Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:48:29 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 73 51 14 2707 1609 235 Max 75 52 16 2708 1630 239 Sum 5283 3733 1039 194929 116631 17015 bravais-lattice index = 14 lattice parameter (alat) = 16.1934 a.u. unit-cell volume = 2769.1740 (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 = 46.0000 Ry charge density cutoff = 259.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.193395 celldm(2)= 1.000000 celldm(3)= 0.668442 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.219548 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.219548 0.975602 0.000000 ) a(3) = ( 0.000000 0.000000 0.668442 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.225038 -0.000000 ) b(2) = ( 0.000000 1.025008 -0.000000 ) b(3) = ( 0.000000 0.000000 1.496015 ) PseudoPot. # 1 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. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 Cu 11.00 63.54600 Cu( 1.00) I 7.00 126.90450 I( 1.00) Rb 9.00 85.46780 Rb( 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 ) ( 0.3342212 ) 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 ) ( 0.3342212 ) 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 0.3740039), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7480077), wk = 0.0277778 k( 4) = ( 0.0000000 0.3416695 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3416695 0.3740039), wk = 0.1111111 k( 6) = ( 0.0000000 0.3416695 -0.7480077), wk = 0.0555556 k( 7) = ( 0.3333333 0.0750128 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0750128 0.3740039), wk = 0.1111111 k( 9) = ( 0.3333333 0.0750128 -0.7480077), wk = 0.0555556 k( 10) = ( 0.3333333 0.4166822 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.4166822 0.3740039), wk = 0.1111111 k( 12) = ( 0.3333333 0.4166822 -0.7480077), wk = 0.0555556 k( 13) = ( 0.3333333 -0.2666567 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.2666567 0.3740039), wk = 0.1111111 k( 15) = ( 0.3333333 -0.2666567 -0.7480077), 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: 194929 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 116631 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 406, 124) NL pseudopotentials 1.26 Mb ( 203, 408) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2708) G-vector shells 0.01 Mb ( 1367) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.07 Mb ( 406, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.54 Mb ( 408, 2, 124) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 103.95291, renormalised to 104.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 76.