Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:40:41 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 43 31 8 3371 2011 288 Max 44 32 9 3386 2039 299 Sum 3157 2243 615 243331 145807 21001 bravais-lattice index = 14 lattice parameter (alat) = 11.6479 a.u. unit-cell volume = 3458.5850 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 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)= 11.647893 celldm(2)= 1.130877 celldm(3)= 1.935267 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.130877 0.000000 ) a(3) = ( 0.000000 0.000000 1.935267 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.884269 -0.000000 ) b(3) = ( 0.000000 0.000000 0.516725 ) 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 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 PseudoPot. # 3 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Rb 9.00 85.46780 Rb( 1.00) Cu 11.00 63.54600 Cu( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5654385 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9676336 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5654385 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9676336 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5654385 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9676336 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5654385 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9676336 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 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 0.1722415), wk = 0.0555556 k( 3) = ( 0.0000000 0.2947565 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2947565 0.1722415), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1722415), wk = 0.1111111 k( 7) = ( 0.2500000 0.2947565 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2947565 0.1722415), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1722415), wk = 0.0555556 k( 11) = ( -0.5000000 0.2947565 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2947565 0.1722415), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 243331 G-vectors FFT dimensions: ( 60, 72, 120) Smooth grid: 145807 G-vectors FFT dimensions: ( 54, 60, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.56 Mb ( 522, 196) NL pseudopotentials 2.71 Mb ( 261, 680) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.03 Mb ( 3382) G-vector shells 0.01 Mb ( 1713) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.24 Mb ( 522, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 4.07 Mb ( 680, 2, 196) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 163.90760, renormalised to 164.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 79.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.55E-04, avg # of iterations = 3.4 total cpu time spent up to now is 47.0 secs total energy = -1143.85207043 Ry Harris-Foulkes estimate = -1144.73674489 Ry estimated scf accuracy < 1.12295852 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-04, avg # of iterations = 5.1 total cpu time spent up to now is 71.6 secs total energy = -1143.65852616 Ry Harris-Foulkes estimate = -1145.80021675 Ry estimated scf accuracy < 6.12747094 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-04, avg # of iterations = 3.0 total cpu time spent up to now is 92.0 secs total energy = -1144.51726130 Ry Harris-Foulkes estimate = -1144.53074504 Ry estimated scf accuracy < 0.02925613 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 9.0 total cpu time spent up to now is 123.6 secs total energy = -1144.52439058 Ry Harris-Foulkes estimate = -1144.52522688 Ry estimated scf accuracy < 0.00303514 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 5.3 total cpu time spent up to now is 147.6 secs total energy = -1144.52488051 Ry Harris-Foulkes estimate = -1144.52554499 Ry estimated scf accuracy < 0.00156967 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 164.8 secs total energy = -1144.52516427 Ry Harris-Foulkes estimate = -1144.52526198 Ry estimated scf accuracy < 0.00027970 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 2.0 total cpu time spent up to now is 181.0 secs total energy = -1144.52521267 Ry Harris-Foulkes estimate = -1144.52521347 Ry estimated scf accuracy < 0.00000679 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 200.2 secs total energy = -1144.52521477 Ry Harris-Foulkes estimate = -1144.52521493 Ry estimated scf accuracy < 0.00000106 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-10, avg # of iterations = 2.0 total cpu time spent up to now is 217.7 secs total energy = -1144.52521504 Ry Harris-Foulkes estimate = -1144.52521502 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 2.5 total cpu time spent up to now is 237.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18241 PWs) bands (ev): -21.7050 -21.7050 -21.7032 -21.7032 -21.7013 -21.7013 -21.6998 -21.6998 -11.3421 -11.3421 -11.2690 -11.2690 -10.8993 -10.8993 -10.8930 -10.8930 -10.4876 -10.4876 -10.4562 -10.4562 -10.4390 -10.4390 -10.3961 -10.3961 -10.3755 -10.3755 -10.3713 -10.3713 -10.2499 -10.2499 -10.2425 -10.2425 -6.4504 -6.4504 -6.4028 -6.4028 -6.4001 -6.4001 -6.3899 -6.3899 -5.6000 -5.6000 -5.5945 -5.5945 -5.5619 -5.5619 -5.5403 -5.5403 -5.5362 -5.5362 -5.5244 -5.5244 -5.5068 -5.5068 -5.4941 -5.4941 -1.6125 -1.6125 -1.1624 -1.1624 -1.0700 -1.0700 -1.0641 -1.0641 -0.5195 -0.5195 -0.4189 -0.4189 -0.1744 -0.1744 -0.1431 -0.1431 -0.0630 -0.0630 0.0017 0.0017 0.1821 0.1821 0.1882 0.1882 0.2001 0.2001 0.2488 0.2488 0.3985 0.3985 0.4633 0.4633 0.5522 0.5522 0.5758 0.5758 0.6445 0.6445 0.7324 0.7324 0.8543 0.8543 0.8942 0.8942 0.9265 0.9265 0.9308 0.9308 0.9632 0.9632 0.9856 0.9856 1.4397 1.4397 1.4651 1.4651 1.6595 1.6595 1.6964 1.6964 1.7743 1.7743 1.8149 1.8149 1.8980 1.8980 1.9253 1.9253 2.0037 2.0037 2.1003 2.1003 2.1624 2.1624 2.1794 2.1794 2.1934 2.1934 2.2295 2.2295 2.2488 2.2488 2.2804 2.2804 2.3387 2.3387 2.4013 2.4013 2.4167 2.4167 2.4837 2.4837 2.5810 2.5810 2.6525 2.6525 3.1537 3.1537 3.2102 3.2102 3.2644 3.2644 3.2946 3.2946 3.4369 3.4369 3.8090 3.8090 3.8521 3.8521 3.9356 3.9356 7.5771 7.5771 8.6985 8.6985 9.0266 9.0266 9.0636 9.0636 9.4753 9.4753 9.7239 9.7239 9.9159 9.9159 10.1316 10.1316 10.3782 10.3782 10.4237 10.4237 10.4428 10.4428 10.4557 10.4557 10.4622 10.4622 