Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20: 5:38 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 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 23 6 3588 1012 151 Max 54 24 7 3595 1040 159 Sum 3877 1683 479 258653 73949 11187 bravais-lattice index = 14 lattice parameter (alat) = 14.0728 a.u. unit-cell volume = 1754.5187 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 424.0000 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)= 14.072789 celldm(2)= 0.579831 celldm(3)= 1.087552 celldm(4)= 0.058087 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 0.579831 0.000000 ) a(3) = ( 0.000000 0.063172 1.085716 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.724641 -0.100348 ) b(3) = ( 0.000000 0.000000 0.921051 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 1.00) Au 11.00 196.96660 Au( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E 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 = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3070171), wk = 0.0370370 k( 3) = ( 0.0000000 0.2874402 -0.0167247), wk = 0.0370370 k( 4) = ( 0.0000000 0.2874402 0.2902924), wk = 0.0370370 k( 5) = ( 0.0000000 0.2874402 -0.3237418), wk = 0.0370370 k( 6) = ( 0.0000000 0.5748803 -0.0334494), wk = 0.0370370 k( 7) = ( 0.0000000 0.5748803 0.2735677), wk = 0.0370370 k( 8) = ( 0.0000000 0.5748803 -0.3404665), wk = 0.0370370 k( 9) = ( 0.0000000 -0.8623205 0.0501741), wk = 0.0185185 k( 10) = ( 0.0000000 -0.8623205 0.3571912), wk = 0.0370370 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.3070171), wk = 0.0740741 k( 13) = ( 0.3333333 0.2874402 -0.0167247), wk = 0.0740741 k( 14) = ( 0.3333333 0.2874402 0.2902924), wk = 0.0740741 k( 15) = ( 0.3333333 0.2874402 -0.3237418), wk = 0.0740741 k( 16) = ( 0.3333333 0.5748803 -0.0334494), wk = 0.0740741 k( 17) = ( 0.3333333 0.5748803 0.2735677), wk = 0.0740741 k( 18) = ( 0.3333333 0.5748803 -0.3404665), wk = 0.0740741 k( 19) = ( 0.3333333 -0.8623205 0.0501741), wk = 0.0370370 k( 20) = ( 0.3333333 -0.8623205 0.3571912), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0740741 k( 16) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 Dense grid: 258653 G-vectors FFT dimensions: ( 96, 54, 108) Smooth grid: 73949 G-vectors FFT dimensions: ( 64, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 272, 110) NL pseudopotentials 0.51 Mb ( 136, 248) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3589) G-vector shells 0.03 Mb ( 3569) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.83 Mb ( 272, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 0.83 Mb ( 248, 2, 110) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 91.99872, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 64.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 19.7 secs total energy = -581.81291513 Ry Harris-Foulkes estimate = -582.45739577 Ry estimated scf accuracy < 0.82561264 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-04, avg # of iterations = 4.0 total cpu time spent up to now is 30.4 secs total energy = -580.67391244 Ry Harris-Foulkes estimate = -583.27854967 Ry estimated scf accuracy < 12.04634142 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-04, avg # of iterations = 3.6 total cpu time spent up to now is 39.3 secs total energy = -582.15104958 Ry Harris-Foulkes estimate = -582.61184462 Ry estimated scf accuracy < 1.36918243 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-04, avg # of iterations = 2.0 total cpu time spent up to now is 46.3 secs total energy = -582.28999869 Ry Harris-Foulkes estimate = -582.31237147 Ry estimated scf accuracy < 0.11674138 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 2.5 total cpu time spent up to now is 53.2 secs total energy = -582.29244047 Ry Harris-Foulkes estimate = -582.30842064 Ry estimated scf accuracy < 0.05857779 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-05, avg # of iterations = 2.0 total cpu time spent up to now is 59.6 secs total energy = -582.29963658 Ry Harris-Foulkes estimate = -582.30013562 Ry estimated scf accuracy < 0.00231229 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 5.5 total cpu time spent up to now is 70.4 secs total energy = -582.30023463 Ry Harris-Foulkes estimate = -582.30036693 Ry estimated scf accuracy < 0.00062978 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 76.0 secs total energy = -582.30021100 Ry Harris-Foulkes estimate = -582.30027577 Ry estimated scf accuracy < 0.00028120 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-07, avg # of iterations = 2.0 total cpu time spent up to now is 82.4 secs total energy = -582.30023611 Ry Harris-Foulkes estimate = -582.30025230 Ry estimated scf accuracy < 0.00004604 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-08, avg # of iterations = 2.0 total cpu time spent up to now is 89.6 secs total energy = -582.30024190 Ry Harris-Foulkes estimate = -582.30024444 Ry estimated scf accuracy < 0.00000572 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-09, avg # of iterations = 3.0 total cpu time spent up to now is 97.1 secs total energy = -582.30024287 Ry Harris-Foulkes estimate = -582.30024298 Ry estimated scf accuracy < 0.00000037 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 2.4 total cpu time spent up to now is 104.5 secs total energy = -582.30024296 Ry Harris-Foulkes estimate = -582.30024297 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-11, avg # of iterations = 3.6 total cpu time spent up to now is 113.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9263 PWs) bands (ev): -7.9201 -7.9201 -7.3939 -7.3939 -6.0646 -6.0646 -5.9555 -5.9555 -5.4620 -5.4620 -5.4181 -5.4181 -3.9478 -3.9478 -3.8250 -3.8250 0.6816 0.6816 0.8216 0.8216 1.0622 1.0622 1.3521 1.3521 1.8639 1.8639 2.3370 2.3370 2.5142 2.5142 2.7751 2.7751 2.9093 2.9093 3.0433 3.0433 3.1362 3.1362 3.2171 3.2171 3.6294 3.6294 3.8099 3.8099 3.9282 3.9282 4.1244 4.1244 4.1384 4.1384 4.5221 4.5221 4.6031 4.6031 4.9367 4.9367 4.9594 4.9594 5.0165 5.0165 5.0966 5.0966 5.1824 5.1824 5.2875 5.2875 5.4898 5.4898 5.6557 5.6557 5.6639 5.6639 5.9111 5.9111 5.9158 5.9158 6.0039 6.0039 6.3271 6.3271 6.3729 6.3729 6.5761 6.5761 6.9043 6.9043 7.0423 7.0423 7.0888 7.0888 7.2672 7.2672 7.9058 7.9058 8.9193 8.9193 9.1241 9.1241 9.3077 9.3077 9.5221 9.5221 9.8179 9.8179 10.7871 10.7871 10.9828 10.9828 11.6143 11.6143 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 0.3382 0.3382 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 0.3070 ( 9269 PWs) bands (ev): -7.8246 -7.8246 -7.5113 -7.5113 -5.9771 -5.9771 -5.9308 -5.9308 -5.6086 -5.6086 -5.4101 -5.4101 -4.0866 -4.0866 -3.6858 -3.6858 0.7434 0.7434 