Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:31:39 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 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 60 16 2399 2345 342 Max 62 61 17 2404 2364 347 Sum 2209 2173 595 86435 84719 12409 bravais-lattice index = 14 lattice parameter (alat) = 9.9211 a.u. unit-cell volume = 876.6057 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.921061 celldm(2)= 1.000000 celldm(3)= 1.036571 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.036571 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.964719 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cu 11.00 63.54600 Cu( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1929438), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3858875), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1929438), wk = 0.0333333 k( 6) = ( 0.0000000 0.1924501 0.3858875), wk = 0.0333333 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1929438), wk = 0.0333333 k( 9) = ( 0.0000000 0.3849002 0.3858875), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1929438), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3858875), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1929438), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.3858875), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1929438), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3858875), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1929438), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3858875), wk = 0.0222222 k( 22) = ( 0.0000000 0.1924501 -0.1929438), wk = 0.0333333 k( 23) = ( 0.0000000 0.1924501 -0.3858875), wk = 0.0333333 k( 24) = ( 0.0000000 0.3849002 -0.1929438), wk = 0.0333333 k( 25) = ( 0.0000000 0.3849002 -0.3858875), wk = 0.0333333 k( 26) = ( -0.1666667 0.4811252 -0.1929438), wk = 0.0666667 k( 27) = ( -0.1666667 0.4811252 -0.3858875), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0333333 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0333333 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0666667 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0666667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0333333 k( 23) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0333333 k( 24) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0333333 k( 25) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0333333 k( 26) = ( -0.1666667 0.5000000 -0.2000000), wk = 0.0666667 k( 27) = ( -0.1666667 0.5000000 -0.4000000), wk = 0.0666667 Dense grid: 86435 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 84719 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 620, 64) NL pseudopotentials 0.91 Mb ( 310, 192) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2401) G-vector shells 0.01 Mb ( 1097) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.42 Mb ( 620, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.38 Mb ( 192, 2, 64) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 53.96112, renormalised to 54.