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 5.7 total cpu time spent up to now is 31.4 secs total energy = -810.09291318 Ry Harris-Foulkes estimate = -810.17141740 Ry estimated scf accuracy < 0.12070608 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 4.6 total cpu time spent up to now is 44.9 secs total energy = -810.03315336 Ry Harris-Foulkes estimate = -810.24425228 Ry estimated scf accuracy < 0.61550300 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 3.0 total cpu time spent up to now is 56.0 secs total energy = -810.14610901 Ry Harris-Foulkes estimate = -810.15358445 Ry estimated scf accuracy < 0.02345018 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 2.0 total cpu time spent up to now is 65.4 secs total energy = -810.14956357 Ry Harris-Foulkes estimate = -810.15005575 Ry estimated scf accuracy < 0.00139450 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 3.5 total cpu time spent up to now is 76.3 secs total energy = -810.14987166 Ry Harris-Foulkes estimate = -810.14991685 Ry estimated scf accuracy < 0.00012369 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 86.1 secs total energy = -810.14990201 Ry Harris-Foulkes estimate = -810.14990173 Ry estimated scf accuracy < 0.00000450 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-09, avg # of iterations = 2.2 total cpu time spent up to now is 96.4 secs total energy = -810.14990353 Ry Harris-Foulkes estimate = -810.14990368 Ry estimated scf accuracy < 0.00000089 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 105.9 secs total energy = -810.14990381 Ry Harris-Foulkes estimate = -810.14990384 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 115.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14561 PWs) bands (ev): -22.4658 -22.4658 -22.4654 -22.4654 -8.7643 -8.7643 -8.3293 -8.3293 -8.0524 -8.0524 -8.0008 -8.0008 -7.9710 -7.9710 -7.8680 -7.8680 -7.1410 -7.1410 -7.1282 -7.1282 -6.2995 -6.2995 -6.2840 -6.2840 -6.2647 -6.2647 -6.2385 -6.2385 -0.6454 -0.6454 -0.6220 -0.6220 -0.0567 -0.0567 0.4445 0.4445 0.6067 0.6067 1.0884 1.0884 1.0996 1.0996 1.1205 1.1205 1.2730 1.2730 1.3934 1.3934 1.4753 1.4753 1.5245 1.5245 1.6605 1.6605 1.7646 1.7646 1.7752 1.7752 1.9850 1.9850 2.4286 2.4286 2.4317 2.4317 2.4809 2.4809 2.6392 2.6392 2.9634 2.9634 3.0277 3.0277 3.1775 3.1775 3.2143 3.2143 3.2925 3.2925 3.3045 3.3045 3.3440 3.3440 3.4830 3.4830 3.5122 3.5122 3.6154 3.6154 3.6700 3.6700 3.7732 3.7732 3.8106 3.8106 3.8671 3.8671 3.9280 3.9280 4.0898 4.0898 4.4800 4.4800 4.5660 4.5660 6.4531 6.4531 7.4089 7.4089 7.7132 7.7132 7.8163 7.8163 7.9463 7.9463 8.0174 8.0174 8.1382 8.1382 8.3662 8.3662 8.5902 8.5902 9.2782 9.2782 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 0.3740 ( 14595 PWs) bands (ev): -22.4656 -22.4656 -22.4653 -22.4653 -8.6948 -8.6948 -8.3712 -8.3712 -8.0177 -8.0177 -8.0032 -8.0032 -7.9613 -7.9613 -7.9345 -7.9345 -7.1445 -7.1445 -7.1221 -7.1221 -6.2915 -6.2915 -6.2782 -6.2782 -6.2750 -6.2750 -6.2513 -6.2513 -0.5748 -0.5748 -0.5550 -0.5550 -0.2675 -0.2675 0.1677 0.1677 0.6532 0.6532 0.9893 0.9893 1.1314 1.1314 1.2169 1.2169 1.3214 1.3214 1.3759 1.3759 1.4476 1.4476 1.5820 1.5820 1.6232 1.6232 1.7354 1.7354 1.8745 1.8745 2.0487 2.0487 2.2052 2.2052 2.2783 2.2783 2.5932 2.5932 2.7159 2.7159 2.9366 2.9366 3.0638 3.0638 3.1065 3.1065 3.1720 3.1720 3.1987 3.1987 3.2789 3.2789 3.3621 3.3621 3.4083 3.4083 3.4498 3.4498 3.5677 3.5677 3.8358 3.8358 3.9242 3.9242 3.9432 3.9432 3.9688 3.9688 3.9905 3.9905 4.0914 4.0914 4.3078 4.3078 4.4651 4.4651 7.1554 7.1554 7.4214 7.4214 7.5862 7.5862 7.7379 7.7379 8.0176 8.0176 8.2195 8.2195 8.5765 8.5765 8.6974 8.6974 9.0733 9.0733 9.2937 9.2938 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 0.0000-0.7480 ( 14640 PWs) bands (ev): -22.4653 -22.4653 -22.4653 -22.4653 -8.5240 -8.5240 -8.5240 -8.5240 -7.9985 -7.9985 -7.9985 -7.9985 -7.9629 -7.9629 -7.9629 -7.9629 -7.1362 -7.1362 -7.1362 -7.1362 -6.2946 -6.2946 -6.2946 -6.2946 -6.2590 -6.2590 -6.2590 -6.2590 -0.4613 -0.4613 -0.4613 -0.4613 -0.2696 -0.2696 -0.2696 -0.2696 0.7558 0.7558 0.7558 0.7558 1.2557 1.2557 1.2557 1.2557 1.3401 1.3401 1.3401 1.3401 1.4238 1.4238 1.4238 1.4238 1.7206 1.7206 1.7206 1.7206 1.9958 1.9958 1.9958 1.9958 2.1470 2.1470 2.1470 2.1470 2.8190 2.8190 2.8190 2.8190 2.9301 2.9301 2.9301 2.9301 3.0402 3.0402 3.0402 3.0402 3.1400 3.1400 3.1400 3.1400 3.4184 3.4184 3.4184 3.4184 3.4974 3.4974 3.4974 3.4974 4.0292 4.0292 4.0292 4.0292 4.0497 4.0497 4.0497 4.0497 4.1532 4.1532 4.1532 4.1532 4.2466 4.2466 4.2466 4.2466 7.2240 7.2240 7.2240 7.2240 7.4403 7.4403 7.4403 7.4403 8.5876 8.5876 8.5876 8.5876 9.5034 9.5034 9.5034 9.5034 9.7429 9.7429 9.7429 9.7429 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 0.3417-0.0000 ( 14595 PWs) bands (ev): -22.4657 -22.4657 -22.4655 -22.4655 -8.7392 -8.7392 -8.3520 -8.3520 -8.1114 -8.1114 -8.0060 -8.0060 -7.9133 -7.9133 -7.8709 -7.8709 -7.1374 -7.1374 -7.1308 -7.1308 -6.2946 -6.2946 -6.2861 -6.2861 -6.2591 -6.2591 -6.2450 -6.2450 -0.6436 -0.6436 -0.4180 -0.4180 -0.0443 -0.0443 0.5193 0.5193 0.6417 0.6417 0.9154 0.9154 0.9730 0.9730 1.1706 1.1706 1.2290 1.2290 1.3335 1.3335 1.4241 1.4241 1.5651 1.5651 1.6583 1.6583 1.7257 1.7257 1.7857 1.7857 1.9505 1.9505 2.2847 2.2847 2.4976 2.4976 2.5185 2.5185 2.6613 2.6613 2.9813 2.9813 3.0300 3.0300 3.1704 3.1704 3.1987 3.1987 3.2929 3.2929 3.3012 3.3012 3.3384 3.3384 3.4575 3.4575 3.5174 3.5174 3.5552 3.5552 3.6331 3.6331 