1.1328 1.1328 1.3909 1.3909 1.4863 1.4863 1.8285 1.8285 2.3200 2.3200 2.3770 2.3770 2.6257 2.6257 2.8046 2.8046 2.9148 2.9148 3.0691 3.0691 3.3123 3.3123 3.6142 3.6142 3.8116 3.8116 4.0397 4.0397 4.1209 4.1209 4.1944 4.1944 4.4110 4.4110 4.5345 4.5345 4.6528 4.6528 4.7224 4.7224 4.7936 4.7936 5.0615 5.0615 5.1345 5.1345 5.2875 5.2875 5.3521 5.3521 5.4342 5.4342 5.6384 5.6384 5.7192 5.7192 5.7933 5.7933 6.0086 6.0086 6.1528 6.1528 6.4724 6.4724 6.5970 6.5970 7.0820 7.0820 7.1394 7.1394 7.2694 7.2694 7.3354 7.3354 8.6388 8.6388 8.8466 8.8466 9.1181 9.1181 9.3617 9.3617 9.4423 9.4423 9.8527 9.8527 10.8725 10.8725 11.2923 11.2923 12.1168 12.1168 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 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 0.2874-0.0167 ( 9252 PWs) bands (ev): -7.8266 -7.8266 -7.3495 -7.3495 -6.0210 -6.0210 -5.8938 -5.8938 -5.4469 -5.4469 -5.3983 -5.3983 -4.1187 -4.1187 -3.8413 -3.8413 0.7615 0.7615 0.8739 0.8739 1.0998 1.0998 1.3013 1.3013 1.8449 1.8449 2.2390 2.2390 2.3296 2.3296 2.5045 2.5045 2.7005 2.7005 2.7855 2.7855 3.0816 3.0816 3.2528 3.2528 3.5529 3.5529 3.7385 3.7385 3.8297 3.8297 3.9251 3.9251 4.1619 4.1619 4.4497 4.4497 4.7858 4.7858 4.8483 4.8483 4.9576 4.9576 5.0797 5.0797 5.1214 5.1214 5.2302 5.2302 5.4262 5.4262 5.5246 5.5246 5.5884 5.5884 5.6855 5.6855 5.9465 5.9465 6.0423 6.0423 6.1220 6.1220 6.2619 6.2619 6.3740 6.3740 6.5715 6.5715 6.6612 6.6612 6.9739 6.9739 7.0411 7.0411 7.2955 7.2955 8.2295 8.2295 8.6797 8.6797 9.0092 9.0092 9.2003 9.2003 9.7459 9.7459 10.0665 10.0665 10.8956 10.8956 11.3055 11.3056 11.6649 11.6649 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 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 0.2874 0.2903 ( 9224 PWs) bands (ev): -7.7576 -7.7576 -7.4282 -7.4282 -5.9227 -5.9227 -5.9020 -5.9020 -5.5645 -5.5645 -5.4060 -5.4060 -4.0959 -4.0959 -3.8887 -3.8887 0.7946 0.7946 1.0555 1.0555 1.3377 1.3377 1.5037 1.5037 1.8203 1.8203 2.2711 2.2711 2.3252 2.3252 2.6119 2.6119 2.7361 2.7361 2.8801 2.8801 3.0296 3.0296 3.2743 3.2743 3.4274 3.4274 3.6589 3.6589 3.7473 3.7473 3.9518 3.9518 4.0541 4.0541 4.3436 4.3436 4.4576 4.4576 4.5886 4.5886 4.8770 4.8770 4.9724 4.9724 5.1240 5.1240 5.1743 5.1743 5.2473 5.2473 5.4170 5.4170 5.5601 5.5601 5.6825 5.6825 5.7280 5.7280 5.8538 5.8538 6.0439 6.0439 6.2799 6.2799 6.4909 6.4909 6.5153 6.5153 6.8398 6.8398 6.8517 6.8517 7.0765 7.0765 7.1706 7.1706 8.5994 8.5994 9.0361 9.0361 9.1759 9.1759 9.5250 9.5250 9.8938 9.8938 10.0259 10.0259 11.4431 11.4431 11.6168 11.6168 11.7717 11.7717 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 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 0.2874-0.3237 ( 9227 PWs) bands (ev): -7.7170 -7.7170 -7.4786 -7.4786 -5.9143 -5.9143 -5.8763 -5.8763 -5.5955 -5.5955 -5.4065 -5.4065 -4.2094 -4.2094 -3.7505 -3.7505 0.8031 0.8031 1.1965 1.1965 1.3736 1.3736 1.5909 1.5909 1.8123 1.8123 2.0892 2.0892 2.3109 2.3109 2.4662 2.4662 2.5276 2.5276 2.7003 2.7003 3.1246 3.1246 3.2619 3.2619 3.5040 3.5040 3.6589 3.6589 3.8157 3.8157 3.9168 3.9168 4.0287 4.0287 4.3538 4.3538 4.6180 4.6180 4.6985 4.6985 4.8749 4.8749 4.9523 4.9523 5.1083 5.1083 5.1294 5.1294 5.3495 5.3495 5.4903 5.4903 5.5741 5.5741 5.7181 5.7181 5.8112 5.8112 5.8259 5.8259 5.8894 5.8894 6.0400 6.0400 6.3359 6.3359 6.7265 6.7265 6.8561 6.8561 7.0650 7.0650 7.2014 