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 84.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 11.7 secs total energy = -471.92359652 Ry Harris-Foulkes estimate = -472.74410088 Ry estimated scf accuracy < 1.02357596 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 4.7 total cpu time spent up to now is 20.9 secs total energy = -471.79926345 Ry Harris-Foulkes estimate = -473.20974126 Ry estimated scf accuracy < 3.68982356 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 3.1 total cpu time spent up to now is 28.5 secs total energy = -472.47860424 Ry Harris-Foulkes estimate = -472.52270422 Ry estimated scf accuracy < 0.12656163 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 2.4 total cpu time spent up to now is 35.3 secs total energy = -472.49841350 Ry Harris-Foulkes estimate = -472.50728406 Ry estimated scf accuracy < 0.02588499 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-05, avg # of iterations = 1.9 total cpu time spent up to now is 41.1 secs total energy = -472.50125997 Ry Harris-Foulkes estimate = -472.50158105 Ry estimated scf accuracy < 0.00083730 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 4.6 total cpu time spent up to now is 51.8 secs total energy = -472.50229481 Ry Harris-Foulkes estimate = -472.50247377 Ry estimated scf accuracy < 0.00073625 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 1.0 total cpu time spent up to now is 57.4 secs total energy = -472.50220362 Ry Harris-Foulkes estimate = -472.50232136 Ry estimated scf accuracy < 0.00025192 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-07, avg # of iterations = 3.0 total cpu time spent up to now is 64.8 secs total energy = -472.50232251 Ry Harris-Foulkes estimate = -472.50233062 Ry estimated scf accuracy < 0.00008741 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 1.0 total cpu time spent up to now is 70.3 secs total energy = -472.50230371 Ry Harris-Foulkes estimate = -472.50232310 Ry estimated scf accuracy < 0.00006358 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 1.7 total cpu time spent up to now is 76.1 secs total energy = -472.50230597 Ry Harris-Foulkes estimate = -472.50230783 Ry estimated scf accuracy < 0.00001221 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 3.3 total cpu time spent up to now is 83.4 secs total energy = -472.50231173 Ry Harris-Foulkes estimate = -472.50231169 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 4.1 total cpu time spent up to now is 93.8 secs total energy = -472.50231223 Ry Harris-Foulkes estimate = -472.50231186 Ry estimated scf accuracy < 0.00000069 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 3.9 total cpu time spent up to now is 102.2 secs total energy = -472.50231589 Ry Harris-Foulkes estimate = -472.50231237 Ry estimated scf accuracy < 0.00000299 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 4.8 total cpu time spent up to now is 113.1 secs total energy = -472.50232186 Ry Harris-Foulkes estimate = -472.50231804 Ry estimated scf accuracy < 0.00002897 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 4.0 total cpu time spent up to now is 122.8 secs total energy = -472.50230311 Ry Harris-Foulkes estimate = -472.50232225 Ry estimated scf accuracy < 0.00004823 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 5.3 total cpu time spent up to now is 134.6 secs total energy = -472.50231170 Ry Harris-Foulkes estimate = -472.50231174 Ry estimated scf accuracy < 0.00000015 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 3.4 total cpu time spent up to now is 141.2 secs total energy = -472.50231170 Ry Harris-Foulkes estimate = -472.50231171 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 4.3 total cpu time spent up to now is 148.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10619 PWs) bands (ev): -14.7959 -14.7959 -13.5854 -13.5854 -12.9956 -12.9956 -3.5192 -3.5192 -2.1093 -2.1093 -2.0450 -2.0450 -0.7315 -0.7315 -0.7120 -0.7120 -0.2955 -0.2955 1.4868 1.4868 1.5115 1.5115 1.6596 1.6596 1.9243 1.9243 2.6372 2.6372 2.6651 2.6651 2.7868 2.7868 3.2914 3.2914 3.2992 3.2992 3.5427 3.5427 3.5914 3.5914 3.7233 3.7233 3.8486 3.8486 3.8525 3.8525 4.1490 4.1490 4.3001 4.3001 5.4585 5.4585 5.5019 5.5019 7.1431 7.1431 8.2125 8.2125 9.4101 9.4101 9.4194 9.4194 9.5246 9.5246 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 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 0.1929 ( 10589 PWs) bands (ev): -14.7900 -14.7900 -13.5964 -13.5964 -12.9895 -12.9895 -3.5346 -3.5346 -2.1574 -2.1574 -2.0512 -2.0512 -0.6925 -0.6925 -0.6832 -0.6832 -0.2854 -0.2854 1.4357 1.4357 1.4518 1.4518 1.5138 1.5138 2.1242 2.1242 2.6402 2.6402 2.6698 2.6698 2.8189 2.8189 3.3127 3.3127 3.3208 3.3208 3.5545 3.5545 3.6027 3.6027 3.7236 3.7236 3.8504 3.8504 3.8529 3.8529 4.1597 4.1597 4.3016 4.3016 5.4850 5.4850 5.5294 5.5294 7.1991 7.1991 8.3284 8.3284 8.8279 8.8279 8.8362 8.8362 9.7435 9.7435 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 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 0.3859 ( 10596 PWs) bands (ev): -14.7803 -14.7803 -13.6138 -13.6138 -12.9799 -12.9799 -3.5606 -3.5606 -2.2282 -2.2282 -2.0608 -2.0608 -0.6349 -0.6349 -0.6262 -0.6262 -0.2684 -0.2684 1.3525 1.3525 1.3537 1.3537 1.3747 1.3747 2.3383 2.3383 2.6444 2.6444 2.6765 2.6765 2.8707 2.8707 3.3478 3.3478 3.3566 3.3566 3.5731 3.5731 3.6206 3.6206 3.7242 3.7242 3.8533 3.8533 3.8537 3.8537 4.1792 4.1792 4.3057 4.3057 5.5295 5.5295 5.5757 5.5757 7.4710 7.4710 8.2434 8.2434 8.2897 8.2897 8.3103 8.3103 10.3636 10.3636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 10599 PWs) bands (ev): -14.7870 -14.7870 -13.5583 -13.5583 -13.0336 -13.0336 -3.5398 -3.5398 -2.1487 -2.1487 -2.0964 -2.0964 -0.6450 -0.6450 -0.5735 -0.5735 -0.2091 -0.2091 1.1993 1.1993 1.3355 1.3355 1.4769 1.4769 2.0822 2.0822 2.7105 2.7105 2.7615 2.7615 2.8601 2.8601 3.3426 3.3426 3.3584 3.3584 3.5705 3.5705 3.6528 3.6528 3.7454 3.7454 3.8248 3.8248 3.8558 3.8558 4.2147 4.2147 4.2584 4.2584 5.1644 5.1644 5.3702 5.3702 7.3121 7.3121 8.1555 8.1555 