Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:43:28 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 171 49 14 6867 1053 168 Max 172 50 15 6870 1068 171 Sum 6169 1773 517 247253 38177 6117 bravais-lattice index = 14 lattice parameter (alat) = 11.0042 a.u. unit-cell volume = 906.0862 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 639.0000 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)= 11.004166 celldm(2)= 1.000000 celldm(3)= 0.680044 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.013357 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.013357 0.999911 0.000000 ) a(3) = ( 0.000000 0.000000 0.680044 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.013358 -0.000000 ) b(2) = ( 0.000000 1.000089 -0.000000 ) b(3) = ( 0.000000 0.000000 1.470493 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 1.00) 4 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2450822), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4901645), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7352467), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500223 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500223 0.2450822), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500223 0.4901645), wk = 0.0416667 k( 8) = ( 0.0000000 0.2500223 -0.7352467), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000446 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000446 0.2450822), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000446 0.4901645), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5000446 -0.7352467), wk = 0.0104167 k( 13) = ( 0.2500000 0.0033396 -0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 0.0033396 0.2450822), wk = 0.0416667 k( 15) = ( 0.2500000 0.0033396 0.4901645), wk = 0.0416667 k( 16) = ( 0.2500000 0.0033396 -0.7352467), wk = 0.0208333 k( 17) = ( 0.2500000 0.2533619 -0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 0.2533619 0.2450822), wk = 0.0416667 k( 19) = ( 0.2500000 0.2533619 0.4901645), wk = 0.0416667 k( 20) = ( 0.2500000 0.2533619 -0.7352467), wk = 0.0208333 k( 21) = ( 0.2500000 -0.4967051 0.0000000), wk = 0.0208333 k( 22) = ( 0.2500000 -0.4967051 0.2450822), wk = 0.0416667 k( 23) = ( 0.2500000 -0.4967051 0.4901645), wk = 0.0416667 k( 24) = ( 0.2500000 -0.4967051 -0.7352467), wk = 0.0208333 k( 25) = ( 0.2500000 -0.2466828 0.0000000), wk = 0.0208333 k( 26) = ( 0.2500000 -0.2466828 0.2450822), wk = 0.0416667 k( 27) = ( 0.2500000 -0.2466828 0.4901645), wk = 0.0416667 k( 28) = ( 0.2500000 -0.2466828 -0.7352467), wk = 0.0208333 k( 29) = ( -0.5000000 -0.0066791 0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 -0.0066791 0.2450822), wk = 0.0208333 k( 31) = ( -0.5000000 -0.0066791 0.4901645), wk = 0.0208333 k( 32) = ( -0.5000000 -0.0066791 -0.7352467), wk = 0.0104167 k( 33) = ( -0.5000000 0.2433432 0.0000000), wk = 0.0208333 k( 34) = ( -0.5000000 0.2433432 0.2450822), wk = 0.0416667 k( 35) = ( -0.5000000 0.2433432 0.4901645), wk = 0.0416667 k( 36) = ( -0.5000000 0.2433432 -0.7352467), wk = 0.0208333 k( 37) = ( -0.5000000 -0.5067237 0.0000000), wk = 0.0104167 k( 38) = ( -0.5000000 -0.5067237 0.2450822), wk = 0.0208333 k( 39) = ( -0.5000000 -0.5067237 0.4901645), wk = 0.0208333 k( 40) = ( -0.5000000 -0.5067237 -0.7352467), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 13) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0416667 k( 15) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0208333 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0208333 k( 21) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0208333 k( 22) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0416667 k( 23) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 24) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0208333 k( 25) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0208333 k( 26) = ( 0.2500000 -0.2500000 0.1666667), wk = 0.0416667 k( 27) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 28) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0208333 k( 29) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0208333 k( 31) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0208333 k( 32) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 33) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0208333 k( 34) = ( -0.5000000 0.2500000 0.1666667), wk = 0.0416667 k( 35) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 36) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 38) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 39) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 247253 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 38177 G-vectors FFT dimensions: ( 48, 48, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 280, 44) NL pseudopotentials 0.28 Mb ( 140, 130) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6869) G-vector shells 0.03 Mb ( 3499) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.75 Mb ( 280, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 130, 2, 44) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 35.99611, renormalised to 36.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 54.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 3.0 total cpu time spent up to now is 15.0 secs total energy = -209.65882255 Ry Harris-Foulkes estimate = -209.68280743 Ry estimated scf accuracy < 0.05477911 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 2.1 total cpu time spent up to now is 18.9 secs total energy = -209.65648572 Ry Harris-Foulkes estimate = -209.67566166 Ry estimated scf accuracy < 0.03458687 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-05, avg # of iterations = 2.3 total cpu time spent up to now is 22.6 secs total energy = -209.65397010 Ry Harris-Foulkes estimate = -209.68159716 Ry estimated scf accuracy < 0.11214596 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-05, avg # of iterations = 2.0 total cpu time spent up to now is 26.1 secs total energy = -209.66835164 Ry Harris-Foulkes estimate = -209.67182146 Ry estimated scf accuracy < 0.01089438 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-05, avg # of iterations = 1.0 total cpu time spent up to now is 29.2 secs total energy = -209.66970356 Ry Harris-Foulkes estimate = -209.66978020 Ry estimated scf accuracy < 0.00023583 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-07, avg # of iterations = 3.4 total cpu time spent up to now is 34.2 secs total energy = -209.66987383 Ry Harris-Foulkes estimate = -209.66988485 Ry estimated scf accuracy < 0.00003960 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 37.9 secs total energy = -209.66987844 Ry Harris-Foulkes estimate = -209.66987975 Ry estimated scf accuracy < 0.00000705 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 2.0 total cpu time spent up to now is 41.4 secs total energy = -209.66987912 Ry Harris-Foulkes estimate = -209.66987954 Ry estimated scf accuracy < 0.00000205 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-09, avg # of iterations = 2.0 total cpu time spent up to now is 44.8 secs total energy = -209.66987937 Ry Harris-Foulkes estimate = -209.66987938 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 3.5 total cpu time spent up to now is 49.