7.2014 7.2753 7.2753 8.7226 8.7226 8.9603 8.9603 9.0727 9.0727 9.3107 9.3107 9.7082 9.7082 10.0052 10.0052 11.1261 11.1261 11.4759 11.4759 12.2161 12.2161 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 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 0.5749-0.0334 ( 9259 PWs) bands (ev): -7.5966 -7.5966 -7.2782 -7.2782 -5.9287 -5.9287 -5.7610 -5.7610 -5.4245 -5.4245 -5.3564 -5.3564 -4.4173 -4.4173 -3.9546 -3.9546 0.8500 0.8500 0.9711 0.9711 1.1365 1.1365 1.2733 1.2733 1.6123 1.6123 1.9313 1.9313 2.0952 2.0952 2.1684 2.1684 2.3771 2.3771 2.7138 2.7138 3.0834 3.0834 3.1944 3.1944 3.5893 3.5893 3.6141 3.6141 3.7523 3.7523 3.8661 3.8661 4.1298 4.1298 4.2984 4.2984 4.4749 4.4749 4.7303 4.7303 4.7893 4.7893 5.0893 5.0893 5.1460 5.1460 5.2670 5.2670 5.3792 5.3792 5.4828 5.4828 5.5467 5.5467 5.6774 5.6774 5.8550 5.8550 5.8914 5.8914 6.0604 6.0604 6.2524 6.2524 6.4787 6.4787 6.6393 6.6393 6.9050 6.9050 7.0175 7.0175 7.1251 7.1251 7.4173 7.4173 8.3226 8.3226 8.6058 8.6058 9.0525 9.0525 9.3637 9.3637 9.8920 9.8920 10.3270 10.3270 11.1546 11.1546 11.1842 11.1842 11.5515 11.5515 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 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 0.5749 0.2736 ( 9233 PWs) bands (ev): -7.5659 -7.5659 -7.2988 -7.2988 -5.8183 -5.8183 -5.7965 -5.7965 -5.5038 -5.5038 -5.4057 -5.4057 -4.2407 -4.2407 -4.1805 -4.1805 0.8278 0.8278 1.0397 1.0397 1.3054 1.3054 1.4538 1.4538 1.5505 1.5505 2.1829 2.1829 2.3120 2.3120 2.4077 2.4077 2.5112 2.5112 2.7300 2.7300 3.0910 3.0910 3.2231 3.2231 3.3888 3.3888 3.5666 3.5666 3.7066 3.7066 3.8408 3.8408 3.9611 3.9611 4.0909 4.0909 4.3956 4.3956 4.4441 4.4441 4.7313 4.7313 4.9174 4.9174 5.0600 5.0600 5.1717 5.1717 5.2392 5.2392 5.4575 5.4575 5.5954 5.5954 5.6497 5.6497 5.7090 5.7090 5.7990 5.7990 5.8694 5.8694 5.9755 5.9755 6.1930 6.1930 6.5008 6.5008 6.7958 6.7958 7.0566 7.0566 7.2288 7.2288 7.4707 7.4707 8.9245 8.9245 9.0442 9.0442 9.1884 9.1884 9.5372 9.5372 9.8501 9.8501 10.4432 10.4432 11.4251 11.4251 11.6054 11.6054 11.8953 11.8953 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 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 0.5749-0.3405 ( 9236 PWs) bands (ev): -7.4873 -7.4873 -7.3894 -7.3894 -5.7881 -5.7881 -5.7850 -5.7850 -5.5396 -5.5396 -5.4075 -5.4075 -4.4004 -4.4004 -3.9977 -3.9977 0.8598 0.8598 1.1574 1.1574 1.3251 1.3251 1.4494 1.4494 1.7686 1.7686 2.0271 2.0271 2.1338 2.1338 2.2567 2.2567 2.4733 2.4733 2.6381 2.6381 2.9205 2.9205 3.1777 3.1777 3.3622 3.3622 3.5465 3.5465 3.7085 3.7085 3.8772 3.8772 3.9270 3.9270 4.3133 4.3133 4.4666 4.4666 4.6791 4.6791 4.7453 4.7453 5.0088 5.0088 5.1153 5.1153 5.1710 5.1710 5.2456 5.2456 5.3249 5.3249 5.4571 5.4571 5.6745 5.6745 5.7435 5.7435 5.8056 5.8056 5.8508 5.8508 6.0273 6.0273 6.2055 6.2055 6.6902 6.6902 6.7721 6.7721 6.9784 6.9784 7.0591 7.0591 7.6184 7.6184 8.7096 8.7096 8.9146 8.9146 9.3085 9.3085 9.7304 9.7304 10.0763 10.0763 10.2955 10.2955 11.4679 11.4679 11.6092 11.6092 11.8716 11.8716 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 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 = 0.0000-0.8623 0.0502 ( 9244 PWs) bands (ev): -7.4200 -7.4200 -7.2888 -7.2888 -5.8795 -5.8795 -5.6877 -5.6877 -5.4190 -5.4190 -5.3352 -5.3352 -4.5665 -4.5665 -4.0315 -4.0315 0.8419 0.8419 1.0039 1.0039 1.1163 1.1163 1.3139 