Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:32:54 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 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 71 71 19 2861 2861 403 Max 72 72 20 2867 2867 408 Sum 5113 5113 1399 206253 206253 29197 bravais-lattice index = 14 lattice parameter (alat) = 14.3667 a.u. unit-cell volume = 2134.0865 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 14.366719 celldm(2)= 1.000000 celldm(3)= 0.737911 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.220915 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.220915 0.975293 0.000000 ) a(3) = ( 0.000000 0.000000 0.737911 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.226511 -0.000000 ) b(2) = ( 0.000000 1.025333 -0.000000 ) b(3) = ( 0.000000 0.000000 1.355177 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 Cl 7.00 35.45300 Cl( 1.00) Cu 11.00 63.54600 Cu( 1.00) Cs 9.00 132.90550 Cs( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3689556 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3689556 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3387941), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6775883), wk = 0.0277778 k( 4) = ( 0.0000000 0.3417776 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3417776 0.3387941), wk = 0.1111111 k( 6) = ( 0.0000000 0.3417776 -0.6775883), wk = 0.0555556 k( 7) = ( 0.3333333 0.0755037 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0755037 0.3387941), wk = 0.1111111 k( 9) = ( 0.3333333 0.0755037 -0.6775883), wk = 0.0555556 k( 10) = ( 0.3333333 0.4172813 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.4172813 0.3387941), wk = 0.1111111 k( 12) = ( 0.3333333 0.4172813 -0.6775883), wk = 0.0555556 k( 13) = ( 0.3333333 -0.2662738 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.2662738 0.3387941), wk = 0.1111111 k( 15) = ( 0.3333333 -0.2662738 -0.6775883), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 10) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 13) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 15) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 206253 G-vectors FFT dimensions: ( 81, 81, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.39 Mb ( 736, 124) NL pseudopotentials 2.61 Mb ( 368, 464) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2865) G-vector shells 0.01 Mb ( 1416) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.57 Mb ( 736, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.76 Mb ( 464, 2, 124) Arrays for rho mixing 0.80 Mb ( 6561, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 103.92266, renormalised to 104.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 128.