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4757 PWs) bands (ev): -13.6023 -13.6023 -13.2493 -13.2493 -12.4219 -12.4219 -11.7601 -11.7601 -7.6931 -7.6931 -7.5981 -7.5981 -7.0590 -7.0590 -6.9914 -6.9914 -6.7752 -6.7752 -3.1657 -3.1657 -1.6517 -1.6517 -1.5772 -1.5772 -1.4238 -1.4238 -1.3978 -1.3978 -0.6469 -0.6469 0.0357 0.0357 0.3740 0.3740 0.4152 0.4152 0.5161 0.5161 0.5929 0.5929 0.7014 0.7014 5.2234 5.2234 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 0.0005 0.0005 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 0.2451 ( 4776 PWs) bands (ev): -13.5406 -13.5406 -13.2494 -13.2494 -12.4320 -12.4320 -11.7462 -11.7462 -7.6552 -7.6552 -7.6090 -7.6090 -7.0427 -7.0427 -6.9458 -6.9458 -6.8182 -6.8182 -3.1132 -3.1132 -1.8657 -1.8657 -1.5140 -1.5140 -1.4745 -1.4745 -1.3006 -1.3006 -0.8601 -0.8601 -0.0570 -0.0570 0.1889 0.1889 0.3498 0.3498 0.4134 0.4134 0.4897 0.4897 0.6048 0.6048 5.6893 5.6893 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 0.9977 0.9977 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4902 ( 4764 PWs) bands (ev): -13.4056 -13.4056 -13.2498 -13.2498 -12.4615 -12.4615 -11.7179 -11.7179 -7.6371 -7.6371 -7.5844 -7.5844 -7.0123 -7.0123 -6.9079 -6.9079 -6.8271 -6.8271 -3.0251 -3.0251 -2.1673 -2.1673 -1.9967 -1.9967 -1.3026 -1.3026 -1.0275 -1.0275 -0.7985 -0.7985 -0.2984 -0.2984 -0.1477 -0.1477 0.2023 0.2023 0.2446 0.2446 0.2553 0.2553 0.2722 0.2722 6.5606 6.5606 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 0.9939 0.9939 0.8795 0.8795 0.7683 0.7683 0.4891 0.4891 0.0000 0.0000 k = 0.0000 0.0000-0.7352 ( 4756 PWs) bands (ev): -13.3299 -13.3299 -13.2500 -13.2500 -12.4829 -12.4829 -11.7036 -11.7036 -7.6549 -7.6549 -7.5539 -7.5539 -6.9970 -6.9970 -6.9448 -6.9448 -6.7612 -6.7612 -3.0084 -3.0084 -2.2960 -2.2960 -2.2319 -2.2319 -1.1783 -1.1783 -0.7734 -0.7734 -0.6569 -0.6569 -0.5358 -0.5358 -0.2932 -0.2932 0.0162 0.0162 0.0998 0.0998 0.1244 0.1244 0.1798 0.1798 6.9366 6.9366 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 0.9988 0.9988 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 4764 PWs) bands (ev): -13.5694 -13.5694 -13.2679 -13.2679 -12.4338 -12.4338 -11.7737 -11.7737 -7.6933 -7.6933 -7.5988 -7.5988 -7.0580 -7.0580 -6.9942 -6.9942 -6.7822 -6.7822 -3.0342 -3.0342 -1.6162 -1.6162 -1.5463 -1.5463 -1.4328 -1.4328 -1.2668 -1.2668 -0.6735 -0.6735 -0.1914 -0.1914 0.2711 0.2711 0.3635 0.3635 0.4367 0.4367 0.5171 0.5171 0.6759 0.6759 5.6404 5.6404 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 0.5093 0.5093 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2451 ( 4769 PWs) bands (ev): -13.5113 -13.5113 -13.2663 -13.2663 -12.4394 -12.4394 -11.7602 -11.7602 -7.6558 -7.6558 -7.6081 -7.6081 -7.0417 -7.0417 -6.9490 -6.9490 -6.8181 -6.8181 -3.0172 -3.0172 -1.8854 -1.8854 -1.5601 -1.5601 -1.4031 -1.4031 -1.2638 -1.2638 -0.8844 -0.8844 -0.2456 -0.2456 0.1828 0.1828 0.3222 0.3222 0.3519 0.3519 0.5179 0.5179 0.6177 0.6177 6.0126 6.0126 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 0.9985 0.9985 0.0238 0.0238 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4902 ( 4771 PWs) bands (ev): -13.3858 -13.3858 -13.2631 -13.2631 -12.4571 -12.4571 -11.7329 -11.7329 -7.6341 -7.6341 -7.5843 -7.5843 -7.0120 -7.0120 -6.8952 -6.8952 -6.8292 -6.8292 -3.0434 -3.0434 -2.2141 -2.2141 -2.0749 -2.0749 -1.2796 -1.2796 -1.0497 -1.0497 -0.9161 -0.9161 -0.3979 -0.3979 0.0086 0.0086 0.2117 0.2117 0.2619 0.2619 0.2862 0.2862 0.5192 0.5192 6.6233 6.6233 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 0.9879 0.9879 0.6708 0.6708 0.2544 0.2544 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.7352 ( 4776 PWs) bands (ev): -13.3181 -13.3181 -13.2604 -13.2604 -12.4707 -12.4707 -11.7190 -11.7190 -7.6497 -7.6497 -7.5540 -7.5540 -6.9945 -6.9945 -6.9284 -6.9284 -6.7630 -6.7630 -3.1021 -3.1021 -2.3906 -2.3906 -2.2645 -2.2645 -1.1941 -1.1941 -0.9619 -0.9619 -0.7356 -0.7356 -0.5997 -0.5997 -0.0377 -0.0377 0.1058 0.1058 0.1579 0.1579 0.2553 0.2553 0.4123 0.4123 6.8151 6.8151 