1.3139 1.5405 1.5405 1.6814 1.6814 1.8085 1.8085 2.1297 2.1297 2.4294 2.4294 2.8230 2.8230 3.1870 3.1870 3.2496 3.2496 3.4856 3.4856 3.6183 3.6183 3.8887 3.8887 3.9559 3.9559 3.9822 3.9822 4.1398 4.1398 4.2714 4.2714 4.3576 4.3576 4.7125 4.7125 4.9254 4.9254 5.0593 5.0593 5.2294 5.2294 5.3161 5.3161 5.4569 5.4569 5.6832 5.6832 5.7044 5.7044 5.7083 5.7083 5.8314 5.8314 5.9449 5.9449 6.2586 6.2586 6.8419 6.8419 6.9018 6.9018 6.9319 6.9319 7.0169 7.0169 7.1979 7.1979 7.3946 7.3946 8.2292 8.2292 8.7025 8.7025 9.1526 9.1526 9.3020 9.3020 10.0667 10.0667 10.2465 10.2465 11.1033 11.1033 11.3998 11.3998 11.7120 11.7120 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 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 = 0.0000-0.8623 0.3572 ( 9223 PWs) bands (ev): -7.3973 -7.3973 -7.2948 -7.2948 -5.7580 -5.7580 -5.7199 -5.7199 -5.4919 -5.4919 -5.4145 -5.4145 -4.4570 -4.4570 -4.1919 -4.1919 0.8152 0.8152 1.0882 1.0882 1.1858 1.1858 1.4146 1.4146 1.6081 1.6081 2.0202 2.0202 2.1722 2.1722 2.2609 2.2609 2.4950 2.4950 2.7406 2.7406 3.1176 3.1176 3.2045 3.2045 3.3451 3.3451 3.4424 3.4424 3.6475 3.6475 3.9888 3.9888 4.1231 4.1231 4.1615 4.1615 4.2393 4.2393 4.4501 4.4501 4.6127 4.6127 4.9102 4.9102 4.9648 4.9648 5.0896 5.0896 5.1442 5.1442 5.3918 5.3918 5.4276 5.4276 5.5390 5.5390 5.6161 5.6161 5.7494 5.7494 5.7957 5.7957 5.8753 5.8753 6.1557 6.1557 6.3663 6.3663 6.9425 6.9425 7.0552 7.0552 7.7198 7.7198 7.8750 7.8750 8.7131 8.7131 8.9515 8.9515 8.9984 8.9984 9.7924 9.7924 9.8484 9.8484 10.6342 10.6342 11.4422 11.4422 11.4960 11.4960 12.1493 12.1493 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 0.8309 0.8309 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 = 0.3333-0.0000-0.0000 ( 9254 PWs) bands (ev): -7.7766 -7.7766 -7.4953 -7.4953 -6.2345 -6.2345 -6.1047 -6.1047 -5.3718 -5.3718 -5.2800 -5.2800 -3.8558 -3.8558 -3.8426 -3.8426 0.9357 0.9357 1.0710 1.0710 1.2121 1.2121 1.3713 1.3713 1.9137 1.9137 2.0268 2.0268 2.2085 2.2085 2.5764 2.5764 2.7707 2.7707 2.9259 2.9259 3.2263 3.2263 3.3265 3.3265 3.5649 3.5649 3.6625 3.6625 3.8382 3.8382 3.9100 3.9100 4.3186 4.3186 4.3784 4.3784 4.5324 4.5324 4.6990 4.6990 5.0709 5.0709 5.1107 5.1107 5.1360 5.1360 5.2484 5.2484 5.4981 5.4981 5.5797 5.5797 5.6647 5.6647 5.7178 5.7178 5.8477 5.8477 6.0493 6.0493 6.1489 6.1489 6.2658 6.2658 6.4679 6.4679 6.5163 6.5163 6.7301 6.7301 6.7743 6.7743 7.0317 7.0317 7.3510 7.3510 8.1527 8.1527 8.8484 8.8484 9.1188 9.1188 9.2703 9.2703 9.4922 9.4922 9.7319 9.7319 11.2486 11.2486 11.3218 11.3218 11.9976 11.9977 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 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 = 0.3333-0.0000 0.3070 ( 9235 PWs) bands (ev): -7.7055 -7.7055 -7.5285 -7.5285 -6.3019 -6.3019 -6.1397 -6.1397 -5.4159 -5.4159 -5.2119 -5.2119 -3.9331 -3.9331 -3.7628 -3.7628 1.0577 1.0577 1.2021 1.2021 1.4040 1.4040 1.6433 1.6433 1.8782 1.8782 2.1411 2.1411 2.2602 2.2602 2.5047 2.5047 2.6907 2.6907 2.9326 2.9326 3.1410 3.1410 3.2809 3.2809 3.4352 3.4352 3.5511 3.5511 3.7500 3.7500 3.8845 3.8845 4.1801 4.1801 4.3350 4.3350 4.6044 4.6044 4.6846 4.6846 4.7920 4.7920 4.8715 4.8715 5.0084 5.0084 5.1406 5.1406 5.2351 5.2351 5.3952 5.3952 5.6134 5.6134 5.7373 5.7373 5.8134 5.8134 5.8961 5.8961 6.0578 6.0578 6.2757 6.2757 6.5294 6.5294 6.7244 6.7244 6.8062 6.8062 6.9343 