8.6594 8.6594 9.6972 9.6972 10.4146 10.4146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1929 ( 10592 PWs) bands (ev): -14.7823 -14.7823 -13.5656 -13.5656 -13.0297 -13.0297 -3.5510 -3.5510 -2.1826 -2.1826 -2.0857 -2.0857 -0.6720 -0.6720 -0.5710 -0.5710 -0.2176 -0.2176 1.1621 1.1621 1.3493 1.3493 1.4541 1.4541 2.2070 2.2070 2.7185 2.7185 2.7749 2.7749 2.8855 2.8855 3.3479 3.3479 3.3713 3.3713 3.5706 3.5706 3.6460 3.6460 3.7396 3.7396 3.8234 3.8234 3.8551 3.8551 4.2072 4.2072 4.2561 4.2561 5.1618 5.1618 5.3750 5.3750 7.4022 7.4022 8.3540 8.3540 8.6232 8.6232 8.9969 8.9969 10.3791 10.3791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3859 ( 10575 PWs) bands (ev): -14.7745 -14.7745 -13.5785 -13.5785 -13.0225 -13.0225 -3.5730 -3.5730 -2.2412 -2.2412 -2.0812 -2.0812 -0.6293 -0.6293 -0.5837 -0.5837 -0.2274 -0.2274 1.1932 1.1932 1.2797 1.2797 1.3406 1.3406 2.3974 2.3974 2.7309 2.7309 2.7763 2.7763 2.9283 2.9283 3.3691 3.3691 3.3963 3.3963 3.5793 3.5793 3.6426 3.6426 3.7346 3.7346 3.8229 3.8229 3.8558 3.8558 4.1928 4.1928 4.2529 4.2529 5.1925 5.1925 5.3880 5.3880 7.7409 7.7409 8.2871 8.2871 8.4149 8.4149 8.6089 8.6089 10.5834 10.5834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 10590 PWs) bands (ev): -14.7693 -14.7693 -13.4830 -13.4830 -13.1302 -13.1302 -3.5761 -3.5761 -2.2159 -2.2159 -2.1620 -2.1620 -0.4625 -0.4625 -0.3131 -0.3131 -0.0553 -0.0553 0.7720 0.7720 1.0259 1.0259 1.1395 1.1395 2.4243 2.4243 2.8385 2.8385 2.9908 2.9908 3.0272 3.0272 3.3968 3.3968 3.4312 3.4312 3.5517 3.5517 3.6081 3.6081 3.7392 3.7392 3.8330 3.8330 3.9066 3.9066 4.1126 4.1126 4.3149 4.3149 4.6927 4.6927 5.1830 5.1830 7.4435 7.4435 7.9265 7.9265 8.5794 8.5794 10.3156 10.3156 10.3883 10.3883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1929 ( 10587 PWs) bands (ev): -14.7670 -14.7670 -13.4820 -13.4820 -13.1321 -13.1321 -3.5827 -3.5827 -2.2274 -2.2274 -2.1477 -2.1477 -0.5388 -0.5388 -0.4055 -0.4055 -0.0981 -0.0981 0.8498 0.8498 1.0906 1.0906 1.2054 1.2054 2.4436 2.4436 2.9235 2.9235 3.0092 3.0092 3.0428 3.0428 3.3823 3.3823 3.4306 3.4306 3.5477 3.5477 3.5926 3.5926 3.7317 3.7317 3.8080 3.8080 3.8716 3.8716 4.1073 4.1073 4.2642 4.2642 4.7103 4.7103 5.1547 5.1547 7.7404 7.7404 8.1242 8.1242 8.4885 8.4885 9.6222 9.6222 10.5503 10.5503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3859 ( 10603 PWs) bands (ev): -14.7626 -14.7626 -13.4859 -13.4859 -13.1297 -13.1297 -3.6025 -3.6025 -2.2851 -2.2851 -2.1325 -2.1325 -0.5634 -0.5634 -0.4255 -0.4255 -0.1104 -0.1104 0.8972 0.8972 1.0898 1.0898 1.1875 1.1875 2.4877 2.4877 2.9742 2.9742 3.0142 3.0142 3.0739 3.0739 3.3902 3.3902 3.4455 3.4455 3.5512 3.5512 3.5944 3.5944 3.7282 3.7282 3.7792 3.7792 3.8598 3.8598 4.0986 4.0986 4.2257 4.2257 4.7379 4.7379 5.1316 5.1316 8.0118 8.0118 8.4154 8.4154 8.6688 8.6688 9.3413 9.3413 10.2985 10.2985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10578 PWs) bands (ev): -14.7606 -14.7606 -13.4194 -13.4194 -13.2045 -13.2045 -3.5920 -3.5920 -2.2405 -2.2405 -2.1858 -2.1858 -0.3493 -0.3493 -0.1165 -0.1165 -0.0959 -0.0959 0.6663 0.6663 0.8626 0.8626 0.9453 0.9453 2.6077 2.6077 3.0795 3.0795 3.1143 3.1143 3.2591 3.2591 3.2726 3.2726 3.3633 3.3633 3.4855 3.4855 3.5867 3.5867 3.6352 3.6352 3.8117 3.8117 3.8656 3.8656 4.0936 4.0936 4.2184 4.2184 4.6736 4.6736 5.1040 5.1040 7.2621 7.2621 8.2080 8.2080 8.4806 8.4806 10.1399 10.1399 10.7168 10.7168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1929 ( 10594 PWs) bands (ev): -14.7590 -14.7590 -13.4167 -13.4167 -13.2069 -13.2069 -3.6031 -3.6031 -2.2702 -2.2702 -2.1852 -2.1852 -0.4055 -0.4055 -0.1737 -0.1737 -0.0212 -0.0212 0.6357 0.6357 0.9029 0.9029 0.9882 0.9882 2.5821 2.5821 3.0937 3.0937 3.1749 3.1749 3.2512 3.2512 3.2975 3.2975 3.3661 3.3661 3.4952 3.4952 3.5786 3.5786 3.6274 3.6274 3.7721 3.7721 3.8483 3.8483 4.0912 4.0912 4.2095 4.2095 4.6706 4.6706 5.0778 5.0778 7.5704 7.5704 8.3787 8.3787 8.4389 8.4389 10.0997 10.0997 10.1219 10.1219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3859 ( 10606 PWs) bands (ev): -14.7564 -14.7564 -13.4120 -13.4120 -13.2108 -13.2108 -3.6225 -3.6225 -2.3291 -2.3291 -2.1650 -2.1650 -0.4926 -0.4926 -0.2303 -0.2303 0.0751 0.0751 0.5786 0.5786 0.9616 0.9616 1.0498 1.0498 2.5381 2.5381 3.1000 3.1000 3.2219 3.2219 3.2889 3.2889 3.3176 3.3176 3.4095 3.4095 3.5235 3.5235 3.5572 3.5572 3.6074 3.6074 3.6984 3.6984 3.8418 3.8418 4.0881 4.0881 4.1962 4.1962 4.6685 4.6685 5.0359 5.0359 8.1804 8.1804 8.3292 8.3292 8.9314 8.9314 9.6666 9.6666 9.7829 9.7829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 10566 PWs) bands (ev): -14.7737 -14.7737 -13.5053 -13.5053 -13.1026 -13.1026 -3.5670 -3.5670 -2.2029 -2.2029 -2.1418 -2.1418 -0.5524 -0.5524 -0.3501 -0.3501 -0.0915 -0.0915 0.8883 0.8883 1.0451 1.0451 1.2730 1.2730 2.3287 2.3287 2.8146 2.8146 2.9100 2.9100 2.9785 2.9785 3.3922 3.3922 3.4206 3.4206 3.5528 3.5528 3.6286 3.6286 3.7631 3.7631 3.8222 3.8222 3.9032 3.9032 4.1403 4.1403 4.3639 4.3639 4.8460 4.8460 5.0768 5.0768 7.5567 7.5567 8.1849 8.1849 8.2436 8.2436 10.0226 10.0226 10.6268 10.6268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1929 ( 10580 PWs) bands (ev): -14.7706 -14.7706 -13.5090 -13.5090 -13.1005 -13.1005 -3.5779 -3.5779 -2.2265 -2.2265 -2.1456 -2.1456 -0.5381 -0.5381 -0.4029 -0.4029 -0.1100 -0.1100 0.9409 0.9409 1.0639 1.0639 1.2331 1.2331 2.3956 2.3956 2.8119 2.8119 2.9324 2.9324 2.9971 2.9971 3.3936 3.3936 3.4327 3.4327 3.5563 3.5563 3.6256 3.6256 3.7612 3.7612 3.8156 3.8156 3.8878 3.8878 4.1361 4.1361 4.3309 4.3309 4.8562 4.8562 5.0800 5.0800 7.6530 7.6530 8.1740 8.1740 8.5571 8.5571 9.5459 9.5459 10.2545 10.2545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3859 ( 10581 PWs) bands (ev): -14.7655 -14.7655 -13.5148 -13.5148 -13.0971 -13.0971 -3.5967 -3.5967 -2.2759 -2.2759 -2.1343 -2.1343 -0.5204 -0.5204 -0.4767 -0.4767 -0.1331 -0.1331 1.0160 1.0160 1.0636 1.0636 1.1923 1.1923 2.4963 2.4963 2.7989 2.7989 2.9816 2.9816 3.0293 3.0293 3.3933 3.3933 3.4481 3.4481 3.5642 3.5642 3.6195 3.6195 3.7562 3.7562 