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 0.9998 0.9998 0.7683 0.7683 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 4742 PWs) bands (ev): -13.5306 -13.5306 -13.2917 -13.2917 -12.4475 -12.4475 -11.7860 -11.7860 -7.6937 -7.6937 -7.5992 -7.5992 -7.0569 -7.0569 -6.9978 -6.9978 -6.7881 -6.7881 -2.8754 -2.8754 -1.6858 -1.6858 -1.5320 -1.5320 -1.2696 -1.2696 -1.1266 -1.1266 -0.7050 -0.7050 -0.4943 -0.4943 0.1998 0.1998 0.2306 0.2306 0.3165 0.3165 0.5112 0.5112 0.6861 0.6861 6.1405 6.1405 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 0.9949 0.9949 0.9532 0.9532 0.0356 0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2451 ( 4770 PWs) bands (ev): -13.4761 -13.4761 -13.2887 -13.2887 -12.4478 -12.4478 -11.7735 -11.7735 -7.6564 -7.6564 -7.6072 -7.6072 -7.0405 -7.0405 -6.9526 -6.9526 -6.8179 -6.8179 -2.9080 -2.9080 -1.8651 -1.8651 -1.6239 -1.6239 -1.3871 -1.3871 -1.1190 -1.1190 -1.0762 -1.0762 -0.3046 -0.3046 0.2124 0.2124 0.2388 0.2388 0.3810 0.3810 0.4625 0.4625 0.5974 0.5974 6.3939 6.3939 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 0.9872 0.9872 0.9176 0.9176 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4902 ( 4784 PWs) bands (ev): -13.3596 -13.3596 -13.2829 -13.2829 -12.4527 -12.4527 -11.7480 -11.7480 -7.6313 -7.6313 -7.5840 -7.5840 -7.0117 -7.0117 -6.8808 -6.8808 -6.8329 -6.8329 -3.0643 -3.0643 -2.2153 -2.2153 -2.1754 -2.1754 -1.2570 -1.2570 -1.0828 -1.0828 -1.0737 -1.0737 -0.3744 -0.3744 0.1278 0.1278 0.2113 0.2113 0.2997 0.2997 0.4091 0.4091 0.6076 0.6076 6.6771 6.6771 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 0.9883 0.9883 0.1127 0.1127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.7352 ( 4792 PWs) bands (ev): -13.2968 -13.2968 -13.2802 -13.2802 -12.4581 -12.4581 -11.7349 -11.7349 -7.6450 -7.6450 -7.5539 -7.5539 -6.9936 -6.9936 -6.9097 -6.9097 -6.7645 -6.7645 -3.1848 -3.1848 -2.4918 -2.4918 -2.2971 -2.2971 -1.2339 -1.2339 -1.0326 -1.0326 -0.8033 -0.8033 -0.6108 -0.6108 0.1026 0.1026 0.1290 0.1290 0.2213 0.2213 0.4042 0.4042 0.6479 0.6479 6.6943 6.6943 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 0.9758 0.9758 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0033-0.0000 ( 4764 PWs) bands (ev): -13.5694 -13.5694 -13.2679 -13.2679 -12.4338 -12.4338 -11.7737 -11.7737 -7.6933 -7.6933 -7.5988 -7.5988 -7.0580 -7.0580 -6.9942 -6.9942 -6.7822 -6.7822 -3.0342 -3.0342 -1.6162 -1.6162 -1.5463 -1.5463 -1.4328 -1.4328 -1.2668 -1.2668 -0.6735 -0.6735 -0.1914 -0.1914 0.2711 0.2711 0.3635 0.3635 0.4367 0.4367 0.5171 0.5171 0.6759 0.6759 5.6404 5.6404 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 0.5093 0.5093 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0033 0.2451 ( 4769 PWs) bands (ev): -13.5113 -13.5113 -13.2663 -13.2663 -12.4394 -12.4394 -11.7602 -11.7602 -7.6558 -7.6558 -7.6081 -7.6081 -7.0417 -7.0417 -6.9490 -6.9490 -6.8181 -6.8181 -3.0172 -3.0172 -1.8854 -1.8854 -1.5601 -1.5601 -1.4031 -1.4031 -1.2638 -1.2638 -0.8844 -0.8844 -0.2456 -0.2456 0.1828 0.1828 0.3222 0.3222 0.3519 0.3519 0.5179 0.5179 0.6177 0.6177 6.0126 6.0126 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 0.9985 0.9985 0.0238 0.0238 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0033 0.4902 ( 4771 PWs) bands (ev): -13.3858 -13.3858 -13.2631 -13.2631 -12.4571 -12.4571 -11.7329 -11.7329 -7.6341 -7.6341 -7.5843 -7.5843 -7.0120 -7.0120 -6.8952 -6.8952 -6.8292 -6.8292 -3.0434 -3.0434 -2.2141 -2.2141 -2.0749 -2.0749 -1.2796 -1.2796 -1.0497 -1.0497 -0.9161 -0.9161 -0.3979 -0.3979 0.0086 0.0086 0.2117 0.2117 0.2619 0.2619 0.2862 0.2862 0.5192 0.5192 6.6233 6.6233 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 0.9879 0.9879 0.6708 0.6708 0.2544 0.2544 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0033-0.7352 ( 4776 PWs) bands (ev): -13.3181 -13.3181 -13.2604 -13.2604 -12.4707 -12.4707 -11.7190 -11.7190 -7.6497 -7.6497 -7.5540 -7.5540 -6.9945 -6.9945 -6.9284 -6.9284 -6.7630 -6.7630 -3.1021 -3.1021 -2.3906 -2.3906 -2.2645 -2.2645 -1.1941 -1.1941 -0.9619 -0.9619 -0.7356 -0.7356 -0.5997 -0.5997 -0.0377 -0.0377 0.1058 0.1058 0.1579 0.1579 0.2553 0.2553 0.4123 0.4123 6.8151 6.8151 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 0.9998 0.9998 0.7683 0.7683 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2534-0.0000 ( 4763 PWs) bands (ev): -13.5380 -13.5380 -13.2855 -13.2855 -12.4448 -12.4448 -11.7846 -11.7846 -7.6938 -7.6938 -7.6012 -7.6012 -7.0570 -7.0570 -6.9986 -6.9986 -6.7975 -6.7975 -2.9035 -2.9035 -1.5805 -1.5805 -1.5236 -1.5236 -1.4336 -1.4336 -1.1338 -1.1338 -0.6997 -0.6997 -0.1341 -0.1341 -0.0351 -0.0351 0.3295 0.3295 0.3942 0.3942 0.4961 0.4961 0.5238 0.5238 5.9415 5.9415 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 0.0140 0.0140 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2534 0.2451 ( 4765 PWs) bands (ev): -13.4837 -13.4837 -13.2819 -13.2819 -12.4476 -12.4476 -11.7695 -11.7695 -7.6574 -7.6574 -7.6085 -7.6085 -7.0409 -7.0409 -6.9544 -6.9544 -6.8252 -6.8252 -2.9388 -2.9388 -1.9169 -1.9169 -1.5334 -1.5334 -1.4811 -1.4811 -1.0653 -1.0653 -0.9479 -0.9479 -0.1946 -0.1946 -0.0277 -0.0277 0.3394 0.3394 0.3483 0.3483 0.4984 0.4984 0.5755 0.5755 6.2090 6.2090 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 0.0068 0.0068 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2534 0.4902 ( 4780 PWs) bands (ev): -13.3692 -13.3692 -13.2735 -13.2735 -12.4575 -12.4575 -11.7388 -11.7388 -7.6340 -7.6340 -7.5837 -7.5837 -7.0122 -7.0122 -6.8925 -6.8925 -6.8302 -6.8302 -3.0987 -3.0987 -2.2909 -2.2909 -2.0795 -2.0795 -1.4348 -1.4348 -0.9564 -0.9564 -0.8701 -0.8701 -0.3512 -0.3512 -0.0032 -0.0032 0.2470 0.2470 0.2990 0.2990 0.4727 0.4727 0.5208 0.5208 6.5128 6.5128 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 0.8589 0.8589 0.1177 0.1177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2534-0.7352 ( 4792 PWs) bands (ev): -13.3127 -13.3127 -13.2641 -13.2641 -12.4655 -12.4655 -11.7233 -11.7233 -7.6471 -7.6471 -7.5539 -7.5539 -6.9932 -6.9932 -6.9190 -6.9190 -6.7660 -6.7660 -3.2199 -3.2199 -2.4653 -2.4653 -2.3031 -2.3031 -1.4122 -1.4122 -0.8941 -0.8941 -0.6922 -0.6922 -0.5042 -0.5042 0.1002 0.1002 0.1522 0.1522 0.2845 0.2845 0.3552 0.3552 0.4838 0.4838 6.5448 6.5448 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 0.9998 0.9998 0.2786 0.2786 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4967 0.0000 ( 4759 PWs) bands (ev): -13.5090 -13.5090 -13.2955 -13.2955 -12.4607 -12.4607 -11.7978 -11.7978 -7.6949 -7.6949 -7.6019 -7.6019 -7.0562 -7.0562 -7.0041 -7.0041 -6.8033 -6.8033 -2.7980 -2.7980 -1.5481 -1.5481 -1.4809 -1.4809 -1.2950 -1.2950 -0.9748 -0.9748 -0.7002 -0.7002 -0.4998 -0.4998 -0.0777 -0.0777 0.1855 0.1855 0.2677 0.2677 0.4866 0.4866 0.5217 0.5217 6.3348 6.3348 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 0.9982 0.9982 0.5714 0.5714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4967 0.2451 ( 4772 PWs) bands (ev): -13.4573 -13.4573 -13.2928 -13.2928 -12.4575 -12.4575 -11.7832 -11.7832 -7.6580 -7.6580 -7.6078 -7.6078 -7.0393 -7.0393 -6.9592 -6.9592 -6.8259 -6.8259 -2.8823 -2.8823 -1.9306 -1.9306 -1.5279 -1.5279 -1.4334 -1.4334 -1.0061 -1.0061 -0.9333 -0.9333 -0.3825 -0.3825 0.0502 0.0502 0.2400 0.2400 0.3679 0.3679 0.4217 0.4217 0.5814 0.5814 6.4856 6.4856 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 0.9107 0.9107 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4967 0.4902 ( 4792 PWs) bands (ev): -13.3485 -13.3485 -13.2873 -13.2873 -12.4534 -12.4534 -11.7537 -11.7537 -7.6314 -7.6314 -7.5824 -7.5824 -7.0110 -7.0110 -6.8771 -6.8771 -6.8346 -6.8346 -3.1400 -3.1400 -2.3509 -2.3509 -2.2070 -2.2070 -1.4358 -1.4358 -0.8744 -0.8744 -0.8453 -0.8453 -0.4512 -0.4512 0.1365 0.1365 0.2631 0.2631 0.3589 0.3589 0.4959 0.4959 0.6407 0.6407 6.5040 6.5040 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 0.6519 0.6519 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4967-0.7352 ( 4792 PWs) bands (ev): -13.2947 -13.2947 -13.2805 -13.2805 -12.4531 -12.4531 -11.7388 -11.7388 -7.6425 -7.6425 -7.5525 -7.5525 -6.9918 -6.9918 -6.8987 -6.8987 -6.7655 -6.7655 -3.2983 -3.2983 -2.5625 -2.5625 -2.4440 -2.4440 -1.4529 -1.4529 -0.7904 -0.7904 -0.6985 -0.6985 -0.5501 -0.5501 0.1842 0.1842 0.2367 0.2367 0.3627 0.3627 0.4660 0.4660 0.6746 0.6746 6.3934 6.3934 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 0.9984 0.9984 0.9287 0.9287 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2467 0.0000 ( 4789 PWs) bands (ev): -13.5443 -13.5443 -13.2747 -13.2747 -12.4482 -12.4482 -11.7879 -11.7879 -7.6941 -7.6941 -7.5998 -7.5998 -7.0571 -7.0571 -6.9988 -6.9988 -6.7898 -6.7898 -2.9433 -2.9433 -1.5655 -1.5655 -1.4475 -1.4475 -1.2988 -1.2988 -1.2580 -1.2580 -0.6724 -0.6724 -0.4156 -0.4156 0.1277 0.1277 0.3041 0.3041 0.4119 0.4119 0.5045 0.5045 0.5292 0.5292 5.9856 5.9856 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 0.0839 0.0839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2467 0.2451 ( 4779 PWs) bands (ev): -13.4888 -13.4888 -13.2738 -13.2738 -12.4483 -12.4483 -11.7745 -11.7745 -7.6564 -7.6564 -7.6074 -7.6074 -7.0402 -7.0402 -6.9532 -6.9532 -6.8192 -6.8192 -2.9644 -2.9644 -1.9472 -1.9472 -1.5213 -1.5213 -1.3271 -1.3271 -1.1795 -1.1795 -0.8400 -0.8400 -0.4731 -0.4731 0.1925 0.1925 0.2309 0.2309 0.3217 0.3217 0.5022 0.5022 0.6471 0.6471 6.2618 6.2618 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 0.9970 0.9970 0.9520 0.9520 0.0246 0.0246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2467 0.4902 ( 4783 PWs) bands (ev): -13.3700 -13.3700 -13.2721 -13.2721 -12.4530 -12.4530 -11.7477 -11.7477 -7.6314 -7.6314 -7.5831 -7.5831 -7.0109 -7.0109 -6.8812 -6.8812 -6.8320 -6.8320 -3.0874 -3.0874 -2.3221 -2.3221 -2.1611 -2.1611 -1.2691 -1.2691 -1.0165 -1.0165 -0.7463 -0.7463 -0.6094 -0.6094 0.1405 0.1405 0.2076 0.2076 0.2556 0.2556 0.4205 0.4205 0.6361 0.6361 6.6269 6.6269 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 0.9999 0.9999 0.9910 0.9910 0.7640 0.7640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2467-0.7352 ( 4774 PWs) bands (ev): -13.3057 -13.3057 -13.2713 -13.2713 -12.4585 -12.4585 -11.7343 -11.7343 -7.6446 -7.6446 -7.5527 -7.5527 -6.9923 -6.9923 -6.9096 -6.9096 -6.7626 -6.7626 -3.1939 -3.1939 -2.4801 -2.4801 -2.4093 -2.4093 -1.2645 -1.2645 -0.9307 -0.9307 -0.6612 -0.6612 -0.6382 -0.6382 0.0721 0.0721 0.1840 0.1840 0.3313 0.3313 0.3654 0.3654 0.5035 0.5035 6.6547 6.6547 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 0.9984 0.9984 0.0123 0.0123 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0067 0.0000 ( 4742 PWs) bands (ev): -13.5306 -13.5306 -13.2917 -13.2917 -12.4475 -12.4475 -11.7860 -11.7860 -7.6937 -7.6937 -7.5992 -7.5992 -7.0569 -7.0569 -6.9978 -6.9978 -6.7881 -6.7881 -2.8754 -2.8754 -1.6858 -1.6858 -1.5320 -1.5320 -1.2696 -1.2696 -1.1266 -1.1266 -0.7050 -0.7050 -0.4943 -0.4943 0.1998 0.1998 0.2306 0.2306 0.3165 0.3165 0.5112 0.5112 0.6861 0.6861 6.1405 6.1405 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 0.9949 0.9949 0.9532 0.9532 0.0356 0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0067 0.2451 ( 4770 PWs) bands (ev): -13.4761 -13.4761 -13.2887 -13.2887 -12.4478 -12.4478 -11.7735 -11.7735 -7.6564 -7.6564 -7.6072 -7.6072 -7.0405 -7.0405 -6.9526 -6.9526 -6.8179 -6.8179 -2.9080 -2.9080 -1.8651 -1.8651 -1.6239 -1.6239 -1.3871 -1.3871 -1.1190 -1.1190 -1.0762 -1.0762 -0.3046 -0.3046 0.2124 0.2124 0.2388 0.2388 0.3810 0.3810 0.4625 0.4625 0.5974 0.5974 6.3939 6.3939 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 0.9872 0.9872 0.9176 0.9176 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0067 0.4902 ( 4784 PWs) bands (ev): -13.3596 -13.3596 -13.2829 -13.2829 -12.4527 -12.4527 -11.7480 -11.7480 -7.6313 -7.6313 -7.5840 -7.5840 -7.0117 -7.0117 -6.8808 -6.8808 -6.8329 -6.8329 -3.0643 -3.0643 -2.2153 -2.2153 -2.1754 -2.1754 -1.2570 -1.2570 -1.0828 -1.0828 -1.0737 -1.0737 -0.3744 -0.3744 0.1278 0.1278 0.2113 0.2113 0.2997 0.2997 0.4091 0.4091 0.6076 0.6076 6.6771 6.6771 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 0.9883 0.9883 0.1127 0.1127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0067-0.7352 ( 4792 PWs) bands (ev): -13.2968 -13.2968 -13.2802 -13.2802 -12.4581 -12.4581 -11.7349 -11.7349 -7.6450 -7.6450 -7.5539 -7.5539 -6.9936 -6.9936 -6.9097 -6.9097 -6.7645 -6.7645 -3.1848 -3.1848 -2.4918 -2.4918 -2.2971 -2.2971 -1.2339 -1.2339 -1.0326 -1.0326 -0.8033 -0.8033 -0.6108 -0.6108 0.1026 0.1026 0.1290 0.1290 0.2213 0.2213 0.4042 0.4042 0.6479 0.6479 6.6943 6.6943 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 0.9758 0.9758 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2433 0.0000 ( 4759 PWs) bands (ev): -13.5090 -13.5090 -13.2955 -13.2955 -12.4607 -12.4607 -11.7978 -11.7978 -7.6949 -7.6949 -7.6019 -7.6019 -7.0562 -7.0562 -7.0041 -7.0041 -6.8033 -6.8033 -2.7980 -2.7980 -1.5481 -1.5481 -1.4809 -1.4809 -1.2950 -1.2950 -0.9748 -0.9748 -0.7002 -0.7002 -0.4998 -0.4998 -0.0777 -0.0777 0.1855 0.1855 0.2677 0.2677 0.4866 0.4866 0.5217 0.5217 6.3348 6.3348 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 0.9982 0.9982 0.5714 0.5714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2433 0.2451 ( 4772 PWs) bands (ev): -13.4573 -13.4573 -13.2928 -13.2928 -12.4575 -12.4575 -11.7832 -11.7832 -7.6580 -7.6580 -7.6078 -7.6078 -7.0393 -7.0393 -6.9592 -6.9592 -6.8259 -6.8259 -2.8823 -2.8823 -1.9306 -1.9306 -1.5279 -1.5279 -1.4334 -1.4334 -1.0061 -1.0061 -0.9333 -0.9333 -0.3825 -0.3825 0.0502 0.0502 0.2400 0.2400 0.3679 0.3679 0.4217 0.4217 0.5814 0.5814 6.4856 6.4856 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 0.9107 0.9107 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2433 0.4902 ( 4792 PWs) bands (ev): -13.3485 -13.3485 -13.2873 -13.2873 -12.4534 -12.4534 -11.7537 -11.7537 -7.6314 -7.6314 -7.5824 -7.5824 -7.0110 -7.0110 -6.8771 -6.8771 -6.8346 -6.8346 -3.1400 -3.1400 -2.3509 -2.3509 -2.2070 -2.2070 -1.4358 -1.4358 -0.8744 -0.8744 -0.8453 -0.8453 -0.4512 -0.4512 0.1365 0.1365 0.2631 0.2631 0.3589 0.3589 0.4959 0.4959 0.6407 0.6407 6.5040 6.5040 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 0.6519 0.6519 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2433-0.7352 ( 4792 PWs) bands (ev): -13.2947 -13.2947 -13.2805 -13.2805 -12.4531 -12.4531 -11.7388 -11.7388 -7.6425 -7.6425 -7.5525 -7.5525 -6.9918 -6.9918 -6.8987 -6.8987 -6.7655 -6.7655 -3.2983 -3.2983 -2.5625 -2.5625 -2.4440 -2.4440 -1.4529 -1.4529 -0.7904 -0.7904 -0.6985 -0.6985 -0.5501 -0.5501 0.1842 0.1842 0.2367 0.2367 0.3627 0.3627 0.4660 0.4660 0.6746 0.6746 6.3934 6.3934 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 0.9984 0.9984 0.9287 0.9287 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5067 0.0000 ( 4780 PWs) bands (ev): -13.4859 -13.4859 -13.2998 -13.2998 -12.4757 -12.4757 -11.8087 -11.8087 -7.6966 -7.6966 -7.6047 -7.6047 -7.0559 -7.0559 -7.0115 -7.0115 -6.8159 -6.8159 -2.7123 -2.7123 -1.5002 -1.5002 -1.4350 -1.4350 -1.1636 -1.1636 -0.7394 -0.7394 -0.6667 -0.6667 -0.4950 -0.4950 -0.3533 -0.3533 -0.1460 -0.1460 0.2134 0.2134 0.4467 0.4467 