6.9343 7.1579 7.1579 7.2711 7.2711 8.7730 8.7730 8.9063 8.9063 9.1392 9.1392 9.4828 9.4828 9.5989 9.5989 9.7526 9.7526 11.3069 11.3069 11.7300 11.7300 11.9987 11.9987 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 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 0.2874-0.0167 ( 9232 PWs) bands (ev): -7.6927 -7.6927 -7.4376 -7.4376 -6.1705 -6.1705 -6.0399 -6.0399 -5.3803 -5.3803 -5.2932 -5.2932 -3.9851 -3.9851 -3.8691 -3.8691 0.9262 0.9262 1.0444 1.0444 1.2234 1.2234 1.3795 1.3795 1.8247 1.8247 1.9833 1.9833 2.2047 2.2047 2.3959 2.3959 2.5854 2.5854 2.7786 2.7786 3.1204 3.1204 3.2410 3.2410 3.4958 3.4958 3.6846 3.6846 3.8485 3.8485 4.0520 4.0520 4.2010 4.2010 4.3883 4.3883 4.4689 4.4689 4.6968 4.6968 4.9919 4.9919 5.0771 5.0771 5.1230 5.1230 5.1832 5.1832 5.3415 5.3415 5.4686 5.4686 5.6810 5.6810 5.7135 5.7135 5.8953 5.8953 5.9861 5.9861 6.1149 6.1149 6.2321 6.2321 6.4459 6.4459 6.6613 6.6613 6.8071 6.8071 6.9852 6.9852 7.0305 7.0305 7.2889 7.2889 8.3042 8.3042 8.6622 8.6622 9.3104 9.3104 9.4451 9.4451 9.6973 9.6973 9.8624 9.8624 11.3269 11.3269 11.5867 11.5867 11.6485 11.6485 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 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 0.2874 0.2903 ( 9250 PWs) bands (ev): -7.6409 -7.6409 -7.4578 -7.4578 -6.2232 -6.2232 -6.0578 -6.0578 -5.4292 -5.4292 -5.2239 -5.2239 -3.9916 -3.9916 -3.9082 -3.9082 1.0301 1.0301 1.1640 1.1640 1.4036 1.4036 1.5907 1.5907 1.7905 1.7905 2.1129 2.1129 2.2576 2.2576 2.4534 2.4534 2.7033 2.7033 2.8579 2.8579 3.0612 3.0612 3.2431 3.2431 3.3585 3.3585 3.5123 3.5123 3.6699 3.6699 3.8718 3.8718 4.0461 4.0461 4.3131 4.3131 4.4564 4.4564 4.5676 4.5676 4.8484 4.8484 4.9718 4.9718 5.0966 5.0966 5.1409 5.1409 5.2446 5.2446 5.3882 5.3882 5.5808 5.5808 5.6694 5.6694 5.7420 5.7420 5.8725 5.8725 6.0285 6.0285 6.1789 6.1789 6.4223 6.4223 6.5537 6.5537 6.8836 6.8836 6.9496 6.9496 7.2050 7.2050 7.3114 7.3114 8.7754 8.7754 8.9646 8.9646 9.3016 9.3016 9.5348 9.5348 9.7196 9.7196 10.0168 10.0168 11.4973 11.4973 11.7109 11.7109 12.1672 12.1672 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 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 0.2874-0.3237 ( 9232 PWs) bands (ev): -7.6133 -7.6133 -7.4789 -7.4789 -6.2182 -6.2182 -6.0955 -6.0955 -5.4075 -5.4075 -5.2456 -5.2456 -4.0275 -4.0275 -3.8252 -3.8252 1.0391 1.0391 1.1806 1.1806 1.3795 1.3795 1.6878 1.6878 1.8186 1.8186 2.1134 2.1134 2.2168 2.2168 2.4106 2.4106 2.5585 2.5585 2.7582 2.7582 3.0959 3.0959 3.1924 3.1924 3.3350 3.3350 3.5862 3.5862 3.6718 3.6718 3.8722 3.8722 4.1441 4.1441 4.3207 4.3207 4.4234 4.4234 4.6329 4.6329 4.7609 4.7609 4.9042 4.9042 5.0471 5.0471 5.1440 5.1440 5.2399 5.2399 5.3769 5.3769 5.5996 5.5996 5.7108 5.7108 5.8123 5.8123 5.8711 5.8711 5.9603 5.9603 6.0471 6.0471 6.6041 6.6041 6.6543 6.6543 6.8772 6.8772 7.0925 7.0925 7.1978 7.1978 7.3992 7.3992 8.7939 8.7939 8.9419 8.9419 9.3993 9.3993 9.5553 9.5553 9.6733 9.6733 9.8711 9.8711 11.4792 11.4792 11.7877 11.7877 11.9692 11.9692 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 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 0.5749-0.0334 ( 9251 PWs) bands (ev): -7.4937 -7.4937 -7.3231 -7.3231 -6.0245 -6.0245 -5.8903 -5.8903 -5.4227 -5.4227 -5.3486 -5.3486 -4.1945 -4.1945 -3.9946 -3.9946 0.9022 0.9022 1.0172 1.0172 1.2040 1.2040 1.3717 