3.7294 3.7294 3.8348 3.8348 3.9034 3.9034 3.9279 3.9279 4.0230 4.0230 4.2922 4.2922 4.4722 4.4722 7.1606 7.1606 7.5754 7.5754 7.8916 7.8916 8.0729 8.0729 8.1664 8.1664 8.2206 8.2206 8.2964 8.2964 8.5368 8.5368 8.9086 8.9086 9.3734 9.3734 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 0.3417 0.3740 ( 14589 PWs) bands (ev): -22.4655 -22.4655 -22.4653 -22.4653 -8.6676 -8.6676 -8.3827 -8.3827 -8.0905 -8.0905 -7.9902 -7.9902 -7.9536 -7.9536 -7.9099 -7.9099 -7.1398 -7.1398 -7.1242 -7.1242 -6.2896 -6.2896 -6.2776 -6.2776 -6.2680 -6.2680 -6.2555 -6.2555 -0.5364 -0.5364 -0.4044 -0.4044 -0.1585 -0.1585 0.2356 0.2356 0.6127 0.6127 0.7960 0.7960 1.0302 1.0302 1.1720 1.1720 1.2587 1.2587 1.3479 1.3479 1.4259 1.4259 1.5401 1.5401 1.6172 1.6172 1.7540 1.7540 1.8145 1.8145 2.0243 2.0243 2.1906 2.1906 2.3371 2.3371 2.6080 2.6080 2.7279 2.7279 2.9489 2.9489 3.0594 3.0594 3.1047 3.1047 3.1729 3.1729 3.1969 3.1969 3.2825 3.2825 3.3290 3.3290 3.4486 3.4486 3.5066 3.5066 3.5780 3.5780 3.7396 3.7396 3.7974 3.7974 3.9438 3.9438 3.9731 3.9731 4.0184 4.0184 4.0540 4.0540 4.2887 4.2887 4.4307 4.4307 7.3005 7.3005 7.5368 7.5368 7.8705 7.8705 8.0628 8.0628 8.2491 8.2491 8.4391 8.4391 8.6393 8.6393 8.9336 8.9336 9.2264 9.2264 9.4325 9.4326 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 0.3417-0.7480 ( 14584 PWs) bands (ev): -22.4652 -22.4652 -22.4652 -22.4652 -8.5061 -8.5061 -8.5061 -8.5061 -8.0373 -8.0373 -8.0370 -8.0370 -7.9529 -7.9529 -7.9521 -7.9521 -7.1333 -7.1333 -7.1320 -7.1320 -6.2951 -6.2951 -6.2894 -6.2894 -6.2579 -6.2579 -6.2532 -6.2532 -0.4019 -0.4019 -0.3858 -0.3858 -0.1615 -0.1615 -0.1333 -0.1333 0.6498 0.6498 0.6742 0.6742 1.0946 1.0946 1.1365 1.1365 1.3117 1.3117 1.3279 1.3279 1.4144 1.4144 1.4358 1.4358 1.6665 1.6665 1.6666 1.6666 1.9579 1.9579 1.9667 1.9667 2.1843 2.1843 2.1889 2.1889 2.8225 2.8225 2.8238 2.8238 2.9340 2.9340 2.9459 2.9459 3.0501 3.0501 3.0504 3.0504 3.1386 3.1386 3.1415 3.1415 3.4198 3.4198 3.4209 3.4209 3.5655 3.5655 3.5824 3.5824 3.8627 3.8627 3.8806 3.8806 4.0007 4.0007 4.0100 4.0100 4.1709 4.1709 4.1750 4.1750 4.2403 4.2403 4.2417 4.2417 7.4618 7.4618 7.4906 7.4906 7.9477 7.9477 7.9493 7.9493 8.6840 8.6840 8.7009 8.7009 9.2968 9.2968 9.3228 9.3228 9.7455 9.7455 9.7465 9.7465 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 0.0750-0.0000 ( 14595 PWs) bands (ev): -22.4657 -22.4657 -22.4655 -22.4655 -8.7392 -8.7392 -8.3520 -8.3520 -8.1114 -8.1114 -8.0060 -8.0060 -7.9133 -7.9133 -7.8709 -7.8709 -7.1374 -7.1374 -7.1308 -7.1308 -6.2946 -6.2946 -6.2861 -6.2861 -6.2591 -6.2591 -6.2450 -6.2450 -0.6436 -0.6436 -0.4180 -0.4180 -0.0443 -0.0443 0.5193 0.5193 0.6417 0.6417 0.9154 0.9154 0.9730 0.9730 1.1706 