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 6.0 total cpu time spent up to now is 41.3 secs total energy = -778.15843608 Ry Harris-Foulkes estimate = -778.35378067 Ry estimated scf accuracy < 0.28749273 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 4.5 total cpu time spent up to now is 58.5 secs total energy = -778.17904359 Ry Harris-Foulkes estimate = -778.29483810 Ry estimated scf accuracy < 0.20720794 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 3.1 total cpu time spent up to now is 72.3 secs total energy = -778.22969585 Ry Harris-Foulkes estimate = -778.28020314 Ry estimated scf accuracy < 0.14161139 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 2.0 total cpu time spent up to now is 84.3 secs total energy = -778.25183213 Ry Harris-Foulkes estimate = -778.25210036 Ry estimated scf accuracy < 0.00121862 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 5.7 total cpu time spent up to now is 104.8 secs total energy = -778.25243143 Ry Harris-Foulkes estimate = -778.25255961 Ry estimated scf accuracy < 0.00029982 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-07, avg # of iterations = 2.1 total cpu time spent up to now is 118.7 secs total energy = -778.25252060 Ry Harris-Foulkes estimate = -778.25253930 Ry estimated scf accuracy < 0.00005464 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 131.8 secs total energy = -778.25253365 Ry Harris-Foulkes estimate = -778.25253373 Ry estimated scf accuracy < 0.00000087 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-10, avg # of iterations = 4.1 total cpu time spent up to now is 150.2 secs total energy = -778.25253430 Ry Harris-Foulkes estimate = -778.25253430 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-11, avg # of iterations = 2.0 total cpu time spent up to now is 163.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25853 PWs) bands (ev): -15.0459 -15.0459 -15.0279 -15.0279 -10.9258 -10.9258 -10.7922 -10.7922 -10.5521 -10.5521 -10.5515 -10.5515 -10.3911 -10.3911 -10.3606 -10.3606 -3.8721 -3.8721 -3.7978 -3.7978 -2.5389 -2.5389 -2.4841 -2.4841 -2.3812 -2.3812 -2.3580 -2.3580 -0.8108 -0.8108 -0.6096 -0.6096 -0.2135 -0.2135 -0.0124 -0.0124 0.2629 0.2629 0.4256 0.4256 0.5798 0.5798 0.6898 0.6898 0.8269 0.8269 0.8635 0.8635 0.8796 0.8796 1.0111 1.0111 1.0135 1.0135 1.0867 1.0867 1.1563 1.1563 1.1805 1.1805 1.6543 1.6543 1.6634 1.6634 3.2568 3.2568 3.4943 3.4943 3.7046 3.7046 3.7245 3.7245 3.8779 3.8779 3.9513 3.9513 4.0370 4.0370 4.0891 4.0891 4.1379 4.1379 4.2783 4.2783 4.3260 4.3260 4.5301 4.5301 4.5622 4.5622 4.6426 4.6426 4.6683 4.6683 4.7172 4.7172 4.7480 4.7480 4.8745 4.8745 4.9866 4.9866 5.0646 5.0646 6.9286 6.9286 8.6632 8.6632 8.9346 8.9346 9.2114 9.2114 9.4483 9.4483 9.7656 