10.4945 10.4945 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1722 ( 18224 PWs) bands (ev): -21.7047 -21.7047 -21.7038 -21.7038 -21.7007 -21.7007 -21.7001 -21.7001 -11.3262 -11.3262 -11.2900 -11.2900 -10.8935 -10.8935 -10.8912 -10.8912 -10.4892 -10.4892 -10.4607 -10.4607 -10.4229 -10.4229 -10.3912 -10.3912 -10.3842 -10.3842 -10.3809 -10.3809 -10.2477 -10.2477 -10.2441 -10.2441 -6.4395 -6.4395 -6.4165 -6.4165 -6.3963 -6.3963 -6.3903 -6.3903 -5.5910 -5.5910 -5.5764 -5.5764 -5.5727 -5.5727 -5.5416 -5.5416 -5.5357 -5.5357 -5.5275 -5.5275 -5.5150 -5.5150 -5.4993 -5.4993 -1.5178 -1.5178 -1.2968 -1.2968 -1.0684 -1.0684 -1.0654 -1.0654 -0.4865 -0.4865 -0.4368 -0.4368 -0.1482 -0.1482 -0.1264 -0.1264 -0.0906 -0.0906 -0.0559 -0.0559 0.1831 0.1831 0.1877 0.1877 0.2001 0.2001 0.2329 0.2329 0.4551 0.4551 0.5238 0.5238 0.5343 0.5343 0.6137 0.6137 0.6441 0.6441 0.7607 0.7607 0.7785 0.7785 0.8439 0.8439 0.9102 0.9102 0.9355 0.9355 0.9804 0.9804 0.9857 0.9857 1.5678 1.5678 1.5956 1.5956 1.6643 1.6643 1.7150 1.7150 1.7874 1.7874 1.8105 1.8105 1.8448 1.8448 1.8994 1.8994 1.9237 1.9237 2.0083 2.0083 2.1591 2.1591 2.1660 2.1660 2.1904 2.1904 2.1952 2.1952 2.2418 2.2418 2.2527 2.2527 2.3803 2.3803 2.4188 2.4188 2.4545 2.4545 2.5161 2.5161 2.5676 2.5676 2.5886 2.5886 3.1750 3.1750 3.2033 3.2033 3.2687 3.2687 3.2853 3.2853 3.5512 3.5512 3.7966 3.7966 3.8191 3.8191 3.8447 3.8447 7.8590 7.8590 8.5205 8.5205 8.7796 8.7796 8.9448 8.9448 9.7285 9.7285 9.7898 9.7898 10.0974 10.0974 10.3581 10.3582 10.4960 10.4960 10.5049 10.5049 10.5196 10.5197 10.5209 10.5209 10.5668 10.5668 10.6504 10.6506 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2948-0.0000 ( 18248 PWs) bands (ev): -21.7040 -21.7040 -21.7023 -21.7023 -21.7021 -21.7021 -21.7006 -21.7006 -11.3182 -11.3182 -11.2800 -11.2800 -10.9040 -10.9040 -10.9008 -10.9008 -10.4994 -10.4994 -10.4417 -10.4417 -10.4136 -10.4136 -10.4009 -10.4009 -10.3682 -10.3682 -10.3561 -10.3561 -10.2936 -10.2936 -10.2858 -10.2858 -6.4246 -6.4246 -6.3987 -6.3987 -6.3939 -6.3939 -6.3879 -6.3879 -5.5760 -5.5760 -5.5541 -5.5541 -5.5469 -5.5469 -5.5396 -5.5396 -5.5304 -5.5304 -5.5103 -5.5103 -5.5034 -5.5034 -5.5023 -5.5023 -1.4083 -1.4083 -1.1513 -1.1513 -1.1170 -1.1170 -1.1148 -1.1148 -0.4445 -0.4445 -0.2814 -0.2814 -0.2766 -0.2766 -0.1261 -0.1261 -0.0709 -0.0709 -0.0037 -0.0037 0.1319 0.1319 0.1517 0.1517 0.1586 0.1586 0.1977 0.1977 0.4566 0.4566 0.4969 0.4969 0.5557 0.5557 0.6053 0.6053 0.6620 0.6620 0.6907 0.6907 0.8279 0.8279 0.8680 0.8680 0.9262 0.9262 0.9486 0.9486 1.0123 1.0123 1.0657 1.0657 1.4821 1.4821 1.6150 1.6150 1.6462 1.6462 1.7051 1.7051 1.7205 1.7205 1.7320 1.7320 1.7571 1.7571 1.8035 1.8035 1.8395 1.8395 1.9273 1.9273 1.9301 1.9301 2.0427 2.0427 2.1838 2.1838 2.1931 2.1931 2.2111 2.2111 2.2326 2.2326 2.3631 2.3631 2.4511 2.4511 2.4821 2.4821 2.4889 2.4889 2.5729 2.5729 2.5831 2.5831 3.1730 3.1730 3.1992 3.1992 3.2737 3.2737 3.2908 3.2908 3.6062 3.6062 3.6185 3.6185 3.6626 3.6626 3.8910 3.8910 8.3303 8.3303 8.6901 8.6901 8.7897 8.7897 9.4308 9.4308 9.9849 9.9849 10.0413 10.0413 10.2344 10.2344 10.2602 10.2602 10.4417 10.4417 10.5252 