1.1706 1.2290 1.2290 1.3335 1.3335 1.4241 1.4241 1.5651 1.5651 1.6583 1.6583 1.7257 1.7257 1.7857 1.7857 1.9505 1.9505 2.2847 2.2847 2.4976 2.4976 2.5185 2.5185 2.6613 2.6613 2.9813 2.9813 3.0300 3.0300 3.1704 3.1704 3.1987 3.1987 3.2929 3.2929 3.3012 3.3012 3.3384 3.3384 3.4575 3.4575 3.5174 3.5174 3.5552 3.5552 3.6331 3.6331 3.7294 3.7294 3.8348 3.8348 3.9034 3.9034 3.9279 3.9279 4.0230 4.0230 4.2922 4.2922 4.4722 4.4722 7.1606 7.1606 7.5754 7.5754 7.8916 7.8916 8.0729 8.0729 8.1664 8.1664 8.2206 8.2206 8.2964 8.2964 8.5368 8.5368 8.9086 8.9086 9.3734 9.3734 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 0.0750 0.3740 ( 14589 PWs) bands (ev): -22.4655 -22.4655 -22.4653 -22.4653 -8.6676 -8.6676 -8.3827 -8.3827 -8.0905 -8.0905 -7.9902 -7.9902 -7.9536 -7.9536 -7.9099 -7.9099 -7.1398 -7.1398 -7.1242 -7.1242 -6.2896 -6.2896 -6.2776 -6.2776 -6.2680 -6.2680 -6.2555 -6.2555 -0.5364 -0.5364 -0.4044 -0.4044 -0.1585 -0.1585 0.2356 0.2356 0.6127 0.6127 0.7960 0.7960 1.0302 1.0302 1.1720 1.1720 1.2587 1.2587 1.3479 1.3479 1.4259 1.4259 1.5401 1.5401 1.6172 1.6172 1.7540 1.7540 1.8145 1.8145 2.0243 2.0243 2.1906 2.1906 2.3371 2.3371 2.6080 2.6080 2.7279 2.7279 2.9489 2.9489 3.0594 3.0594 3.1047 3.1047 3.1729 3.1729 3.1969 3.1969 3.2825 3.2825 3.3290 3.3290 3.4486 3.4486 3.5066 3.5066 3.5780 3.5780 3.7396 3.7396 3.7974 3.7974 3.9438 3.9438 3.9731 3.9731 4.0184 4.0184 4.0540 4.0540 4.2887 4.2887 4.4307 4.4307 7.3005 7.3005 7.5368 7.5368 7.8705 7.8705 8.0628 8.0628 8.2491 8.2491 8.4391 8.4391 8.6393 8.6393 8.9336 8.9336 9.2264 9.2264 9.4325 9.4325 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 0.0750-0.7480 ( 14584 PWs) bands (ev): -22.4652 -22.4652 -22.4652 -22.4652 -8.5061 -8.5061 -8.5061 -8.5061 -8.0373 -8.0373 -8.0370 -8.0370 -7.9529 -7.9529 -7.9521 -7.9521 -7.1333 -7.1333 -7.1320 -7.1320 -6.2951 -6.2951 -6.2894 -6.2894 -6.2579 -6.2579 -6.2532 -6.2532 -0.4019 -0.4019 -0.3858 -0.3858 -0.1615 -0.1615 -0.1333 -0.1333 0.6498 0.6498 0.6742 0.6742 1.0946 1.0946 1.1365 1.1365 1.3117 1.3117 1.3279 1.3279 1.4144 1.4144 1.4358 1.4358 1.6665 1.6665 1.6666 1.6666 1.9579 1.9579 1.9667 1.9667 2.1843 2.1843 2.1889 2.1889 2.8225 2.8225 2.8238 2.8238 2.9340 2.9340 2.9459 2.9459 3.0501 3.0501 3.0504 3.0504 3.1386 3.1386 3.1415 3.1415 3.4198 3.4198 3.4209 3.4209 3.5655 3.5655 3.5824 3.5824 3.8627 3.8627 3.8806 3.8806 4.0007 4.0007 4.0100 4.0100 4.1709 4.1709 4.1750 4.1750 4.2403 4.2403 4.2417 4.2417 7.4618 7.4618 7.4906 7.4906 7.9477 7.9477 7.9493 7.9493 8.6840 8.6840 8.7009 8.7009 9.2968 9.2968 9.3228 9.3228 9.7455 9.7455 9.7465 9.7465 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 0.4167-0.0000 ( 14636 PWs) bands (ev): -22.4657 -22.4657 -22.4655 -22.4655 -8.7131 -8.7131 -8.3666 -8.3666 -8.1597 -8.1597 -8.0065 -8.0065 -7.9143 -7.9143 -7.8378 -7.8378 -7.1401 -7.1401 -7.1292 -7.1292 -6.2903 -6.2903 -6.2890 -6.2890 -6.2615 -6.2615 -6.2422 -6.2422 -0.5639 -0.5639 -0.2259 -0.2259 -0.0052 -0.0052 0.5695 0.5695 0.6395 0.6395 0.7614 0.7614 0.8306 0.8306 1.1186 1.1186 1.1728 1.1728 1.2389 1.2389 1.4526 1.4526 1.5924 1.5924 1.6703 1.6703 1.7121 1.7121 1.8059 1.8059 1.9614 1.9614 2.1423 2.1423 2.5088 2.5088 2.5688 2.5688 2.6719 2.6719 2.9950 2.9950 3.0341 3.0341 3.1576 3.1576 3.1872 3.1872 3.2875 3.2875 3.2987 3.2987 3.3284 3.3284 3.4368 3.4368 3.5221 3.5221 3.5252 3.5252 3.6419 3.6419 3.7419 3.7419 3.7827 3.7827 3.8505 3.8505 3.9108 3.9108 4.0106 4.0106 4.2135 4.2135 4.4112 4.4112 7.8355 7.8355 7.8875 7.8875 8.0630 8.0630 8.1591 8.1591 8.3804 8.3804 8.4685 8.4685 8.6199 8.6199 8.6883 8.6883 8.8486 8.8486 9.0304 9.0304 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 0.4167 0.3740 ( 14585 PWs) bands (ev): -22.4655 -22.4655 -22.4654 -22.4654 -8.6398 -8.6398 -8.3900 -8.3900 -8.1250 -8.1250 -8.0096 -8.0096 -7.9669 -7.9669 -7.8751 -7.8751 -7.1376 -7.1376 -7.1241 -7.1241 -6.2885 -6.2885 -6.2762 -6.2762 -6.2670 -6.2670 -6.2532 -6.2532 -0.4366 -0.4366 -0.2451 -0.2451 -0.0687 -0.0687 0.2627 0.2627 0.5626 0.5626 0.7280 0.7280 0.9137 0.9137 0.9871 0.9871 1.1786 1.1786 1.3292 1.3292 1.4263 1.4263 1.5000 1.5000 1.6406 1.6406 1.7606 1.7606 1.7845 1.7845 2.0872 2.0872 2.1125 2.1125 2.3758 2.3758 2.6174 2.6174 2.7420 2.7420 2.9592 2.9592 3.0570 3.0570 3.1039 3.1039 3.1720 3.1720 3.1906 3.1906 3.2797 3.2797 3.3415 3.3415 3.4723 3.4723 3.5406 3.5406 3.5749 3.5749 3.6988 3.6988 3.7699 3.7699 3.8575 3.8575 3.9175 3.9175 3.9494 3.9494 4.1027 4.1027 4.1877 4.1877 4.4119 4.4119 7.6573 7.6573 8.0053 8.0053 8.0865 8.0865 8.2542 8.2542 8.6610 8.6610 8.8278 8.8278 8.8904 8.8904 9.1418 9.1418 9.2678 9.2679 9.2985 9.2985 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4167-0.7480 ( 14572 PWs) bands (ev): -22.4652 -22.4652 -22.4652 -22.4652 -8.4875 -8.4875 -8.4875 -8.4875 -8.0621 -8.0621 -8.0601 -8.0601 -7.9588 -7.9588 -7.9567 -7.9567 -7.1292 -7.1292 -7.1288 -7.1288 -6.2926 -6.2926 -6.2874 -6.2874 -6.2551 -6.2551 -6.2492 -6.2492 -0.2733 -0.2733 -0.2690 -0.2690 -0.0764 -0.0764 -0.0681 -0.0681 0.5933 0.5933 0.6443 0.6443 0.8929 0.8929 1.0294 1.0294 1.1556 1.1556 1.2812 1.2812 1.4267 1.4267 1.4350 1.4350 1.6522 1.6522 1.6557 1.6557 1.9454 1.9454 1.9896 1.9896 2.1893 2.1893 2.2040 2.2040 2.8244 2.8244 2.8272 2.8272 2.9443 2.9443 2.9551 2.9551 3.0551 3.0551 3.0565 3.0565 3.1404 3.1404 3.1419 3.1419 3.4363 3.4363 3.4373 3.4373 3.6134 3.6134 3.6265 3.6265 3.7825 3.7825 3.7998 3.7998 3.9347 