3.8002 3.8002 3.8683 3.8683 4.1289 4.1289 4.2788 4.2788 4.8686 4.8686 5.0936 5.0936 8.0203 8.0203 8.3129 8.3129 8.6501 8.6501 9.1595 9.1595 10.2409 10.2409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 10596 PWs) bands (ev): -14.7609 -14.7609 -13.4161 -13.4161 -13.2078 -13.2078 -3.5896 -3.5896 -2.2306 -2.2306 -2.1806 -2.1806 -0.4317 -0.4317 -0.1498 -0.1498 -0.0681 -0.0681 0.7166 0.7166 0.8341 0.8341 1.0112 1.0112 2.6438 2.6438 2.9514 2.9514 3.1249 3.1249 3.2010 3.2010 3.3223 3.3223 3.4134 3.4134 3.5055 3.5055 3.5648 3.5648 3.6674 3.6674 3.8089 3.8089 3.9491 3.9491 4.1313 4.1313 4.2901 4.2901 4.6414 4.6414 4.8351 4.8351 7.6014 7.6014 8.1657 8.1657 8.4363 8.4363 9.7763 9.7763 10.2699 10.2699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1929 ( 10598 PWs) bands (ev): -14.7592 -14.7592 -13.4137 -13.4137 -13.2098 -13.2098 -3.6008 -3.6008 -2.2560 -2.2560 -2.1886 -2.1886 -0.4466 -0.4466 -0.1975 -0.1975 -0.0459 -0.0459 0.7526 0.7526 0.8287 0.8287 1.0356 1.0356 2.6198 2.6198 2.9913 2.9913 3.1349 3.1349 3.2298 3.2298 3.3208 3.3208 3.4127 3.4127 3.5136 3.5136 3.5676 3.5676 3.6677 3.6677 3.7889 3.7889 3.9037 3.9037 4.1266 4.1266 4.2652 4.2652 4.6554 4.6554 4.8389 4.8389 7.8977 7.8977 8.3221 8.3221 8.4401 8.4401 9.6305 9.6305 10.1632 10.1632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3859 ( 10598 PWs) bands (ev): -14.7564 -14.7564 -13.4130 -13.4130 -13.2099 -13.2099 -3.6227 -3.6227 -2.3201 -2.3201 -2.1884 -2.1884 -0.4211 -0.4211 -0.2196 -0.2196 -0.0172 -0.0172 0.7306 0.7306 0.8685 0.8685 1.0026 1.0026 2.6005 2.6005 2.9700 2.9700 3.1433 3.1433 3.2719 3.2719 3.3212 3.3212 3.4455 3.4455 3.5261 3.5261 3.5889 3.5889 3.6637 3.6637 3.7590 3.7590 3.8834 3.8834 4.1190 4.1190 4.2458 4.2458 4.6554 4.6554 4.8501 4.8501 8.2683 8.2683 8.5266 8.5266 8.8888 8.8888 9.3912 9.3912 10.1436 10.1436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 10602 PWs) bands (ev): -14.7568 -14.7568 -13.3145 -13.3145 -13.3145 -13.3145 -3.5939 -3.5939 -2.2185 -2.2185 -2.1956 -2.1956 -0.4410 -0.4410 -0.1169 -0.1169 -0.0928 -0.0928 0.7476 0.7476 0.8506 0.8506 0.8734 0.8734 2.8834 2.8834 2.9187 2.9187 3.1239 3.1239 3.2427 3.2427 3.3192 3.3192 3.4177 3.4177 3.5263 3.5263 3.5960 3.5960 3.6357 3.6357 3.8382 3.8382 4.0213 4.0213 4.1133 4.1133 4.1809 4.1809 4.5673 4.5673 4.6219 4.6219 7.8059 7.8059 8.3734 8.3734 8.4084 8.4084 9.5850 9.5850 9.6034 9.6034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1929 ( 10632 PWs) bands (ev): -14.7554 -14.7554 -13.3141 -13.3141 -13.3140 -13.3140 -3.6089 -3.6089 -2.2527 -2.2527 -2.2235 -2.2235 -0.3699 -0.3699 -0.0950 -0.0950 -0.0569 -0.0569 0.7083 0.7083 0.8229 0.8229 0.8379 0.8379 2.8557 2.8557 2.8963 2.8963 3.0897 3.0897 3.2504 3.2504 3.3231 3.3231 3.4790 3.4790 3.5504 3.5504 3.5990 3.5990 3.6507 3.6507 3.8027 3.8027 3.9824 3.9824 4.1465 4.1465 4.1879 4.1879 4.5687 4.5687 4.6238 4.6238 8.0518 8.0518 8.5108 8.5108 8.5393 8.5393 9.5655 9.5655 9.5951 9.5951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3859 ( 10590 PWs) bands (ev): -14.7531 -14.7531 -13.3133 -13.3133 -13.3132 -13.3132 -3.6341 -3.6341 -2.3346 -2.3346 -2.2316 -2.2316 -0.2625 -0.2625 -0.0503 -0.0503 0.0093 0.0093 0.6371 0.6371 0.7724 0.7724 0.7766 0.7766 2.8111 2.8111 2.8601 2.8601 3.0577 3.0577 3.2634 3.2634 3.3305 3.3305 3.5171 3.5171 3.5936 3.5936 3.6023 3.6023 3.6876 3.6876 3.7456 3.7456 3.9267 3.9267 4.1462 4.1462 4.2721 4.2721 4.5682 4.5682 4.6253 4.6253 8.6210 8.6210 8.6842 8.6842 8.6942 8.6942 9.7144 9.7144 9.7755 9.7755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1929 ( 10592 PWs) bands (ev): -14.7821 -14.7821 -13.5668 -13.5668 -13.0285 -13.0285 -3.5536 -3.5536 -2.1890 -2.1890 -2.1005 -2.1005 -0.6080 -0.6080 -0.5698 -0.5698 -0.2080 -0.2080 1.2211 1.2211 1.2539 1.2539 1.4038 1.4038 2.2141 2.2141 2.7126 2.7126 2.7562 2.7562 2.8873 2.8873 3.3601 3.3601 3.3746 3.3746 3.5800 3.5800 3.6538 3.6538 3.7442 3.7442 3.8251 3.8251 3.8570 3.8570 4.2074 4.2074 4.2566 4.2566 5.1923 5.1923 5.3821 5.3821 7.3699 7.3699 8.1078 8.1078 8.6971 8.6971 9.3090 9.3090 10.2591 10.2591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3859 ( 10575 PWs) bands (ev): -14.7744 -14.7744 -13.5793 -13.5793 -13.0218 -13.0218 -3.5746 -3.5746 -2.2457 -2.2457 -2.0893 -2.0893 -0.6054 -0.6054 -0.5689 -0.5689 -0.2174 -0.2174 1.2094 1.2094 1.2213 1.2213 1.3328 1.3328 2.4006 2.4006 2.7204 2.7204 2.7639 2.7639 2.9298 2.9298 3.3783 3.3783 3.3974 3.3974 3.5839 3.5839 3.6491 3.6491 3.7374 3.7374 3.8237 3.8237 3.8570 3.8570 4.1931 4.1931 4.2529 4.2529 5.2110 5.2110 5.3917 5.3917 7.7155 7.7155 8.1411 8.1411 8.4551 8.4551 8.7476 8.7476 10.3998 10.3998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1929 ( 10587 PWs) bands (ev): -14.7664 -14.7664 -13.4875 -13.4875 -13.1267 -13.1267 -3.5903 -3.5903 -2.2566 -2.2566 -2.1706 -2.1706 -0.4371 -0.4371 -0.2859 -0.2859 -0.0355 -0.0355 0.7772 0.7772 0.9824 0.9824 1.0871 1.0871 2.4732 2.4732 2.8277 2.8277 2.9814 2.9814 3.0448 3.0448 3.4134 3.4134 3.4480 3.4480 3.5536 3.5536 3.6165 3.6165 3.7406 3.7406 3.8363 3.8363 3.9041 3.9041 4.1080 4.1080 4.2978 4.2978 4.7090 4.7090 5.1783 5.1783 7.4704 7.4704 8.0748 8.0748 8.8900 8.8900 9.8132 9.8132 9.9493 9.9493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3859 ( 10603 PWs) bands (ev): -14.7623 -14.7623 -13.4893 -13.4893 -13.1263 -13.1263 -3.6071 -3.6071 -2.3007 -2.3007 -2.1490 -2.1490 -0.5005 -0.5005 -0.3620 -0.3620 -0.0737 -0.0737 0.8634 0.8634 1.0250 1.0250 1.1175 1.1175 2.5099 2.5099 2.8964 2.8964 2.9912 2.9912 3.0757 3.0757 3.4164 3.4164 3.4560 3.4560 3.5508 3.5508 3.6148 3.6148 3.7349 3.7349 3.8129 3.8129 3.8694 3.8694 4.0998 4.0998 4.2388 4.2388 4.7371 4.7371 5.1462 5.1462 7.9958 7.9958 8.1994 8.1994 8.9813 8.9813 9.4815 9.4815 9.6399 9.6399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1929 ( 10598 PWs) bands (ev): -14.7590 -14.7590 -13.4168 -13.4168 -13.2066 -13.2066 -3.6033 -3.6033 -2.2665 -2.2665 -2.1944 -2.1944 -0.4062 -0.4062 -0.1635 -0.1635 -0.0026 -0.0026 0.6584 0.6584 0.8674 0.8674 0.9702 0.9702 2.6455 2.6455 2.9167 