10.5252 10.6328 10.6328 10.7105 10.7105 10.7694 10.7694 11.0063 11.0066 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.9890 0.9890 0.7786 0.7786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2948 0.1722 ( 18257 PWs) bands (ev): -21.7038 -21.7038 -21.7031 -21.7031 -21.7014 -21.7014 -21.7008 -21.7008 -11.3095 -11.3095 -11.2904 -11.2904 -10.9026 -10.9026 -10.9011 -10.9011 -10.4796 -10.4796 -10.4462 -10.4462 -10.4150 -10.4150 -10.4132 -10.4132 -10.3678 -10.3678 -10.3627 -10.3627 -10.2886 -10.2886 -10.2857 -10.2857 -6.4207 -6.4207 -6.4023 -6.4023 -6.3946 -6.3946 -6.3877 -6.3877 -5.5763 -5.5763 -5.5576 -5.5576 -5.5414 -5.5414 -5.5349 -5.5349 -5.5319 -5.5319 -5.5139 -5.5139 -5.5061 -5.5061 -5.5000 -5.5000 -1.3628 -1.3628 -1.2446 -1.2446 -1.1081 -1.1081 -1.0999 -1.0999 -0.4034 -0.4034 -0.3208 -0.3208 -0.2105 -0.2105 -0.1408 -0.1408 -0.0681 -0.0681 -0.0383 -0.0383 0.1272 0.1272 0.1294 0.1294 0.1705 0.1705 0.1884 0.1884 0.5170 0.5170 0.5246 0.5246 0.5517 0.5517 0.6017 0.6017 0.6627 0.6627 0.6809 0.6809 0.8228 0.8228 0.8907 0.8907 0.8993 0.8993 0.9236 0.9236 1.0130 1.0130 1.0496 1.0496 1.4573 1.4573 1.5433 1.5433 1.6499 1.6499 1.6971 1.6971 1.7231 1.7231 1.7322 1.7322 1.7848 1.7848 1.8041 1.8041 1.9058 1.9058 1.9184 1.9184 1.9447 1.9447 2.1145 2.1145 2.1772 2.1772 2.1928 2.1928 2.2162 2.2162 2.2271 2.2271 2.3784 2.3784 2.4110 2.4110 2.4518 2.4518 2.4604 2.4604 2.5892 2.5892 2.6007 2.6007 3.1727 3.1727 3.1879 3.1879 3.2647 3.2647 3.2725 3.2725 3.5576 3.5576 3.5737 3.5737 3.7883 3.7883 3.8894 3.8894 8.5077 8.5077 8.7129 8.7129 8.7926 8.7926 9.0366 9.0366 9.8804 9.8804 9.9294 9.9294 10.2019 10.2019 10.3238 10.3238 10.5880 10.5880 10.6620 10.6620 10.7142 10.7142 10.7859 10.7859 10.8177 10.8177 11.1279 11.1281 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9996 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 18233 PWs) bands (ev): -21.7042 -21.7042 -21.7028 -21.7028 -21.7015 -21.7015 -21.7005 -21.7005 -11.2757 -11.2757 -11.2001 -11.2001 -10.9490 -10.9490 -10.9225 -10.9225 -10.5236 -10.5236 -10.5202 -10.5202 -10.4638 -10.4638 -10.4194 -10.4194 -10.3434 -10.3434 -10.3407 -10.3407 -10.2497 -10.2497 -10.2487 -10.2487 -6.4437 -6.4437 -6.4094 -6.4094 -6.3987 -6.3987 -6.3895 -6.3895 -5.5952 -5.5952 -5.5816 -5.5816 -5.5581 -5.5581 -5.5463 -5.5463 -5.5409 -5.5409 -5.5341 -5.5341 -5.5066 -5.5066 -5.4959 -5.4959 -1.4933 -1.4933 -1.1065 -1.1065 -1.0835 -1.0835 -0.9282 -0.9282 -0.3949 -0.3949 -0.3400 -0.3400 -0.1965 -0.1965 -0.0941 -0.0941 -0.0468 -0.0468 -0.0286 -0.0286 -0.0020 -0.0020 0.0660 0.0660 0.0869 0.0869 0.1459 0.1459 0.3182 0.3182 0.3317 0.3317 0.4532 0.4532 0.5171 0.5171 0.5765 0.5765 0.6911 0.6911 0.7844 0.7844 0.7856 0.7856 1.0237 1.0237 1.1436 1.1436 1.2400 1.2400 1.2633 1.2633 1.3445 1.3445 1.3853 1.3853 1.5394 1.5394 1.7432 1.7432 1.7884 1.7884 1.8964 1.8964 1.9688 1.9688 2.0141 2.0141 2.0518 2.0518 2.1265 2.1265 2.1645 2.1645 2.1964 2.1964 2.2198 2.2198 2.2542 2.2542 2.2743 2.2743 2.3238 2.3238 2.3716 2.3716 2.4093 2.4093 2.4355 2.4355 2.4844 2.4844 2.5677 2.5677 2.5842 2.5842 3.1382 3.1382 3.1635 3.1635 3.2414 3.2414 3.2576 3.2576 3.4619 3.4619 