Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12:46:13 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 81 60 16 4233 2680 400 Max 82 61 17 4238 2707 407 Sum 5875 4337 1223 304971 193823 29141 bravais-lattice index = 14 lattice parameter (alat) = 15.0559 a.u. unit-cell volume = 2005.1255 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 433.0000 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)= 15.055890 celldm(2)= 1.000000 celldm(3)= 0.780459 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.658264 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.658264 0.752787 0.000000 ) a(3) = ( 0.000000 0.000000 0.780459 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.874436 -0.000000 ) b(2) = ( 0.000000 1.328397 -0.000000 ) b(3) = ( 0.000000 0.000000 1.281297 ) PseudoPot. # 1 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential P 5.00 30.97380 P( 1.00) Pt 10.00 195.08400 Pt( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3902295 ) 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 ) ( -0.3902295 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3203243), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6406486), wk = 0.0156250 k( 4) = ( 0.0000000 0.3320992 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.3320992 0.3203243), wk = 0.0625000 k( 6) = ( 0.0000000 0.3320992 -0.6406486), wk = 0.0312500 k( 7) = ( 0.0000000 -0.6641985 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.6641985 0.3203243), wk = 0.0312500 k( 9) = ( 0.0000000 -0.6641985 -0.6406486), wk = 0.0156250 k( 10) = ( 0.2500000 0.2186090 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2186090 0.3203243), wk = 0.0625000 k( 12) = ( 0.2500000 0.2186090 -0.6406486), wk = 0.0312500 k( 13) = ( 0.2500000 0.5507082 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.5507082 0.3203243), wk = 0.0625000 k( 15) = ( 0.2500000 0.5507082 -0.6406486), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4455895 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4455895 0.3203243), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4455895 -0.6406486), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1134902 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1134902 0.3203243), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1134902 -0.6406486), wk = 0.0312500 k( 22) = ( -0.5000000 -0.4372180 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.4372180 0.3203243), wk = 0.0312500 k( 24) = ( -0.5000000 -0.4372180 -0.6406486), wk = 0.0156250 k( 25) = ( -0.5000000 -0.1051188 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.1051188 0.3203243), wk = 0.0625000 k( 27) = ( -0.5000000 -0.1051188 -0.6406486), wk = 0.0312500 k( 28) = ( -0.5000000 -1.1014165 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -1.1014165 0.3203243), wk = 0.0312500 k( 30) = ( -0.5000000 -1.1014165 -0.6406486), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 