3.9347 3.9422 3.9422 4.0617 4.0617 4.0628 4.0628 4.3091 4.3091 4.3408 4.3408 7.9158 7.9158 7.9680 7.9680 8.2307 8.2307 8.2979 8.2979 8.8451 8.8451 8.8577 8.8577 9.1057 9.1057 9.1148 9.1148 9.6450 9.6450 9.6829 9.6829 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 = 0.3333-0.2667 0.0000 ( 14609 PWs) bands (ev): -22.4657 -22.4657 -22.4655 -22.4655 -8.7146 -8.7146 -8.3631 -8.3631 -8.1623 -8.1623 -8.0120 -8.0120 -7.8921 -7.8921 -7.8527 -7.8527 -7.1431 -7.1431 -7.1277 -7.1277 -6.2938 -6.2938 -6.2866 -6.2866 -6.2672 -6.2672 -6.2356 -6.2356 -0.4725 -0.4725 -0.2905 -0.2905 -0.0247 -0.0247 0.4828 0.4828 0.5721 0.5721 0.8288 0.8288 0.9174 0.9174 1.1042 1.1042 1.1863 1.1863 1.2134 1.2134 1.4592 1.4592 1.5574 1.5574 1.6856 1.6856 1.7445 1.7445 1.8553 1.8553 1.8908 1.8908 2.2230 2.2230 2.4978 2.4978 2.5091 2.5091 2.6757 2.6757 2.9862 2.9862 3.0351 3.0351 3.1409 3.1409 3.1881 3.1881 3.2940 3.2940 3.3005 3.3005 3.3352 3.3352 3.4437 3.4437 3.5351 3.5351 3.5696 3.5696 3.6705 3.6705 3.6955 3.6955 3.7641 3.7641 3.8288 3.8288 3.9003 3.9003 3.9762 3.9762 4.2603 4.2603 4.4724 4.4724 7.4893 7.4893 7.8562 7.8562 7.9613 7.9613 8.0919 8.0919 8.4147 8.4147 8.4936 8.4936 8.5176 8.5176 8.7389 8.7389 8.9798 8.9798 9.2386 9.2386 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 = 0.3333-0.2667 0.3740 ( 14580 PWs) bands (ev): -22.4655 -22.4655 -22.4654 -22.4654 -8.6431 -8.6431 -8.3870 -8.3870 -8.1012 -8.1012 -8.0384 -8.0384 -7.9617 -7.9617 -7.8755 -7.8755 -7.1402 -7.1402 -7.1216 -7.1216 -6.2890 -6.2890 -6.2761 -6.2761 -6.2719 -6.2719 -6.2472 -6.2472 -0.3912 -0.3912 -0.2858 -0.2858 -0.1226 -0.1226 0.2897 0.2897 0.6005 0.6005 0.7347 0.7347 0.9078 0.9078 0.9726 0.9726 1.1958 1.1958 1.3214 1.3214 1.4418 1.4418 1.5093 1.5093 1.5866 1.5866 1.7626 1.7626 1.8652 1.8652 2.0053 2.0053 2.1639 2.1639 2.3644 2.3644 2.6129 2.6129 2.7479 2.7479 2.9549 2.9549 3.0567 3.0567 3.1038 3.1038 3.1662 3.1662 3.1892 3.1892 3.2774 3.2774 3.3748 3.3748 3.4474 3.4474 3.5198 3.5198 3.5917 3.5917 3.7024 3.7024 3.7480 3.7480 3.8472 3.8472 3.8583 3.8583 3.9825 3.9825 4.0782 4.0782 4.2168 4.2168 4.4140 4.4140 7.9044 7.9044 8.0410 8.0410 8.0966 8.0966 8.3900 8.3900 8.4340 8.4340 8.5352 8.5352 8.6572 8.6572 9.0240 9.0240 9.0404 9.0404 9.4940 9.4940 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 = 0.3333-0.2667-0.7480 ( 14576 PWs) bands (ev): -22.4652 -22.4652 -22.4652 -22.4652 -8.4890 -8.4890 -8.4890 -8.4890 -8.0491 -8.0491 -8.0491 -8.0491 -7.9685 -7.9685 -7.9685 -7.9685 -7.1288 -7.1288 -7.1288 -7.1288 -6.2901 -6.2901 -6.2901 -6.2901 -6.2520 -6.2520 -6.2520 -6.2520 -0.2789 -0.2789 -0.2789 -0.2789 -0.0584 -0.0584 -0.0584 -0.0584 0.5881 0.5881 0.5881 0.5881 0.9857 0.9857 