3.7528 3.7528 3.7617 3.7617 3.8544 3.8544 8.1603 8.1603 8.4110 8.4110 9.0621 9.0621 9.1311 9.1311 9.5357 9.5357 9.6363 9.6363 9.6371 9.6371 9.7644 9.7644 10.1031 10.1031 10.3282 10.3282 10.3827 10.3827 10.4926 10.4926 10.5518 10.5518 10.6501 10.6501 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0046 0.0046 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1722 ( 18215 PWs) bands (ev): -21.7039 -21.7039 -21.7033 -21.7033 -21.7011 -21.7011 -21.7007 -21.7007 -11.2594 -11.2594 -11.2220 -11.2220 -10.9408 -10.9408 -10.9268 -10.9268 -10.5252 -10.5252 -10.4874 -10.4874 -10.4766 -10.4766 -10.4333 -10.4333 -10.3447 -10.3447 -10.3430 -10.3430 -10.2492 -10.2492 -10.2487 -10.2487 -6.4337 -6.4337 -6.4106 -6.4106 -6.4043 -6.4043 -6.3921 -6.3921 -5.5829 -5.5829 -5.5705 -5.5705 -5.5631 -5.5631 -5.5468 -5.5468 -5.5404 -5.5404 -5.5281 -5.5281 -5.5235 -5.5235 -5.5044 -5.5044 -1.4066 -1.4066 -1.2052 -1.2052 -1.0643 -1.0643 -0.9756 -0.9756 -0.3787 -0.3787 -0.3487 -0.3487 -0.1696 -0.1696 -0.1146 -0.1146 -0.0522 -0.0522 -0.0229 -0.0229 0.0180 0.0180 0.0568 0.0568 0.0865 0.0865 0.1221 0.1221 0.3418 0.3418 0.3792 0.3792 0.4265 0.4265 0.4800 0.4800 0.5943 0.5943 0.6490 0.6490 0.7795 0.7795 0.7838 0.7838 1.0995 1.0995 1.1862 1.1862 1.2093 1.2093 1.2503 1.2503 1.3570 1.3570 1.3783 1.3783 1.6478 1.6478 1.8100 1.8100 1.8298 1.8298 1.8730 1.8730 1.8945 1.8945 1.9896 1.9896 2.0193 2.0193 2.0643 2.0643 2.1696 2.1696 2.1885 2.1885 2.2106 2.2106 2.2304 2.2304 2.2968 2.2968 2.3179 2.3179 2.3722 2.3722 2.4221 2.4221 2.4459 2.4459 2.4997 2.4997 2.5375 2.5375 2.5551 2.5551 3.1630 3.1630 3.1858 3.1858 3.2273 3.2273 3.2440 3.2440 3.5448 3.5448 3.7358 3.7358 3.7503 3.7503 3.7613 3.7613 8.3907 8.3907 8.5548 8.5548 8.8431 8.8431 8.9146 8.9146 9.5341 9.5341 9.5708 9.5708 9.8711 9.8711 9.8870 9.8870 10.1765 10.1765 10.3567 10.3567 10.3770 10.3771 10.5376 10.5377 10.6136 10.6136 10.7169 10.7198 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0160 0.0160 0.0055 0.0055 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2948-0.0000 ( 18216 PWs) bands (ev): -21.7034 -21.7034 -21.7022 -21.7022 -21.7021 -21.7021 -21.7010 -21.7010 -11.2528 -11.2528 -11.2129 -11.2129 -10.9484 -10.9484 -10.9353 -10.9353 -10.5064 -10.5064 -10.4657 -10.4657 -10.4296 -10.4296 -10.4159 -10.4159 -10.3902 -10.3902 -10.3485 -10.3485 -10.3038 -10.3038 -10.2930 -10.2930 -6.4186 -6.4186 -6.3996 -6.3996 -6.3919 -6.3919 -6.3890 -6.3890 -5.5644 -5.5644 -5.5518 -5.5518 -5.5432 -5.5432 -5.5376 -5.5376 -5.5307 -5.5307 -5.5176 -5.5176 -5.5061 -5.5061 -5.5036 -5.5036 -1.3081 -1.3081 -1.0704 -1.0704 -1.0636 -1.0636 -0.9326 -0.9326 -0.4043 -0.4043 -0.3144 -0.3144 -0.2337 -0.2337 -0.1283 -0.1283 -0.0596 -0.0596 -0.0422 -0.0422 -0.0083 -0.0083 0.0417 0.0417 0.0639 0.0639 0.0973 0.0973 0.2636 0.2636 0.3627 0.3627 0.5178 0.5178 0.5610 0.5610 0.6240 0.6240 0.6600 0.6600 0.7711 0.7711 0.8209 0.8209 1.0539 1.0539 1.1047 1.1047 1.1476 1.1476 1.2601 1.2601 1.3408 1.3408 1.3907 1.3907 1.5924 1.5924 1.7775 1.7775 1.8078 1.8078 1.8133 1.8133 1.8544 1.8544 1.8715 1.8715 1.9447 1.9447 1.9995 1.9995 2.0150 2.0150 2.1140 2.1140 2.1839 2.1839 