304971 G-vectors FFT dimensions: ( 100, 100, 80) Smooth grid: 193823 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.96 Mb ( 686, 92) NL pseudopotentials 2.37 Mb ( 343, 452) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.03 Mb ( 4235) G-vector shells 0.02 Mb ( 2158) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.85 Mb ( 686, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 1.27 Mb ( 452, 2, 92) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 75.84626, renormalised to 76.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 151.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 36.7 secs total energy = -344.18319983 Ry Harris-Foulkes estimate = -344.79764305 Ry estimated scf accuracy < 0.84789887 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 3.7 total cpu time spent up to now is 62.9 secs total energy = -344.18032447 Ry Harris-Foulkes estimate = -344.90155773 Ry estimated scf accuracy < 1.58137429 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 3.2 total cpu time spent up to now is 84.5 secs total energy = -344.42508278 Ry Harris-Foulkes estimate = -344.65345368 Ry estimated scf accuracy < 0.74655060 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-04, avg # of iterations = 2.4 total cpu time spent up to now is 104.4 secs total energy = -344.55439753 Ry Harris-Foulkes estimate = -344.56637125 Ry estimated scf accuracy < 0.04727377 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-05, avg # of iterations = 7.2 total cpu time spent up to now is 130.3 secs total energy = -344.55838765 Ry Harris-Foulkes estimate = -344.56077374 Ry estimated scf accuracy < 0.00957087 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 5.3 total cpu time spent up to now is 152.0 secs total energy = -344.55938750 Ry Harris-Foulkes estimate = -344.55948434 Ry estimated scf accuracy < 0.00026508 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 6.2 total cpu time spent up to now is 183.6 secs total energy = -344.55952052 Ry Harris-Foulkes estimate = -344.55959745 Ry estimated scf accuracy < 0.00032799 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 201.4 secs total energy = -344.55956212 Ry Harris-Foulkes estimate = -344.55956617 Ry estimated scf accuracy < 0.00001271 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 2.9 total cpu time spent up to now is 221.8 secs total energy = -344.55956598 Ry Harris-Foulkes estimate = -344.55956681 Ry estimated scf accuracy < 0.00000362 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-09, avg # of iterations = 2.5 total cpu time spent up to now is 241.6 secs total energy = -344.55956672 Ry Harris-Foulkes estimate = -344.55956675 Ry estimated scf accuracy < 0.00000021 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 4.0 total cpu time spent up to now is 270.7 secs total energy = -344.55956684 Ry Harris-Foulkes estimate = -344.55956686 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 288.