9.7656 9.8032 9.8032 9.8060 9.8060 9.8608 9.8608 10.2025 10.2025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3388 ( 25794 PWs) bands (ev): -15.0400 -15.0400 -15.0273 -15.0273 -10.8769 -10.8769 -10.7546 -10.7546 -10.6071 -10.6071 -10.5840 -10.5840 -10.3891 -10.3891 -10.3746 -10.3746 -3.8720 -3.8720 -3.8254 -3.8254 -2.5373 -2.5373 -2.5018 -2.5018 -2.4319 -2.4319 -2.4099 -2.4099 -0.5903 -0.5903 -0.5803 -0.5803 -0.4556 -0.4556 -0.0829 -0.0829 0.4486 0.4486 0.4827 0.4827 0.5693 0.5693 0.6296 0.6296 0.8038 0.8038 0.8300 0.8300 0.9287 0.9287 0.9733 0.9733 1.0226 1.0226 1.1357 1.1357 1.2133 1.2133 1.2822 1.2822 1.4917 1.4917 1.5499 1.5499 3.3626 3.3626 3.5521 3.5521 3.7020 3.7020 3.8058 3.8058 3.8294 3.8294 3.9263 3.9263 3.9558 3.9558 4.0628 4.0628 4.1318 4.1318 4.2501 4.2501 4.3207 4.3207 4.4861 4.4861 4.6208 4.6208 4.6288 4.6288 4.7485 4.7485 4.7720 4.7720 4.8420 4.8420 4.9186 4.9186 4.9681 4.9681 5.0093 5.0093 7.5265 7.5265 8.5227 8.5227 8.9916 8.9916 9.1697 9.1697 9.3281 9.3281 9.7011 9.7011 9.7073 9.7073 9.7943 9.7943 10.3623 10.3623 10.5872 10.5872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6776 ( 25818 PWs) bands (ev): -15.0305 -15.0305 -15.0305 -15.0305 -10.7477 -10.7477 -10.7477 -10.7477 -10.6668 -10.6668 -10.6668 -10.6668 -10.3851 -10.3851 -10.3851 -10.3851 -3.8627 -3.8627 -3.8627 -3.8627 -2.5427 -2.5427 -2.5427 -2.5427 -2.4547 -2.4547 -2.4547 -2.4547 -0.4470 -0.4470 -0.4470 -0.4470 -0.3731 -0.3731 -0.3731 -0.3731 0.4319 0.4319 0.4319 0.4319 0.5957 0.5957 0.5957 0.5957 0.7916 0.7916 0.7916 0.7916 1.0185 1.0185 1.0185 1.0185 1.1162 1.1162 1.1162 1.1162 1.3381 1.3381 1.3381 1.3381 1.3634 1.3634 1.3634 1.3634 3.5773 3.5773 3.5773 3.5773 3.7186 3.7186 3.7186 3.7186 3.8133 3.8133 3.8133 3.8133 3.9591 3.9591 3.9591 3.9591 4.2698 4.2698 4.2698 4.2698 4.3419 4.3419 4.3419 4.3419 4.6594 4.6594 4.6594 4.6594 4.8050 4.8050 4.8050 4.8050 4.9260 4.9260 4.9260 4.9260 5.0114 5.0114 5.0114 5.0114 8.2724 8.2724 8.2724 8.2724 9.0045 9.0045 9.0045 9.0045 9.3664 9.3664 9.3664 9.3664 9.9979 9.9979 9.9979 9.9979 10.7588 10.7588 10.7588 10.7588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3418-0.0000 ( 25780 PWs) bands (ev): -15.0424 -15.0424 -15.0304 -15.0304 -10.9132 -10.9132 -10.8102 -10.8102 -10.5567 -10.5567 -10.5423 -10.5423 -10.4007 -10.4007 -10.3585 -10.3585 -3.8509 -3.8509 -3.7977 -3.7977 -2.4965 -2.4965 -2.4385 -2.4385 -2.3879 -2.3879 -2.3537 -2.3537 -0.7082 -0.7082 -0.5667 -0.5667 -0.3560 -0.3560 0.0631 0.0631 0.2747 0.2747 0.5033 0.5033 0.6045 0.6045 0.7053 0.7053 0.7204 0.7204 0.8248 0.8248 0.8617 0.8617 0.9023 0.9023 0.9778 0.9778 1.0041 1.0041 1.0709 1.0709 1.1491 1.1491 1.5303 1.5303 1.7354 1.7354 3.2712 3.2712 3.5081 3.5081 3.7160 