2.9167 3.1291 3.1291 3.2306 3.2306 3.3300 3.3300 3.4396 3.4396 3.5109 3.5109 3.5776 3.5776 3.6639 3.6639 3.7985 3.7985 3.9411 3.9411 4.1264 4.1264 4.2755 4.2755 4.6320 4.6320 4.8461 4.8461 7.7788 7.7788 8.2792 8.2792 8.6748 8.6748 9.6510 9.6510 9.9535 9.9535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.3859 ( 10598 PWs) bands (ev): -14.7562 -14.7562 -13.4150 -13.4150 -13.2079 -13.2079 -3.6243 -3.6243 -2.3261 -2.3261 -2.1915 -2.1915 -0.4102 -0.4102 -0.1921 -0.1921 0.0245 0.0245 0.6692 0.6692 0.8684 0.8684 0.9818 0.9818 2.6158 2.6158 2.9292 2.9292 3.1386 3.1386 3.2648 3.2648 3.3328 3.3328 3.4567 3.4567 3.5256 3.5256 3.5937 3.5937 3.6594 3.6594 3.7719 3.7719 3.9017 3.9017 4.1188 4.1188 4.2513 4.2513 4.6419 4.6419 4.8563 4.8563 8.3345 8.3345 8.3701 8.3701 9.0455 9.0455 9.4863 9.4863 9.7550 9.7550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9502 ev ! total energy = -472.50231171 Ry Harris-Foulkes estimate = -472.50231171 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -315.39049027 Ry hartree contribution = 210.35194281 Ry xc contribution = -154.94006505 Ry ewald contribution = -212.52369920 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file CsCu3O2.save init_run : 2.78s CPU 2.97s WALL ( 1 calls) electrons : 141.32s CPU 143.90s WALL ( 1 calls) Called by init_run: wfcinit : 2.26s CPU 2.36s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 121.91s CPU 124.19s WALL ( 18 calls) sum_band : 16.45s CPU 16.63s WALL ( 18 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 19 calls) v_h : 0.00s CPU 0.01s WALL ( 19 calls) v_xc : 0.09s CPU 0.09s WALL ( 19 calls) newd : 2.83s CPU 2.85s WALL ( 19 calls) mix_rho : 0.11s CPU 0.12s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.66s WALL ( 999 calls) cegterg : 112.24s CPU 113.25s WALL ( 486 calls) Called by sum_band: sum_band:bec : 1.79s CPU 1.81s WALL ( 486 calls) addusdens : 0.71s CPU 0.72s WALL ( 18 calls) Called by *egterg: h_psi : 76.16s CPU 76.92s WALL ( 2171 calls) s_psi : 6.16s CPU 6.14s WALL ( 2171 calls) g_psi : 0.25s CPU 0.23s WALL ( 1658 calls) cdiaghg : 16.61s CPU 16.81s WALL ( 2144 calls) cegterg:over : 4.76s CPU 4.78s WALL ( 1658 calls) cegterg:upda : 4.26s CPU 4.34s WALL ( 1658 calls) cegterg:last : 1.82s CPU 1.81s WALL ( 543 calls) cdiaghg:chol : 1.03s CPU 1.00s WALL ( 2144 calls) cdiaghg:inve : 0.58s CPU 0.63s WALL ( 2144 calls) cdiaghg:para : 1.12s CPU 1.09s WALL ( 4288 calls) Called by h_psi: h_psi:vloc : 64.67s CPU 65.44s WALL ( 2171 calls) h_psi:vnl : 11.20s CPU 11.20s WALL ( 2171 calls) add_vuspsi : 6.20s CPU 6.22s WALL ( 2171 calls) General routines calbec : 6.66s CPU 6.63s WALL ( 2657 calls) fft : 0.19s CPU 0.20s WALL ( 573 calls) ffts : 0.05s CPU 0.05s WALL ( 148 calls) fftw : 71.77s CPU 72.58s WALL ( 429356 calls) interpolate : 0.11s CPU 0.10s WALL ( 148 calls) Parallel routines fft_scatter : 23.52s CPU 23.34s WALL ( 430077 calls) PWSCF : 2m28.23s CPU 2m32.86s WALL This run was terminated on: 17:34:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=