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24251 PWs) bands (ev): -13.2129 -13.2129 -13.0513 -13.0513 -12.7306 -12.7306 -12.6995 -12.6995 -3.9250 -3.9250 -3.3326 -3.3326 -2.2655 -2.2655 -2.1176 -2.1176 -2.0273 -2.0273 -1.4658 -1.4658 -1.1628 -1.1628 -0.9916 -0.9916 -0.9229 -0.9229 -0.6405 -0.6405 -0.4029 -0.4029 -0.3865 -0.3865 -0.2362 -0.2362 -0.1146 -0.1146 0.2833 0.2833 0.6070 0.6070 2.7827 2.7827 3.4461 3.4461 3.6459 3.6459 4.0138 4.0138 4.5817 4.5817 4.6202 4.6202 4.8174 4.8174 5.4320 5.4320 5.5854 5.5854 5.6670 5.6670 5.7803 5.7803 6.0819 6.0819 6.2958 6.2958 6.4964 6.4964 6.5399 6.5399 6.9079 6.9079 6.9082 6.9082 8.2908 8.2908 8.5332 8.5332 9.3270 9.3270 9.6120 9.6120 10.0311 10.0311 10.1653 10.1653 10.6226 10.6226 10.8734 10.8734 11.5308 11.5308 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 0.3298 0.3298 0.0000 0.0000 0.0000 0.0000 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 0.3203 ( 24215 PWs) bands (ev): -13.1889 -13.1889 -13.0746 -13.0746 -12.7253 -12.7253 -12.7033 -12.7033 -3.8874 -3.8874 -3.5125 -3.5125 -2.2288 -2.2288 -2.1320 -2.1320 -1.8652 -1.8652 -1.5041 -1.5041 -1.1107 -1.1107 -1.0862 -1.0862 -0.7781 -0.7781 -0.7670 -0.7670 -0.5410 -0.5410 -0.2707 -0.2707 -0.2127 -0.2127 -0.1219 -0.1219 0.3329 0.3329 0.5482 0.5482 3.0532 3.0532 3.4878 3.4878 3.8642 3.8642 4.1390 4.1390 4.4447 4.4447 4.6060 4.6060 4.6900 4.6900 5.1624 5.1624 5.2947 5.2947 5.6122 5.6122 5.9171 5.9171 6.0232 6.0232 6.3482 6.3482 6.4606 6.4606 6.7825 6.7825 7.0409 7.0409 7.3140 7.3140 7.5099 7.5099 8.8367 8.8367 9.1633 9.1633 10.1057 10.1057 10.3768 10.3768 10.5401 10.5401 10.6701 10.6701 10.8599 10.8599 10.8955 10.8955 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6406 ( 24274 PWs) bands (ev): -13.1315 -13.1315 -13.1315 -13.1315 -12.7136 -12.7136 -12.7136 -12.7136 -3.7570 -3.7570 -3.7570 -3.7570 -2.1710 -2.1710 -2.1710 -2.1710 -1.6450 -1.6450 -1.6450 -1.6450 -1.0483 -1.0483 -1.0483 -1.0483 -0.8624 -0.8624 -0.8624 -0.8624 -0.4103 -0.4103 -0.4103 -0.4103 -0.1306 -0.1306 -0.1306 -0.1306 0.4434 0.4434 0.4434 0.4434 3.5193 3.5193 3.5193 3.5193 4.1794 4.1794 4.1794 4.1794 4.3691 4.3691 4.3691 4.3691 4.6160 4.6160 4.6160 4.6160 5.4126 5.4126 5.4126 5.4126 6.1586 6.1586 6.1586 6.1586 6.3252 6.3252 6.3252 6.3252 6.8786 6.8786 6.8786 6.8786 7.5123 7.5123 7.5123 7.5123 9.1418 9.1418 9.1418 9.1418 10.2579 10.2579 10.2579 10.2579 10.8282 10.8282 10.8283 10.8283 11.0988 11.0988 11.0989 11.0989 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 0.0000 0.0000 0.0000 0.0000 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 0.3321-0.0000 ( 24231 PWs) bands (ev): -13.1902 -13.1902 -13.0399 -13.0399 -12.7439 -12.7439 -12.7252 -12.7252 -3.9750 -3.9750 -3.2565 -3.2565 -2.2238 -2.2238 -2.1148 -2.1148 -2.0182 -2.0182 -1.5663 -1.5663 -1.2125 -1.2125 -1.0290 -1.0290 -0.9011 -0.9011 -0.6062 -0.6062 -0.3574 -0.3574 -0.1949 -0.1949 -0.1505 -0.1505 0.0394 0.0394 0.1124 0.1124 0.2575 0.2575 2.8376 2.8376 3.3621 3.3621 3.8275 3.8275 4.0267 4.0267 4.4754 4.4754 4.8028 4.8028 4.9357 4.9357 5.3689 5.3689 5.5260 5.5260 5.6629 5.6629 5.6921 5.6921 6.0437 6.0437 6.2526 6.2526 6.5726 6.5726 6.7665 6.7665 6.9712 6.9712 7.0617 7.0617 8.2326 8.2326 8.7075 8.7075 8.8803 8.8803 9.5077 9.5077 9.9973 9.9973 10.1895 10.1895 10.3816 10.3816 10.8834 10.8834 11.0777 11.0777 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 0.9725 0.9725 0.0000 0.0000 0.0000 0.0000 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 0.3321 0.3203 ( 24215 PWs) bands (ev): -13.1675 -13.1675 -13.0610 -13.0610 -12.7409 -12.7409 -12.7275 -12.7275 -3.9127 -3.9127 -3.4411 -3.4411 -2.2400 -2.2400 -2.1561 -2.1561 -1.9271 -1.9271 -1.6263 -1.6263 -1.1927 -1.1927 -1.0974 -1.0974 -0.7363 -0.7363 -0.5859 -0.5859 -0.3470 -0.3470 -0.2150 -0.2150 -0.1020 -0.1020 0.0551 0.0551 0.1406 0.1406 0.2426 0.2426 3.0790 3.0790 3.4547 3.4547 3.9131 3.9131 4.1211 4.1211 4.4966 4.4966 4.6233 4.6233 4.7699 4.7699 5.1363 5.1363 5.2847 5.2847 5.5858 5.5858 5.9379 5.9379 6.0364 6.0364 6.3059 6.3059 6.4654 6.4654 6.8551 6.8551 7.1126 7.1126 7.3330 7.3330 7.6110 7.6110 8.7793 8.7793 8.9847 8.9847 9.6841 9.6841 10.0862 10.0862 10.3519 10.3519 10.6766 10.6766 10.9745 10.9745 11.0731 11.0731 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 0.0000 0.0000 0.0000 0.0000 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 0.3321-0.6406 ( 24238 PWs) bands (ev): -13.1136 -13.1136 -13.1135 -13.1135 -12.7339 -12.7339 -12.7339 -12.7339 -3.7278 -3.7278 -3.7261 -3.7261 -2.2298 -2.2298 -2.2241 -2.2241 -1.7842 -1.7842 -1.7737 -1.7737 -1.1573 -1.1573 -1.1333 -1.1333 -0.5838 -0.5838 -0.5033 -0.5033 -0.3667 -0.3667 -0.3166 -0.3166 0.0024 0.0024 0.0181 0.0181 0.1953 0.1953 0.2228 0.2228 3.4774 3.4774 3.5284 3.5284 4.1337 4.1337 4.2401 4.2401 4.3594 4.3594 4.3906 4.3906 4.6196 4.6196 4.7114 4.7114 5.3676 5.3676 5.3845 5.3845 6.0772 6.0772 6.0953 6.0953 6.4320 6.4320 6.4699 6.4699 6.8717 6.8717 6.9339 6.9339 7.3871 7.3871 7.5000 7.5000 8.8785 8.8785 8.9357 8.9357 10.2020 10.2020 10.2662 10.2662 10.3672 10.3672 10.4443 10.4443 10.9484 10.9484 10.9923 10.9923 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6642 0.0000 ( 24194 PWs) bands (ev): -13.1648 -13.1648 -13.0273 -13.0273 -12.7577 -12.7577 -12.7544 -12.7544 -4.0295 -4.0295 -3.1775 -3.1775 -2.1779 -2.1779 -2.1506 -2.1506 -1.8332 -1.8332 -1.7175 -1.7175 -1.1680 -1.1680 -1.0794 -1.0794 -0.9082 -0.9082 -0.5289 -0.5289 -0.5220 -0.5220 -0.3546 -0.3546 -0.0740 -0.0740 -0.0232 -0.0232 0.0860 0.0860 0.4470 0.4470 2.8584 2.8584 3.2707 3.2707 3.9812 3.9812 4.0237 4.0237 4.4492 4.4492 4.8557 4.8557 5.1118 5.1118 5.3947 5.3947 5.5077 5.5077 5.6099 5.6099 5.6973 5.6973 6.0046 6.0046 6.2468 6.2468 6.6388 6.6388 6.9329 6.9329 6.9762 6.9762 7.2360 7.2360 8.1366 8.1366 8.3531 8.3531 