0.9857 0.9857 1.2071 1.2071 1.2071 1.2071 1.4266 1.4266 1.4266 1.4266 1.6541 1.6541 1.6541 1.6541 2.0497 2.0497 2.0497 2.0497 2.1503 2.1503 2.1503 2.1503 2.8244 2.8244 2.8244 2.8244 2.9502 2.9502 2.9502 2.9502 3.0522 3.0522 3.0522 3.0522 3.1428 3.1428 3.1428 3.1428 3.5057 3.5057 3.5057 3.5057 3.5313 3.5313 3.5313 3.5313 3.8151 3.8151 3.8151 3.8151 3.8882 3.8882 3.8882 3.8882 4.1088 4.1088 4.1088 4.1088 4.2856 4.2856 4.2856 4.2856 7.9781 7.9781 7.9781 7.9781 8.2207 8.2207 8.2207 8.2207 8.7420 8.7420 8.7420 8.7420 9.1129 9.1129 9.1129 9.1129 9.7860 9.7860 9.7860 9.7861 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 5.7750 ev ! total energy = -810.14990386 Ry Harris-Foulkes estimate = -810.14990385 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -450.05267174 Ry hartree contribution = 305.05501586 Ry xc contribution = -312.37131956 Ry ewald contribution = -352.78092842 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file RbCu2I3.save init_run : 3.87s CPU 3.99s WALL ( 1 calls) electrons : 106.80s CPU 107.79s WALL ( 1 calls) Called by init_run: wfcinit : 3.30s CPU 3.35s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 91.48s CPU 92.30s WALL ( 10 calls) sum_band : 13.37s CPU 13.51s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.05s CPU 0.07s WALL ( 10 calls) newd : 1.93s CPU 1.97s WALL ( 10 calls) mix_rho : 0.06s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.21s WALL ( 315 calls) cegterg : 87.79s CPU 88.53s WALL ( 150 calls) Called by sum_band: sum_band:bec : 2.17s CPU 2.16s WALL ( 150 calls) addusdens : 1.14s CPU 1.16s WALL ( 10 calls) Called by *egterg: h_psi : 57.33s CPU 58.07s WALL ( 645 calls) s_psi : 6.87s CPU 6.91s WALL ( 645 calls) g_psi : 0.06s CPU 0.09s WALL ( 480 calls) cdiaghg : 16.90s CPU 16.96s WALL ( 615 calls) cegterg:over : 3.66s CPU 3.72s WALL ( 480 calls) cegterg:upda : 2.65s CPU 2.65s WALL ( 480 calls) cegterg:last : 1.05s CPU 1.00s WALL ( 150 calls) cdiaghg:chol : 0.84s CPU 0.80s WALL ( 615 calls) cdiaghg:inve : 0.60s CPU 0.59s WALL ( 615 calls) cdiaghg:para : 1.03s CPU 1.20s WALL ( 1230 calls) Called by h_psi: h_psi:vloc : 45.75s CPU 46.52s WALL ( 645 calls) h_psi:vnl : 11.42s CPU 11.40s WALL ( 645 calls) add_vuspsi : 6.08s CPU 6.09s WALL ( 645 calls) General routines calbec : 7.14s CPU 7.14s WALL ( 795 calls) fft : 0.17s CPU 0.20s WALL ( 304 calls) ffts : 0.04s CPU 0.03s WALL ( 80 calls) fftw : 51.46s CPU 52.11s WALL ( 251312 calls) interpolate : 0.08s CPU 0.08s WALL ( 80 calls) Parallel routines fft_scatter : 31.61s CPU 31.69s WALL ( 251696 calls) PWSCF : 1m58.35s CPU 2m 1.68s WALL This run was terminated on: 15:50:31 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=