2.2238 2.2238 2.2796 2.2796 2.3231 2.3231 2.3617 2.3617 2.4269 2.4269 2.4491 2.4491 2.4988 2.4988 2.5432 2.5432 2.5835 2.5835 3.1302 3.1302 3.1481 3.1481 3.1966 3.1966 3.2334 3.2334 3.5581 3.5581 3.6197 3.6197 3.6618 3.6618 3.8189 3.8189 8.6308 8.6308 8.7340 8.7340 9.0291 9.0291 9.3191 9.3191 9.8347 9.8347 9.8935 9.8935 9.9683 9.9683 10.0732 10.0732 10.1517 10.1517 10.4387 10.4387 10.6518 10.6518 10.7980 10.7980 10.8399 10.8399 10.9500 10.9503 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9880 0.9880 0.7889 0.7889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2948 0.1722 ( 18222 PWs) bands (ev): -21.7033 -21.7033 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2.0392 2.1621 2.1621 2.1950 2.1950 2.2183 2.2183 2.2726 2.2726 2.3170 2.3170 2.3546 2.3546 2.3966 2.3966 2.4258 2.4258 2.4948 2.4948 2.5575 2.5575 2.5944 2.5944 3.1263 3.1263 3.1380 3.1380 3.1976 3.1976 3.2148 3.2148 3.5249 3.5249 3.6348 3.6348 3.7147 3.7147 3.8162 3.8162 8.7026 8.7026 8.8314 8.8314 8.9430 8.9430 9.1699 9.1699 9.7855 9.7855 9.9233 9.9233 9.9534 9.9534 10.0525 10.0525 10.1961 10.1961 10.4579 10.4579 10.6649 10.6649 10.7550 10.7550 10.8937 10.8937 10.9466 10.9466 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 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2.3645 2.3645 2.3645 2.3888 2.3888 2.3888 2.3888 2.4904 2.4904 2.4904 2.4904 2.5236 2.5236 2.5236 2.5236 3.0797 3.0797 3.0797 3.0797 3.2041 3.2041 3.2041 3.2041 3.5808 3.5808 3.5808 3.5808 3.7313 3.7313 3.7313 3.7313 8.6238 8.6238 8.6238 8.6238 9.1934 9.1934 9.1934 9.1934 9.4773 9.4773 9.4773 9.4773 9.6639 9.6639 9.6639 9.6639 9.6939 9.6939 9.6939 9.6939 10.3055 10.3055 10.3056 10.3056 10.6063 10.6064 10.6065 10.6065 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 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2.5003 2.5003 2.5173 2.5173 2.5173 2.5173 3.1176 3.1176 3.1176 3.1176 3.1800 3.1800 3.1800 3.1800 3.6053 3.6053 3.6053 3.6053 3.6796 3.6796 3.6796 3.6796 8.7648 8.7648 8.7648 8.7648 9.0561 9.0561 9.0561 9.0561 9.6480 9.6480 9.6480 9.6480 9.7103 9.7103 9.7103 9.7103 9.8085 9.8085 9.8085 9.8085 10.1634 10.1634 10.1634 10.1634 10.4321 10.4324 10.4325 10.4326 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 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3.0912 3.1132 3.1132 3.1145 3.1145 3.5548 3.5548 3.5595 3.5595 3.6999 3.6999 3.7019 3.7019 8.8956 8.8956 8.8964 8.8964 9.2400 9.2400 9.2432 9.2432 9.8860 9.8860 9.8930 9.8930 9.9829 9.9829 9.9918 9.9918 10.0841 10.0841 10.0891 10.0891 10.3672 10.3672 10.3755 10.3755 10.6137 10.6137 10.6143 10.6144 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 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-10.3270 -10.3270 -10.3266 -10.3266 -6.4045 -6.4045 -6.4035 -6.4035 -6.3934 -6.3934 -6.3923 -6.3923 -5.5533 -5.5533 -5.5528 -5.5528 -5.5355 -5.5355 -5.5354 -5.5354 -5.5266 -5.5266 -5.5255 -5.5255 -5.5095 -5.5095 -5.5073 -5.5073 -1.0707 -1.0707 -1.0703 -1.0703 -0.9469 -0.9469 -0.9441 -0.9441 -0.2415 -0.2415 -0.2330 -0.2330 -0.2088 -0.2088 -0.2046 -0.2046 -0.1190 -0.1190 -0.1174 -0.1174 -0.0448 -0.0448 -0.0338 -0.0338 0.1183 0.1183 