8.5768 8.5768 8.8912 8.8912 10.1747 10.1747 10.3638 10.3638 10.4768 10.4768 11.0606 11.0606 11.2500 11.2501 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 0.0050 0.0050 0.0000 0.0000 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 = 0.0000-0.6642 0.3203 ( 24240 PWs) bands (ev): -13.1436 -13.1436 -13.0460 -13.0460 -12.7575 -12.7575 -12.7548 -12.7548 -3.9456 -3.9456 -3.3692 -3.3692 -2.2877 -2.2877 -2.1345 -2.1345 -1.8914 -1.8914 -1.6984 -1.6984 -1.2053 -1.2053 -1.1295 -1.1295 -0.7238 -0.7238 -0.4967 -0.4967 -0.4200 -0.4200 -0.2937 -0.2937 -0.0678 -0.0678 0.0235 0.0235 0.1488 0.1488 0.4130 0.4130 3.0885 3.0885 3.4073 3.4073 3.9909 3.9909 4.0690 4.0690 4.4820 4.4820 4.6729 4.6729 4.8177 4.8177 5.1810 5.1810 5.2582 5.2582 5.6085 5.6085 5.9114 5.9114 6.1179 6.1179 6.2740 6.2740 6.4896 6.4896 6.9625 6.9625 7.1632 7.1632 7.2920 7.2920 7.6536 7.6536 8.3477 8.3477 8.8240 8.8240 9.0861 9.0861 10.0336 10.0336 10.1201 10.1201 10.7951 10.7951 10.8586 10.8586 11.1196 11.1196 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 0.0075 0.0075 0.0000 0.0000 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 = 0.0000-0.6642-0.6406 ( 24248 PWs) bands (ev): -13.0936 -13.0936 -13.0936 -13.0936 -12.7562 -12.7562 -12.7562 -12.7562 -3.7046 -3.7046 -3.7046 -3.7046 -2.2796 -2.2796 -2.2796 -2.2796 -1.7952 -1.7952 -1.7952 -1.7952 -1.1913 -1.1913 -1.1913 -1.1913 -0.4852 -0.4852 -0.4852 -0.4852 -0.3336 -0.3336 -0.3336 -0.3336 0.0181 0.0181 0.0181 0.0181 0.2932 0.2932 0.2932 0.2932 3.4928 3.4928 3.4928 3.4928 4.2110 4.2110 4.2110 4.2110 4.3589 4.3589 4.3589 4.3589 4.7022 4.7022 4.7022 4.7022 5.3022 5.3022 5.3022 5.3022 6.0369 6.0369 6.0369 6.0369 6.5976 6.5976 6.5976 6.5976 6.9431 6.9431 6.9431 6.9431 7.3571 7.3571 7.3571 7.3571 8.5131 8.5131 8.5131 8.5131 9.9862 9.9862 9.9862 9.9862 10.2987 10.2987 10.2987 10.2987 11.0029 11.0029 11.0029 11.0029 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 0.0000 0.0000 0.0000 0.0000 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 0.2186-0.0000 ( 24231 PWs) bands (ev): -13.1902 -13.1902 -13.0399 -13.0399 -12.7439 -12.7439 -12.7252 -12.7252 -3.9750 -3.9750 -3.2565 -3.2565 -2.2238 -2.2238 -2.1148 -2.1148 -2.0182 -2.0182 -1.5663 -1.5663 -1.2125 -1.2125 -1.0290 -1.0290 -0.9011 -0.9011 -0.6062 -0.6062 -0.3574 -0.3574 -0.1949 -0.1949 -0.1505 -0.1505 0.0394 0.0394 0.1124 0.1124 0.2575 0.2575 2.8376 2.8376 3.3621 3.3621 3.8275 3.8275 4.0267 4.0267 4.4753 4.4753 4.8028 4.8028 4.9357 4.9357 5.3689 5.3689 5.5260 5.5260 5.6629 5.6629 5.6921 5.6921 6.0437 6.0437 6.2525 6.2525 6.5726 6.5726 6.7665 6.7665 6.9712 6.9712 7.0617 7.0617 8.2326 8.2326 8.7075 8.7075 8.8803 8.8803 9.5077 9.5077 9.9973 9.9973 10.1895 10.1895 10.3816 10.3816 10.8834 10.8834 11.0777 11.0777 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 0.9725 0.9725 0.0000 0.0000 0.0000 0.0000 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 0.2186 0.3203 ( 