1.3717 1.6671 1.6671 1.8137 1.8137 1.9878 1.9878 2.2194 2.2194 2.4446 2.4446 2.6357 2.6357 2.9545 2.9545 3.1883 3.1883 3.3672 3.3672 3.5794 3.5794 3.8286 3.8286 3.9340 3.9340 4.1897 4.1897 4.3394 4.3394 4.4036 4.4036 4.6546 4.6546 4.9084 4.9084 4.9746 4.9746 5.1820 5.1820 5.2389 5.2389 5.3234 5.3234 5.4556 5.4556 5.6338 5.6338 5.7146 5.7146 5.8176 5.8176 5.8922 5.8922 6.1365 6.1365 6.2482 6.2482 6.3360 6.3360 6.5483 6.5483 6.8851 6.8851 7.0149 7.0149 7.0702 7.0702 7.3351 7.3351 8.3077 8.3077 8.5443 8.5443 9.5161 9.5161 9.7662 9.7662 9.8160 9.8160 10.0288 10.0288 10.8892 10.8892 11.4391 11.4391 11.8322 11.8322 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 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 0.5749 0.2736 ( 9246 PWs) bands (ev): -7.4695 -7.4695 -7.3246 -7.3246 -6.0320 -6.0320 -5.9007 -5.9007 -5.4659 -5.4659 -5.2955 -5.2955 -4.1643 -4.1643 -4.1366 -4.1366 0.9738 0.9738 1.1208 1.1208 1.3368 1.3368 1.5368 1.5368 1.6619 1.6619 2.0013 2.0013 2.1466 2.1466 2.3761 2.3761 2.4657 2.4657 2.7545 2.7545 2.9451 2.9451 3.1187 3.1187 3.3453 3.3453 3.5767 3.5767 3.6898 3.6898 3.8647 3.8647 4.0235 4.0235 4.1645 4.1645 4.3213 4.3213 4.4567 4.4567 4.7353 4.7353 4.9231 4.9231 5.0630 5.0630 5.1237 5.1237 5.3250 5.3250 5.5038 5.5038 5.5760 5.5760 5.6254 5.6254 5.7130 5.7130 5.7835 5.7835 5.9593 5.9593 6.1374 6.1374 6.1854 6.1854 6.3179 6.3179 6.5835 6.5835 6.9917 6.9917 7.2351 7.2351 7.3393 7.3393 8.7231 8.7231 8.9003 8.9003 9.6603 9.6603 9.7563 9.7563 10.0555 10.0555 10.2555 10.2555 11.5439 11.5439 11.8183 11.8183 12.1935 12.1935 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 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 0.5749-0.3405 ( 9251 PWs) bands (ev): -7.4201 -7.4201 -7.3659 -7.3659 -6.0189 -6.0189 -5.9584 -5.9584 -5.4362 -5.4362 -5.3234 -5.3234 -4.2121 -4.2121 -4.0330 -4.0330 0.9864 0.9864 1.1076 1.1076 1.3408 1.3408 1.5447 1.5447 1.7938 1.7938 1.9902 1.9902 2.1428 2.1428 2.3196 2.3196 2.3956 2.3956 2.6483 2.6483 2.9616 2.9616 3.1241 3.1241 3.2923 3.2923 3.4497 3.4497 3.6198 3.6198 3.8735 3.8735 4.0936 4.0936 4.2635 4.2635 4.3566 4.3566 4.5768 4.5768 4.6733 4.6733 4.8058 4.8058 5.0457 5.0457 5.1856 5.1856 5.3105 5.3105 5.3755 5.3755 5.5606 5.5606 5.6714 5.6714 5.7225 5.7225 5.8015 5.8015 5.8909 5.8909 5.9700 5.9700 6.4084 6.4084 6.4853 6.4853 6.7436 6.7436 7.0089 7.0089 7.3056 7.3056 7.3875 7.3875 8.7044 8.7044 9.0266 9.0266 9.4892 9.4892 9.8680 9.8680 9.9502 9.9502 10.0912 10.0912 11.4642 11.4642 11.7400 11.7400 12.2774 12.2774 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 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 = 0.3333-0.8623 0.0502 ( 9280 PWs) bands (ev): -7.3561 -7.3561 -7.2846 -7.2846 -5.9365 -5.9365 -5.7953 -5.7953 -5.4576 -5.4576 -5.4113 -5.4113 -4.2945 -4.2945 -4.0719 -4.0719 0.9051 0.9051 0.9779 0.9779 1.1936 1.1936 1.3236 1.3236 1.5850 1.5850 1.7184 1.7184 1.9973 1.9973 2.1351 2.1351 2.3482 2.3482 2.5504 2.5504 2.8917 2.8917 3.1831 3.1831 3.3368 3.3368 3.5648 3.5648 3.7302 3.7302 3.8592 3.8592 4.1647 4.1647 4.2653 4.2653 4.4946 4.4946 4.5801 4.5801 4.9107 4.9107 5.0204 5.0204 5.1809 5.1809 5.3136 5.3136 5.3685 5.3685 5.4330 5.4330 5.7139 5.7139 5.7437 5.7437 5.7742 5.7742 5.8819 5.8819 5.9947 5.9947 6.1649 6.1649 6.3723 6.3723 6.4121 6.4121 6.9065 6.9065 6.9639 6.9639 7.0531 7.0531 7.3459 7.3459 