3.7160 3.7400 3.7400 3.8807 3.8807 3.9475 3.9475 4.0353 4.0353 4.0891 4.0891 4.1389 4.1389 4.2679 4.2679 4.3260 4.3260 4.4912 4.4912 4.5403 4.5403 4.6293 4.6293 4.6723 4.6723 4.7450 4.7450 4.7897 4.7897 4.8007 4.8007 4.9233 4.9233 5.0332 5.0332 7.4961 7.4961 8.8534 8.8534 9.1162 9.1162 9.3789 9.3789 9.4700 9.4700 9.6414 9.6414 9.7552 9.7552 9.9849 9.9849 10.3896 10.3896 10.4188 10.4189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3418 0.3388 ( 25788 PWs) bands (ev): -15.0375 -15.0375 -15.0290 -15.0290 -10.8576 -10.8576 -10.7755 -10.7755 -10.6032 -10.6032 -10.5796 -10.5796 -10.4005 -10.4005 -10.3794 -10.3794 -3.8547 -3.8547 -3.8190 -3.8190 -2.5003 -2.5003 -2.4677 -2.4677 -2.4288 -2.4288 -2.3921 -2.3921 -0.5563 -0.5563 -0.5235 -0.5235 -0.3592 -0.3592 -0.1428 -0.1428 0.4253 0.4253 0.4791 0.4791 0.5252 0.5252 0.6194 0.6194 0.7522 0.7522 0.7874 0.7874 0.8871 0.8871 0.9477 0.9477 0.9563 0.9563 1.0584 1.0584 1.1481 1.1481 1.2788 1.2788 1.4206 1.4206 1.5910 1.5910 3.3755 3.3755 3.5644 3.5644 3.7116 3.7116 3.8051 3.8051 3.8380 3.8380 3.9229 3.9229 3.9600 3.9600 4.0623 4.0623 4.1184 4.1184 4.2846 4.2846 4.3409 4.3409 4.4662 4.4662 4.5923 4.5923 4.6342 4.6342 4.7174 4.7174 4.7638 4.7638 4.8293 4.8293 4.8723 4.8723 4.9532 4.9532 5.0325 5.0325 7.8369 7.8369 8.8309 8.8309 9.1029 9.1029 9.2817 9.2817 9.5558 9.5558 9.7346 9.7346 9.9800 9.9800 10.0842 10.0842 10.2531 10.2531 10.4327 10.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3418-0.6776 ( 25806 PWs) bands (ev): -15.0301 -15.0301 -15.0301 -15.0301 -10.7267 -10.7267 -10.7267 -10.7267 -10.6809 -10.6809 -10.6809 -10.6809 -10.3974 -10.3974 -10.3974 -10.3974 -3.8513 -3.8513 -3.8472 -3.8472 -2.5017 -2.5017 -2.5014 -2.5014 -2.4520 -2.4520 -2.4402 -2.4402 -0.4241 -0.4241 -0.4130 -0.4130 -0.3415 -0.3415 -0.3332 -0.3332 0.4405 0.4405 0.4430 0.4430 0.5572 0.5572 0.5597 0.5597 0.7149 0.7149 0.7310 0.7310 0.9554 0.9554 0.9561 0.9561 1.0755 1.0755 1.0828 1.0828 1.2580 1.2580 1.2675 1.2675 1.3810 1.3810 1.3875 1.3875 3.5854 3.5854 3.5868 3.5868 3.7185 3.7185 3.7266 3.7266 3.8212 3.8212 3.8272 3.8272 3.9557 3.9557 3.9625 3.9625 4.2853 4.2853 4.2906 4.2906 4.3587 4.3587 4.3620 4.3620 4.6400 4.6400 4.6515 4.6515 4.7818 4.7818 4.7843 4.7843 4.8768 4.8768 4.9025 4.9025 4.9960 4.9960 5.0066 5.0066 8.5037 8.5037 8.5054 8.5054 9.2183 9.2183 9.2202 9.2202 9.7164 9.7164 9.7181 9.7181 10.1540 10.1540 10.1684 10.1684 10.7646 10.7646 10.7689 10.7689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0755-0.0000 ( 25780 PWs) bands (ev): -15.0424 -15.0424 -15.0304 -15.0304 -10.9132 -10.9132 -10.8102 -10.8102 -10.5567 -10.5567 -10.5423 -10.5423 -10.4007 -10.4007 -10.3585 -10.3585 -3.8509 -3.8509 -3.7977 -3.7977 -2.4965 -2.4965 -2.4385 -2.4385 -2.3879 -2.3879 -2.3537 -2.3537 -0.7082 -0.7082 -0.5667 -0.5667 -0.3560 -0.3560 0.0631 0.0631 0.2747 0.2747 0.5033 0.5033 0.6045 0.6045 0.7053 0.7053 0.7204 0.7204 0.8248 0.8248 0.8617 0.8617 0.9023 0.9023 0.9778 0.9778 1.0041 1.0041 1.0709 1.0709 1.1491 1.1491 1.5303 1.5303 1.7354 1.7354 3.2712 3.2712 3.5081 3.5081 3.7160 3.7160 3.7400 3.7400 3.8807 3.8807 3.9475 3.9475 4.0353 4.0353 4.0891 4.0891 4.1389 4.1389 4.2679 4.2679 4.3260 4.3260 4.4912 4.4912 4.5403 4.5403 4.6293 4.6293 4.6723 4.6723 4.7450 4.7450 4.7897 4.7897 4.8007 4.8007 4.9233 4.9233 5.0332 5.0332 7.4961 7.4961 8.8534 8.8534 9.1162 9.1162 9.3789 9.3789 9.4700 9.4700 9.6414 9.6414 9.7552 9.7552 9.9849 9.9849 10.3896 10.3896 10.4187 10.4189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0755 0.3388 ( 25788 PWs) bands (ev): -15.0375 -15.0375 -15.0290 -15.0290 -10.8576 -10.8576 -10.7755 -10.7755 -10.6032 -10.6032 -10.5796 -10.5796 -10.4005 -10.4005 -10.3794 -10.3794 -3.8547 -3.8547 -3.8190 -3.8190 -2.5003 -2.5003 -2.4677 -2.4677 -2.4288 -2.4288 -2.3921 -2.3921 -0.5563 -0.5563 -0.5235 -0.5235 -0.3592 -0.3592 -0.1428 -0.1428 0.4253 0.4253 0.4791 0.4791 0.5252 0.5252 0.6194 0.6194 0.7522 0.7522 0.7874 0.7874 0.8871 0.8871 0.9477 0.9477 0.9563 0.9563 1.0584 1.0584 1.1481 1.1481 1.2788 1.2788 1.4206 1.4206 1.5910 1.5910 3.3755 3.3755 3.5644 3.5644 3.7116 3.7116 3.8051 3.8051 3.8380 3.8380 3.9229 3.9229 3.9600 3.9600 4.0623 4.0623 4.1184 4.1184 4.2846 4.2846 4.3409 4.3409 4.4662 4.4662 4.5923 4.5923 4.6342 4.6342 4.7174 4.7174 4.7638 4.7638 4.8293 4.8293 4.8723 4.8723 4.9532 4.9532 5.0325 5.0325 7.8369 7.8369 8.8309 8.8309 9.1029 9.1029 9.2817 9.2817 9.5558 9.5558 9.7346 9.7346 9.9800 9.9800 10.0842 10.0842 10.2531 10.2531 10.4327 10.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0755-0.6776 ( 25806 PWs) bands (ev): -15.0301 -15.0301 -15.0301 -15.0301 -10.7267 -10.7267 -10.7267 -10.7267 -10.6809 -10.6809 -10.6809 -10.6809 -10.3974 -10.3974 -10.3974 -10.3974 -3.8513 -3.8513 -3.8472 -3.8472 -2.5017 -2.5017 -2.5014 -2.5014 -2.4520 -2.4520 -2.4402 -2.4402 -0.4241 -0.4241 -0.4130 -0.4130 -0.3415 -0.3415 -0.3332 -0.3332 0.4405 0.4405 0.4430 0.4430 0.5572 0.5572 0.5597 0.5597 0.7149 0.7149 0.7310 0.7310 0.9554 0.9554 0.9561 0.9561 1.0755 1.0755 1.0828 1.0828 1.2580 1.2580 1.2675 1.2675 1.3810 1.3810 1.3875 1.3875 3.5854 3.5854 3.5868 3.5868 3.7185 3.7185 3.7266 3.7266 3.8212 3.8212 3.8272 3.8272 3.9557 3.9557 3.9625 3.9625 4.2853 4.2853 4.2906 4.2906 4.3587 4.3587 4.3620 4.3620 4.6400 4.6400 4.6515 4.6515 4.7818 4.7818 4.7843 4.7843 4.8768 4.8768 4.9025 4.9025 4.9960 4.9960 5.0066 5.0066 8.5037 8.5037 8.5054 8.5054 9.2183 9.2183 9.2202 9.2202 9.7164 9.7164 9.7181 9.7181 