0.4789 0.4789 6.5417 6.5417 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 0.9863 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5067 0.2451 ( 4754 PWs) bands (ev): -13.4370 -13.4370 -13.2979 -13.2979 -12.4682 -12.4682 -11.7924 -11.7924 -7.6595 -7.6595 -7.6083 -7.6083 -7.0377 -7.0377 -6.9668 -6.9668 -6.8328 -6.8328 -2.8551 -2.8551 -1.9218 -1.9218 -1.5404 -1.5404 -1.4817 -1.4817 -0.8877 -0.8877 -0.6927 -0.6927 -0.4972 -0.4972 -0.0068 -0.0068 0.1516 0.1516 0.3004 0.3004 0.4596 0.4596 0.4919 0.4919 6.5805 6.5805 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 0.9999 0.9999 0.1073 0.1073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5067 0.4902 ( 4796 PWs) bands (ev): -13.3348 -13.3348 -13.2941 -13.2941 -12.4542 -12.4542 -11.7595 -11.7595 -7.6315 -7.6315 -7.5806 -7.5806 -7.0102 -7.0102 -6.8713 -6.8713 -6.8387 -6.8387 -3.2063 -3.2063 -2.4063 -2.4063 -2.3044 -2.3044 -1.5400 -1.5400 -0.7209 -0.7209 -0.6667 -0.6667 -0.4856 -0.4856 0.2114 0.2114 0.2280 0.2280 0.4784 0.4784 0.5265 0.5265 0.6550 0.6550 6.3362 6.3362 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 0.9881 0.9881 0.9609 0.9609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5067-0.7352 ( 4816 PWs) bands (ev): -13.2924 -13.2924 -13.2811 -13.2811 -12.4480 -12.4480 -11.7427 -11.7427 -7.6406 -7.6406 -7.5509 -7.5509 -6.9907 -6.9907 -6.8869 -6.8869 -6.7665 -6.7665 -3.3950 -3.3950 -2.6439 -2.6439 -2.5659 -2.5659 -1.5751 -1.5751 -0.6532 -0.6532 -0.6179 -0.6179 -0.4725 -0.4725 0.2529 0.2529 0.2984 0.2984 0.4902 0.4902 0.5515 0.5515 0.7471 0.7471 6.1195 6.1195 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 0.7984 0.7984 0.1221 0.1221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.2716 ev ! total energy = -209.66987940 Ry Harris-Foulkes estimate = -209.66987941 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.15016182 Ry hartree contribution = 68.50993687 Ry xc contribution = -54.78087354 Ry ewald contribution = -119.24781066 Ry smearing contrib. (-TS) = -0.00097025 Ry convergence has been achieved in 10 iterations Writing output data file CdxNClx2.save init_run : 1.77s CPU 2.22s WALL ( 1 calls) electrons : 37.63s CPU 42.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.96s CPU 1.13s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 28.30s CPU 30.12s WALL ( 11 calls) sum_band : 7.43s CPU 8.67s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.12s WALL ( 11 calls) newd : 1.81s CPU 3.18s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.14s WALL ( 920 calls) cegterg : 26.25s CPU 26.72s WALL ( 440 calls) Called by sum_band: sum_band:bec : 1.55s CPU 1.46s WALL ( 440 calls) addusdens : 1.57s CPU 2.73s WALL ( 11 calls) Called by *egterg: h_psi : 17.54s CPU 17.97s WALL ( 1506 calls) s_psi : 1.20s CPU 1.17s WALL ( 1506 calls) g_psi : 0.02s CPU 0.05s WALL ( 1026 calls) cdiaghg : 5.62s CPU 5.69s WALL ( 1426 calls) cegterg:over : 0.81s CPU 0.79s WALL ( 1026 calls) cegterg:upda : 0.66s CPU 0.65s WALL ( 1026 calls) cegterg:last : 0.26s CPU 0.28s WALL ( 440 calls) cdiaghg:chol : 0.28s CPU 0.36s WALL ( 1426 calls) cdiaghg:inve : 0.16s CPU 0.15s WALL ( 1426 calls) cdiaghg:para : 0.37s CPU 0.34s WALL ( 2852 calls) Called by h_psi: h_psi:vloc : 14.80s CPU 15.26s WALL ( 1506 calls) h_psi:vnl : 2.67s CPU 2.66s WALL ( 1506 calls) add_vuspsi : 1.26s CPU 1.33s WALL ( 1506 calls) General routines calbec : 1.84s CPU 1.79s WALL ( 1946 calls) fft : 0.32s CPU 0.34s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 15.39s CPU 15.86s WALL ( 235340 calls) interpolate : 0.08s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 7.12s CPU 7.41s WALL ( 235763 calls) PWSCF : 43.08s CPU 53.56s WALL This run was terminated on: 16:44:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=