8.2955 8.2955 8.4555 8.4555 9.6310 9.6310 9.6695 9.6695 9.9505 9.9505 9.9859 9.9859 10.7958 10.7958 11.1387 11.1387 11.9296 11.9296 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 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 = 0.3333-0.8623 0.3572 ( 9260 PWs) bands (ev): -7.3374 -7.3374 -7.2821 -7.2821 -5.8999 -5.8999 -5.8302 -5.8302 -5.4944 -5.4944 -5.3774 -5.3774 -4.3032 -4.3032 -4.1872 -4.1872 0.9432 0.9432 1.0816 1.0816 1.3088 1.3088 1.4296 1.4296 1.7354 1.7354 1.9690 1.9690 2.0817 2.0817 2.2820 2.2820 2.3955 2.3955 2.6016 2.6016 2.8750 2.8750 3.1085 3.1085 3.3512 3.3512 3.5029 3.5029 3.6309 3.6309 3.9295 3.9295 4.0890 4.0890 4.1679 4.1679 4.3457 4.3457 4.5019 4.5019 4.5773 4.5773 4.7768 4.7768 5.0265 5.0265 5.1695 5.1695 5.3538 5.3538 5.4397 5.4397 5.4923 5.4923 5.7032 5.7032 5.7486 5.7486 5.8058 5.8058 5.8997 5.8997 6.0947 6.0947 6.2781 6.2781 6.3438 6.3438 6.5632 6.5632 6.7644 6.7644 7.1038 7.1038 7.2288 7.2288 8.7314 8.7314 8.9288 8.9288 9.8460 9.8460 9.9303 9.9303 10.0373 10.0373 10.2141 10.2141 11.4112 11.4112 11.8163 11.8163 12.2105 12.2105 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 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 7.8967 ev ! total energy = -582.30024297 Ry Harris-Foulkes estimate = -582.30024297 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -139.83848256 Ry hartree contribution = 144.09024863 Ry xc contribution = -204.20972357 Ry ewald contribution = -382.34222811 Ry smearing contrib. (-TS) = -0.00005737 Ry convergence has been achieved in 13 iterations Writing output data file CuAuSe4.save init_run : 3.33s CPU 3.52s WALL ( 1 calls) electrons : 103.07s CPU 106.16s WALL ( 1 calls) Called by init_run: wfcinit : 2.41s CPU 2.47s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 86.88s CPU 88.13s WALL ( 14 calls) sum_band : 14.06s CPU 15.03s WALL ( 14 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.12s CPU 0.13s WALL ( 14 calls) newd : 1.97s CPU 2.82s WALL ( 14 calls) mix_rho : 0.10s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.21s WALL ( 580 calls) cegterg : 84.76s CPU 85.81s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.64s CPU 1.62s WALL ( 280 calls) addusdens : 1.42s CPU 2.20s WALL ( 14 calls) Called by *egterg: h_psi : 51.23s CPU 52.27s WALL ( 1073 calls) s_psi : 4.34s CPU 4.30s WALL ( 1073 calls) g_psi : 0.08s CPU 0.08s WALL ( 773 calls) cdiaghg : 21.80s CPU 21.83s WALL ( 1033 calls) cegterg:over : 3.76s CPU 3.79s WALL ( 773 calls) cegterg:upda : 2.31s CPU 2.28s WALL ( 773 calls) cegterg:last : 0.96s CPU 0.98s WALL ( 280 calls) cdiaghg:chol : 1.02s CPU 1.00s WALL ( 1033 calls) cdiaghg:inve : 0.71s CPU 0.70s WALL ( 1033 calls) cdiaghg:para : 1.50s CPU 1.44s WALL ( 2066 calls) Called by h_psi: h_psi:vloc : 42.83s CPU 43.82s WALL ( 1073 calls) h_psi:vnl : 8.27s CPU 8.30s WALL ( 1073 calls) add_vuspsi : 4.06s CPU 4.07s WALL ( 1073 calls) General routines calbec : 5.81s CPU 5.84s WALL ( 1353 calls) fft : 0.44s CPU 0.45s WALL ( 428 calls) ffts : 0.02s CPU 0.03s WALL ( 112 calls) fftw : 48.19s CPU 49.42s WALL ( 380460 calls) interpolate : 0.11s CPU 0.12s WALL ( 112 calls) Parallel routines fft_scatter : 32.80s CPU 33.49s WALL ( 381000 calls) PWSCF : 1m53.04s CPU 1m59.03s WALL This run was terminated on: 20: 7:37 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=