0.1194 0.1194 0.1681 0.1681 0.1797 0.1797 0.4171 0.4171 0.4195 0.4195 0.5765 0.5765 0.5770 0.5770 0.8135 0.8135 0.8140 0.8140 0.8913 0.8913 0.8919 0.8919 1.2931 1.2931 1.2950 1.2950 1.3725 1.3725 1.3848 1.3848 1.7469 1.7469 1.7533 1.7533 1.8236 1.8236 1.8273 1.8273 2.0245 2.0245 2.0268 2.0268 2.1025 2.1025 2.1175 2.1175 2.1549 2.1549 2.1601 2.1601 2.2060 2.2060 2.2264 2.2264 2.3284 2.3284 2.3333 2.3333 2.3884 2.3884 2.3907 2.3907 2.4545 2.4545 2.4649 2.4649 2.5445 2.5445 2.5598 2.5598 3.0703 3.0703 3.0717 3.0717 3.1152 3.1152 3.1155 3.1155 3.5739 3.5739 3.5766 3.5766 3.7024 3.7024 3.7031 3.7031 8.9571 8.9571 8.9572 8.9572 9.1812 9.1812 9.1830 9.1830 9.8329 9.8329 9.8339 9.8339 9.9980 9.9980 10.0002 10.0002 10.1394 10.1394 10.1412 10.1412 10.3667 10.3667 10.3702 10.3702 10.5152 10.5152 10.5158 10.5158 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9995 0.9995 0.1586 0.1586 0.1523 0.1523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.6797 ev ! total energy = -1144.52521505 Ry Harris-Foulkes estimate = -1144.52521505 Ry estimated scf accuracy < 7.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -492.57286795 Ry hartree contribution = 351.46278690 Ry xc contribution = -386.05877284 Ry ewald contribution = -617.35547427 Ry smearing contrib. (-TS) = -0.00088688 Ry convergence has been achieved in 10 iterations Writing output data file RbCuCl3.save init_run : 6.68s CPU 6.94s WALL ( 1 calls) electrons : 224.92s CPU 226.61s WALL ( 1 calls) Called by init_run: wfcinit : 6.03s CPU 6.12s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 196.53s CPU 197.86s WALL ( 11 calls) sum_band : 25.26s CPU 25.50s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.10s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.09s WALL ( 11 calls) newd : 3.13s CPU 3.16s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.43s WALL ( 276 calls) cegterg : 189.48s CPU 190.73s WALL ( 132 calls) Called by sum_band: sum_band:bec : 3.45s CPU 3.42s WALL ( 132 calls) addusdens : 1.60s CPU 1.61s WALL ( 11 calls) Called by *egterg: h_psi : 109.18s CPU 110.38s WALL ( 658 calls) s_psi : 18.86s CPU 18.83s WALL ( 658 calls) g_psi : 0.14s CPU 0.14s WALL ( 514 calls) cdiaghg : 45.54s CPU 45.66s WALL ( 634 calls) cegterg:over : 8.17s CPU 8.22s WALL ( 514 calls) cegterg:upda : 6.11s CPU 6.08s WALL ( 514 calls) cegterg:last : 2.35s CPU 2.36s WALL ( 132 calls) cdiaghg:chol : 2.24s CPU 2.22s WALL ( 634 calls) cdiaghg:inve : 1.72s CPU 1.74s WALL ( 634 calls) cdiaghg:para : 3.54s CPU 3.60s WALL ( 1268 calls) Called by h_psi: h_psi:vloc : 80.26s CPU 81.36s WALL ( 658 calls) h_psi:vnl : 28.64s CPU 28.70s WALL ( 658 calls) add_vuspsi : 15.09s CPU 15.10s WALL ( 658 calls) General routines calbec : 18.40s CPU 18.45s WALL ( 790 calls) fft : 0.26s CPU 0.27s WALL ( 335 calls) ffts : 0.05s CPU 0.05s WALL ( 88 calls) fftw : 91.31s CPU 92.65s WALL ( 332752 calls) interpolate : 0.12s CPU 0.13s WALL ( 88 calls) Parallel routines fft_scatter : 54.84s CPU 55.52s WALL ( 333175 calls) PWSCF : 4m 2.86s CPU 4m 8.24s WALL This run was terminated on: 6:44:49 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=