.5572 5.5572 5.5572 8.0501 8.0501 8.0502 8.0502 8.6548 8.6548 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 15975 PWs) bands (ev): -17.6768 -17.6768 -17.5498 -17.5498 -17.4308 -17.4308 -17.3580 -17.3580 -16.7319 -16.7319 -16.5686 -16.5686 -16.4496 -16.4496 -16.3626 -16.3626 -12.0187 -12.0187 -11.7629 -11.7629 -11.4168 -11.4168 -11.1872 -11.1872 -10.8326 -10.8326 -10.4712 -10.4712 -10.0888 -10.0888 -9.7567 -9.7567 -5.6228 -5.6228 -5.2945 -5.2945 -5.1863 -5.1863 -5.1433 -5.1433 -5.0182 -5.0182 -4.9603 -4.9603 -4.6047 -4.6047 -4.4935 -4.4935 -4.4614 -4.4614 -4.3381 -4.3381 -3.6848 -3.6848 -3.3625 -3.3625 -3.2902 -3.2902 -3.2022 -3.2022 -2.7483 -2.7483 -2.6601 -2.6601 -2.3240 -2.3240 -2.0202 -2.0202 -1.9477 -1.9477 -1.8251 -1.8251 -1.3400 -1.3400 -1.1158 -1.1158 -0.9443 -0.9443 -0.6144 -0.6144 -0.5544 -0.5544 -0.5147 -0.5147 -0.4786 -0.4786 -0.0283 -0.0283 -0.0213 -0.0213 0.2592 0.2592 0.8755 0.8755 0.9288 0.9288 1.2302 1.2302 1.2899 1.2899 2.0931 2.0931 2.4254 2.4254 2.4580 2.4580 3.1299 3.1299 3.5742 3.5742 3.7679 3.7679 4.7769 4.7769 4.9542 4.9542 5.0723 5.0723 5.2317 5.2317 5.8365 5.8365 5.8436 5.8436 6.0899 6.0899 6.3496 6.3496 7.0460 7.0460 7.6207 7.6207 7.9776 7.9776 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3497 ( 15957 PWs) bands (ev): -17.6293 -17.6293 -17.5266 -17.5266 -17.4425 -17.4425 -17.4027 -17.4027 -16.6890 -16.6890 -16.5557 -16.5557 -16.4736 -16.4736 -16.4291 -16.4291 -11.8903 -11.8903 -11.6857 -11.6857 -11.4579 -11.4579 -11.2986 -11.2986 -10.7480 -10.7480 -10.4663 -10.4663 -10.2102 -10.2102 -9.9852 -9.9852 -5.3491 -5.3491 -5.1019 -5.1019 -5.0837 -5.0837 -5.0402 -5.0402 -4.9150 -4.9150 -4.8533 -4.8533 -4.4320 -4.4320 -4.3590 -4.3590 -4.3447 -4.3447 -4.2520 -4.2520 -3.8124 -3.8124 -3.6507 -3.6507 -3.5320 -3.5320 -3.2014 -3.2014 -2.8929 -2.8929 -2.8015 -2.8015 -2.4823 -2.4823 -2.2926 -2.2926 -2.1230 -2.1230 -1.9748 -1.9748 -1.2456 -1.2456 -1.1966 -1.1966 -0.8841 -0.8841 -0.6833 -0.6833 -0.4902 -0.4902 -0.4395 -0.4395 -0.2148 -0.2148 0.1301 0.1301 0.2387 0.2387 0.4107 0.4107 0.8338 0.8338 1.1148 1.1148 1.1545 1.1545 1.5110 1.5110 1.9137 1.9137 2.1598 2.1598 2.6062 2.6062 3.0949 3.0949 3.4396 3.4396 3.6190 3.6190 4.4351 4.4351 4.6699 4.6699 4.7175 4.7175 4.7499 4.7499 5.6608 5.6608 5.6675 5.6675 5.7547 5.7547 5.9114 5.9114 7.4434 7.4434 7.7974 7.7975 8.4602 8.4603 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.6993 ( 15906 PWs) bands (ev): -17.5147 -17.5147 -17.5147 -17.5147 -17.4787 -17.4787 -17.4787 -17.4787 -16.5708 -16.5708 -16.5708 -16.5708 -16.5200 -16.5200 -16.5200 -16.5200 -11.5862 -11.5862 -11.5860 -11.5860 -11.5552 -11.5552 -11.5550 -11.5550 -10.4342 -10.4342 -10.4342 -10.4342 -10.3943 -10.3943 -10.3943 -10.3943 -4.9740 -4.9740 -4.9721 -4.9721 -4.9325 -4.9325 -4.9306 -4.9306 -4.6608 -4.6608 -4.6565 -4.6565 -4.3474 -4.3474 -4.3411 -4.3411 -4.1422 -4.1422 -4.1412 -4.1412 -4.0913 -4.0913 -4.0885 -4.0885 -3.2382 -3.2382 -3.2341 -3.2341 -3.2030 -3.2030 -3.1994 -3.1994 -2.4768 -2.4768 -2.4728 -2.4728 -2.3422 -2.3422 -2.3381 -2.3381 -1.1585 -1.1585 -1.1506 -1.1506 -0.8608 -0.8608 -0.8464 -0.8464 -0.2040 -0.2040 -0.2008 -0.2008 -0.1245 -0.1245 -0.1212 -0.1212 0.8061 0.8061 0.8162 0.8162 0.8493 0.8493 0.8616 0.8616 1.5439 1.5439 1.5513 1.5513 1.6306 1.6306 1.6359 1.6359 3.1814 3.1814 3.1897 3.1897 3.1912 3.1912 3.2000 3.2000 4.2030 4.2030 4.2063 4.2063 4.4087 4.4087 4.4118 4.4118 5.4972 5.4972 5.5021 5.5021 5.5234 5.5234 5.5291 5.5291 8.1518 8.1518 8.1560 8.1560 8.4331 8.4338 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 15917 PWs) bands (ev): -17.6337 -17.6337 -17.5498 -17.5498 -17.4635 -17.4635 -17.4049 -17.4049 -16.6487 -16.6487 -16.5216 -16.5216 -16.4985 -16.4985 -16.4077 -16.4077 -11.9405 -11.9405 -11.7802 -11.7802 -11.5050 -11.5050 -11.3526 -11.3526 -10.5951 -10.5951 -10.3223 -10.3223 -10.1555 -10.1555 -9.8923 -9.8923 -5.5330 -5.5330 -5.3343 -5.3343 -5.1956 -5.1956 -5.1684 -5.1684 -5.0639 -5.0639 -5.0472 -5.0472 -4.5087 -4.5087 -4.4452 -4.4452 -4.4418 -4.4418 -4.3409 -4.3409 -3.6120 -3.6120 -3.4132 -3.4132 -3.3472 -3.3472 -3.2505 -3.2505 -2.7045 -2.7045 -2.6807 -2.6807 -2.2288 -2.2288 -2.1228 -2.1228 -1.8914 -1.8914 -1.8570 -1.8570 -1.1734 -1.1734 -1.0913 -1.0913 -0.9176 -0.9176 -0.7769 -0.7769 -0.7337 -0.7337 -0.4272 -0.4272 -0.3395 -0.3395 -0.2154 -0.2154 -0.0126 -0.0126 0.2232 0.2232 0.9483 0.9483 1.0487 1.0487 1.1271 1.1271 1.2291 1.2291 2.1186 2.1186 2.3184 2.3184 2.7594 2.7594 3.1495 3.1495 3.5371 3.5371 3.6870 3.6870 4.8220 4.8220 4.9185 4.9185 5.0349 5.0349 5.1036 5.1036 5.8941 5.8941 5.9669 5.9669 6.0750 6.0750 6.2659 6.2659 7.2307 7.2307 7.5527 7.5527 8.1558 8.1559 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3497 ( 15948 PWs) bands (ev): -17.5958 -17.5958 -17.5322 -17.5322 -17.4616 -17.4616 -17.4285 -17.4285 -16.6320 -16.6320 -16.5469 -16.5469 -16.4968 -16.4968 -16.4551 -16.4551 -11.8209 -11.8209 -11.6825 -11.6825 -11.5254 -11.5254 -11.4058 -11.4058 -10.5818 -10.5818 -10.3443 -10.3443 -10.3013 -10.3013 -10.0882 -10.0882 -5.2616 -5.2616 -5.0695 -5.0695 -5.0643 -5.0643 -5.0619 -5.0619 -4.9952 -4.9952 -4.9738 -4.9738 -4.3584 -4.3584 -4.3295 -4.3295 -4.2937 -4.2937 -4.2674 -4.2674 -3.7717 -3.7717 -3.6947 -3.6947 -3.4343 -3.4343 -3.2545 -3.2545 -2.9849 -2.9849 -2.9145 -2.9145 -2.3525 -2.3525 -2.1931 -2.1931 -2.1490 -2.1490 -2.0302 -2.0302 -1.3318 -1.3318 -1.3123 -1.3123 -0.7663 -0.7663 -0.5394 -0.5394 -0.5151 -0.5151 -0.3814 -0.3814 -0.3138 -0.3138 -0.1523 -0.1523 0.4289 0.4289 0.4994 0.4994 0.8215 0.8215 0.9992 0.9992 1.3107 1.3107 1.5296 1.5296 1.8939 1.8939 2.0379 2.0379 2.8081 2.8081 3.0822 3.0822 3.4188 3.4188 3.5433 3.5433 4.5102 4.5102 4.6624 4.6624 4.6865 4.6865 4.7101 4.7101 5.6446 5.6446 5.6576 5.6576 5.7927 5.7927 5.8655 5.8655 7.4581 7.4581 7.6142 7.6142 8.6958 8.6958 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.6993 ( 15950 PWs) bands (ev): -17.5305 -17.5305 -17.5138 -17.5138 -17.4792 -17.4792 -17.4597 -17.4597 -16.5990 -16.5990 -16.5721 -16.5721 -16.5194 -16.5194 -16.4951 -16.4951 -11.5858 -11.5858 -11.5709 -11.5709 -11.5620 -11.5620 -11.5456 -11.5456 -10.4758 -10.4758 -10.4553 -10.4553 -10.3855 -10.3855 -10.3659 -10.3659 -4.9901 -4.9901 -4.9610 -4.9610 -4.9460 -4.9460 -4.9279 -4.9279 -4.6174 -4.6174 -4.4883 -4.4883 -4.4769 -4.4769 -4.3251 -4.3251 -4.1826 -4.1826 -4.1149 -4.1149 -4.0914 -4.0914 -4.0784 -4.0784 -3.3538 -3.3538 -3.3177 -3.3177 -3.1378 -3.1378 -3.1355 -3.1355 -2.4152 -2.4152 -2.4019 -2.4019 -2.3443 -2.3443 -2.3287 -2.3287 -1.6018 -1.6018 -1.4434 -1.4434 -0.5858 -0.5858 -0.3729 -0.3729 -0.3643 -0.3643 -0.2577 -0.2577 -0.0338 -0.0338 0.0154 0.0154 0.7267 0.7267 0.7393 0.7393 0.7484 0.7484 0.7843 0.7843 1.6228 1.6228 1.6682 1.6682 1.6787 1.6787 1.7185 1.7185 3.0214 3.0214 3.0400 3.0400 3.2668 3.2668 3.2848 3.2848 4.2436 4.2436 4.2997 4.2997 4.3472 4.3472 4.4062 4.4062 5.3487 5.3487 5.3685 5.3685 5.6190 5.6190 5.6311 5.6311 7.9688 7.9688 8.0691 8.0692 8.3877 8.3877 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9598 ev ! total energy = -552.33392041 Ry Harris-Foulkes estimate = -552.33392041 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -249.78883716 Ry hartree contribution = 168.68886266 Ry xc contribution = -174.85940013 Ry ewald contribution = -296.37454545 Ry smearing contrib. (-TS) = -0.00000033 Ry convergence has been achieved in 9 iterations Writing output data file Cl2.save init_run : 2.21s CPU 2.31s WALL ( 1 calls) electrons : 76.04s CPU 76.69s WALL ( 1 calls) Called by init_run: wfcinit : 1.90s CPU 1.93s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 65.20s CPU 65.68s WALL ( 10 calls) sum_band : 9.20s CPU 9.30s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 1.64s CPU 1.68s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.19s WALL ( 189 calls) cegterg : 61.92s CPU 62.34s WALL ( 90 calls) Called by sum_band: sum_band:bec : 1.72s CPU 1.71s WALL ( 90 calls) addusdens : 0.34s CPU 0.36s WALL ( 10 calls) Called by *egterg: h_psi : 38.13s CPU 38.56s WALL ( 395 calls) s_psi : 6.71s CPU 6.69s WALL ( 395 calls) g_psi : 0.06s CPU 0.06s WALL ( 296 calls) cdiaghg : 11.76s CPU 11.76s WALL ( 377 calls) cegterg:over : 2.57s CPU 2.58s WALL ( 296 calls) cegterg:upda : 1.80s CPU 1.87s WALL ( 296 calls) cegterg:last : 0.72s CPU 0.71s WALL ( 90 calls) cdiaghg:chol : 0.57s CPU 0.56s WALL ( 377 calls) cdiaghg:inve : 0.40s CPU 0.44s WALL ( 377 calls) cdiaghg:para : 0.86s CPU 0.86s WALL ( 754 calls) Called by h_psi: h_psi:vloc : 28.24s CPU 28.61s WALL ( 395 calls) h_psi:vnl : 9.82s CPU 9.88s WALL ( 395 calls) add_vuspsi : 5.28s CPU 5.30s WALL ( 395 calls) General routines calbec : 6.20s CPU 6.22s WALL ( 485 calls) fft : 0.16s CPU 0.16s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 32.00s CPU 32.56s WALL ( 156088 calls) interpolate : 0.06s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 19.35s CPU 19.66s WALL ( 156472 calls) PWSCF : 1m22.47s CPU 1m24.93s WALL This run was terminated on: 10:14:30 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=