10.1540 10.1540 10.1684 10.1684 10.7646 10.7646 10.7689 10.7689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4173-0.0000 ( 25744 PWs) bands (ev): -15.0386 -15.0386 -15.0334 -15.0334 -10.9034 -10.9034 -10.8207 -10.8207 -10.5667 -10.5667 -10.5303 -10.5303 -10.4152 -10.4152 -10.3535 -10.3535 -3.8274 -3.8274 -3.7998 -3.7998 -2.4385 -2.4385 -2.4026 -2.4026 -2.3898 -2.3898 -2.3607 -2.3607 -0.6096 -0.6096 -0.4891 -0.4891 -0.4110 -0.4110 0.0187 0.0187 0.2708 0.2708 0.5743 0.5743 0.5815 0.5815 0.6385 0.6385 0.7250 0.7250 0.7773 0.7773 0.8387 0.8387 0.8943 0.8943 0.9205 0.9205 0.9469 0.9469 1.0296 1.0296 1.0526 1.0526 1.4762 1.4762 1.7345 1.7345 3.2799 3.2799 3.5290 3.5290 3.7238 3.7238 3.7413 3.7413 3.8801 3.8801 3.9475 3.9475 4.0346 4.0346 4.0861 4.0861 4.1394 4.1394 4.2698 4.2698 4.3329 4.3329 4.4761 4.4761 4.5239 4.5239 4.5886 4.5886 4.6701 4.6701 4.7118 4.7118 4.7764 4.7764 4.8142 4.8142 4.9015 4.9015 5.0187 5.0187 7.9132 7.9132 9.0572 9.0572 9.1964 9.1964 9.5152 9.5152 9.6748 9.6748 9.8800 9.8800 10.1047 10.1047 10.2101 10.2101 10.2560 10.2560 10.2709 10.2709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4173 0.3388 ( 25798 PWs) bands (ev): -15.0347 -15.0347 -15.0310 -15.0310 -10.8429 -10.8429 -10.7855 -10.7855 -10.6050 -10.6050 -10.5728 -10.5728 -10.4177 -10.4177 -10.3813 -10.3813 -3.8341 -3.8341 -3.8165 -3.8165 -2.4454 -2.4454 -2.4344 -2.4344 -2.4256 -2.4256 -2.3950 -2.3950 -0.4844 -0.4844 -0.4539 -0.4539 -0.3022 -0.3022 -0.1956 -0.1956 0.4229 0.4229 0.4504 0.4504 0.5046 0.5046 0.6141 0.6141 0.6823 0.6823 0.7410 0.7410 0.8170 0.8170 0.8994 0.8994 0.9208 0.9208 1.0365 1.0365 1.1066 1.1066 1.2453 1.2453 1.3765 1.3765 1.5770 1.5770 3.3831 3.3831 3.5819 3.5819 3.7169 3.7169 3.8008 3.8008 3.8391 3.8391 3.9188 3.9188 3.9640 3.9640 4.0624 4.0624 4.1248 4.1248 4.3000 4.3000 4.3478 4.3478 4.4638 4.4638 4.5756 4.5756 4.6155 4.6155 4.6920 4.6920 4.7531 4.7531 4.8280 4.8280 4.8504 4.8504 4.9164 4.9164 5.0326 5.0326 8.0666 8.0666 9.2654 9.2654 9.3216 9.3216 9.5556 9.5556 9.6610 9.6610 9.9062 9.9062 10.0017 10.0017 10.3931 10.3931 10.4086 10.4086 10.4614 10.4614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4173-0.6776 ( 25802 PWs) bands (ev): -15.0297 -15.0297 -15.0297 -15.0297 -10.7048 -10.7048 -10.7048 -10.7048 -10.6927 -10.6927 -10.6926 -10.6926 -10.4129 -10.4129 -10.4129 -10.4129 -3.8397 -3.8397 -3.8335 -3.8335 -2.4622 -2.4622 -2.4602 -2.4602 -2.4487 -2.4487 -2.4305 -2.4305 -0.3722 -0.3722 -0.3432 -0.3432 -0.3056 -0.3056 -0.3016 -0.3016 0.4217 0.4217 0.4443 0.4443 0.5078 0.5078 0.5155 0.5155 0.6283 0.6283 0.6323 0.6323 0.9241 0.9241 0.9300 0.9300 1.1039 1.1039 1.1073 1.1073 1.1657 1.1657 1.1778 1.1778 1.3536 1.3536 1.3569 1.3569 3.5898 3.5898 3.5911 3.5911 3.7285 3.7285 3.7309 3.7309 3.8248 3.8248 3.8304 3.8304 3.9575 3.9575 3.9661 3.9661 4.2897 4.2897 4.2964 4.2964 4.3690 4.3690 4.3786 4.3786 4.6325 4.6325 4.6377 4.6377 4.7535 4.7535 4.7739 4.7739 4.8629 4.8629 4.8967 4.8967 4.9695 4.9695 4.9860 4.9860 8.6972 8.6972 8.7028 8.7028 9.4999 9.4999 9.5042 9.5042 9.9966 9.9966 10.0113 10.0113 10.3289 10.3289 10.3415 10.3415 10.6495 10.6495 10.6543 10.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2663-0.0000 ( 25740 PWs) bands (ev): -15.0404 -15.0404 -15.0316 -15.0316 -10.9081 -10.9081 -10.8143 -10.8143 -10.5643 -10.5643 -10.5315 -10.5315 -10.4181 -10.4181 -10.3537 -10.3537 -3.8337 -3.8337 -3.7939 -3.7939 -2.4553 -2.4553 -2.4163 -2.4163 -2.3778 -2.3778 -2.3432 -2.3432 -0.6018 -0.6018 -0.5060 -0.5060 -0.3394 -0.3394 -0.0786 -0.0786 0.2851 0.2851 0.5015 0.5015 0.6444 0.6444 0.6606 0.6606 0.7179 0.7179 0.7427 0.7427 0.8619 0.8619 0.8870 0.8870 0.9240 0.9240 0.9967 0.9967 1.0207 1.0207 1.0585 1.0585 1.5291 1.5291 1.6815 1.6815 3.2744 3.2744 3.5366 3.5366 3.7203 3.7203 3.7305 3.7305 3.8752 3.8752 3.9511 3.9511 4.0355 4.0355 4.0834 4.0834 4.1391 4.1391 4.2809 4.2809 4.3379 4.3379 4.4885 4.4885 4.5267 4.5267 4.6028 4.6028 4.6219 4.6219 4.7145 4.7145 4.7592 4.7592 4.7898 4.7898 4.9471 4.9471 5.0418 5.0418 7.6838 7.6838 8.7961 8.7961 9.4936 9.4936 9.5533 9.5533 9.6653 9.6653 9.7325 9.7325 10.0540 10.0540 10.1348 10.1348 10.1753 10.1753 10.5117 10.5117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2663 0.3388 ( 25790 PWs) bands (ev): -15.0360 -15.0360 -15.0298 -15.0298 -10.8543 -10.8543 -10.7712 -10.7712 -10.6057 -10.6057 -10.5709 -10.5709 -10.4219 -10.4219 -10.3813 -10.3813 -3.8397 -3.8397 -3.8117 -3.8117 -2.4634 -2.4634 -2.4469 -2.4469 -2.4122 -2.4122 -2.3809 -2.3809 -0.4861 -0.4861 -0.4654 -0.4654 -0.3758 -0.3758 -0.0757 -0.0757 0.4400 0.4400 0.4662 0.4662 0.4872 0.4872 0.6256 0.6256 0.6394 0.6394 0.7432 0.7432 0.7964 0.7964 0.8835 0.8835 0.9198 0.9198 1.0838 1.0838 1.1127 1.1127 1.2360 1.2360 1.4207 1.4207 1.5250 1.5250 3.3777 3.3777 3.5863 3.5863 3.7131 3.7131 3.7979 3.7979 3.8310 3.8310 3.9195 3.9195 3.9639 3.9639 4.0633 4.0633 4.1446 4.1446 4.2751 4.2751 4.3450 4.3450 4.4819 4.4819 4.5767 4.5767 4.5921 4.5921 4.6902 4.6902 4.7432 4.7432 4.8338 4.8338 4.8501 4.8501 4.9296 4.9296 5.0244 5.0244 7.9549 7.9549 8.9225 8.9225 9.3645 9.3645 9.5153 9.5153 9.8206 9.8206 10.0500 10.0500 10.1263 10.1263 10.3913 10.3914 10.4623 10.4623 10.6275 10.6276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2663-0.6776 ( 25824 PWs) bands (ev): -15.0297 -15.0297 -15.0297 -15.0297 -10.7252 -10.7252 -10.7252 -10.7252 -10.6692 -10.6692 -10.6692 -10.6692 -10.4159 -10.4159 -10.4159 -10.4159 -3.8376 -3.8376 -3.8376 -3.8376 -2.4708 -2.4708 -2.4708 -2.4708 -2.4357 -2.4357 -2.4357 -2.4357 -0.3582 -0.3582 -0.3582 -0.3582 -0.2607 -0.2607 -0.2607 -0.2607 0.3759 0.3759 0.3759 0.3759 0.5189 0.5189 0.5189 0.5189 0.6463 0.6463 0.6463 0.6463 0.9259 0.9259 0.9259 0.9259 1.0742 1.0742 1.0742 1.0742 1.2635 1.2635 1.2635 1.2635 1.2993 1.2993 1.2993 1.2993 3.5859 3.5859 3.5859 3.5859 3.7326 3.7326 3.7326 3.7326 3.8213 3.8213 3.8213 3.8213 3.9639 3.9639 3.9639 3.9639 4.2937 4.2937 4.2937 4.2937 4.3568 4.3568 4.3568 4.3568 4.6324 4.6324 4.6324 4.6324 4.7669 4.7669 4.7669 4.7669 4.8940 4.8940 4.8940 4.8940 4.9758 4.9758 4.9758 4.9758 8.6348 8.6348 8.6348 8.6348 9.5299 9.5299 9.5299 9.5299 9.7220 9.7220 9.7220 9.7220 10.5359 10.5359 10.5359 10.5359 10.7856 10.7856 10.7856 10.7856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9592 ev ! total energy = -778.25253434 Ry Harris-Foulkes estimate = -778.25253433 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -450.41028749 Ry hartree contribution = 308.41643473 Ry xc contribution = -256.83928035 Ry ewald contribution = -379.41940122 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsCu2Cl3.save init_run : 4.91s CPU 6.03s WALL ( 1 calls) electrons : 153.39s CPU 154.57s WALL ( 1 calls) Called by init_run: wfcinit : 4.08s CPU 4.17s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 133.94s CPU 134.93s WALL ( 10 calls) sum_band : 16.34s CPU 16.48s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 3.28s CPU 3.31s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.55s WALL ( 315 calls) cegterg : 124.84s CPU 125.76s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.88s CPU 1.89s WALL ( 150 calls) addusdens : 0.81s CPU 0.83s WALL ( 10 calls) Called by *egterg: h_psi : 80.56s CPU 81.37s WALL ( 719 calls) s_psi : 9.35s CPU 9.41s WALL ( 719 calls) g_psi : 0.19s CPU 0.17s WALL ( 554 calls) cdiaghg : 21.20s CPU 21.20s WALL ( 689 calls) cegterg:over : 6.56s CPU 6.60s WALL ( 554 calls) cegterg:upda : 5.13s CPU 5.14s WALL ( 554 calls) cegterg:last : 1.72s CPU 1.73s WALL ( 150 calls) cdiaghg:chol : 1.09s CPU 1.02s WALL ( 689 calls) cdiaghg:inve : 0.72s CPU 0.76s WALL ( 689 calls) cdiaghg:para : 1.55s CPU 1.59s WALL ( 1378 calls) Called by h_psi: h_psi:vloc : 61.65s CPU 62.52s WALL ( 719 calls) h_psi:vnl : 18.62s CPU 18.59s WALL ( 719 calls) add_vuspsi : 10.16s CPU 10.14s WALL ( 719 calls) General routines calbec : 11.22s CPU 11.19s WALL ( 869 calls) fft : 0.12s CPU 0.12s WALL ( 192 calls) fftw : 69.14s CPU 70.31s WALL ( 258968 calls) Parallel routines fft_scatter : 35.20s CPU 36.23s WALL ( 259160 calls) PWSCF : 2m47.86s CPU 2m52.78s WALL This run was terminated on: 6:35:47 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=