24215 PWs) bands (ev): -13.1675 -13.1675 -13.0610 -13.0610 -12.7409 -12.7409 -12.7275 -12.7275 -3.9127 -3.9127 -3.4411 -3.4411 -2.2400 -2.2400 -2.1561 -2.1561 -1.9271 -1.9271 -1.6263 -1.6263 -1.1927 -1.1927 -1.0974 -1.0974 -0.7363 -0.7363 -0.5859 -0.5859 -0.3470 -0.3470 -0.2150 -0.2150 -0.1020 -0.1020 0.0551 0.0551 0.1406 0.1406 0.2426 0.2426 3.0790 3.0790 3.4547 3.4547 3.9131 3.9131 4.1211 4.1211 4.4966 4.4966 4.6233 4.6233 4.7699 4.7699 5.1363 5.1363 5.2847 5.2847 5.5858 5.5858 5.9379 5.9379 6.0364 6.0364 6.3059 6.3059 6.4654 6.4654 6.8551 6.8551 7.1126 7.1126 7.3330 7.3330 7.6110 7.6110 8.7793 8.7793 8.9847 8.9847 9.6841 9.6841 10.0862 10.0862 10.3519 10.3519 10.6766 10.6766 10.9745 10.9745 11.0731 11.0733 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 0.0000 0.0000 0.0000 0.0000 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 0.2186-0.6406 ( 24238 PWs) bands (ev): -13.1136 -13.1136 -13.1135 -13.1135 -12.7339 -12.7339 -12.7339 -12.7339 -3.7278 -3.7278 -3.7261 -3.7261 -2.2298 -2.2298 -2.2241 -2.2241 -1.7842 -1.7842 -1.7737 -1.7737 -1.1573 -1.1573 -1.1333 -1.1333 -0.5838 -0.5838 -0.5033 -0.5033 -0.3667 -0.3667 -0.3166 -0.3166 0.0024 0.0024 0.0181 0.0181 0.1953 0.1953 0.2228 0.2228 3.4774 3.4774 3.5284 3.5284 4.1337 4.1337 4.2401 4.2401 4.3594 4.3594 4.3906 4.3906 4.6196 4.6196 4.7114 4.7114 5.3676 5.3676 5.3845 5.3845 6.0772 6.0772 6.0953 6.0953 6.4320 6.4320 6.4698 6.4698 6.8717 6.8717 6.9339 6.9339 7.3871 7.3871 7.5000 7.5000 8.8785 8.8785 8.9357 8.9357 10.2020 10.2020 10.2662 10.2662 10.3672 10.3672 10.4443 10.4443 10.9484 10.9484 10.9923 10.9923 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 0.0000 0.0000 0.0000 0.0000 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 0.5507-0.0000 ( 24270 PWs) bands (ev): -13.1648 -13.1648 -13.0273 -13.0273 -12.7582 -12.7582 -12.7539 -12.7539 -4.0298 -4.0298 -3.1761 -3.1761 -2.1871 -2.1871 -2.1301 -2.1301 -1.8622 -1.8622 -1.7031 -1.7031 -1.2038 -1.2038 -1.0206 -1.0206 -0.9164 -0.9164 -0.6456 -0.6456 -0.4239 -0.4239 -0.3105 -0.3105 -0.1493 -0.1493 -0.0030 -0.0030 0.1602 0.1602 0.3849 0.3849 2.8611 2.8611 3.2733 3.2733 3.9825 3.9825 4.0350 4.0350 4.4664 4.4664 4.8396 4.8396 5.0873 5.0873 5.4007 5.4007 5.5257 5.5257 5.6161 5.6161 5.7027 5.7027 5.9424 5.9424 6.2387 6.2387 6.6350 6.6350 6.9669 6.9669 6.9799 6.9799 7.2551 7.2551 8.1266 8.1266 8.3314 8.3314 8.6303 8.6303 8.8782 8.8782 10.0920 10.0920 10.3104 10.3104 10.7591 10.7591 10.8711 10.8711 11.3041 11.3041 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 0.0243 0.0243 0.0000 0.0000 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 0.5507 0.3203 ( 24224 PWs) bands (ev): -13.1436 -13.1436 -13.0460 -13.0460 -12.7575 -12.7575 -12.7549 -12.7549 -3.9462 -3.9462 -3.3681 -3.3681 -2.2817 -2.2817 -2.1319 -2.1319 -1.8998 -1.8998 -1.7071 -1.7071 -1.2178 -1.2178 -1.1118 -1.1118 -0.7110 -0.7110 -0.5444 -0.5444 -0.3877 -0.3877 -0.2500 -0.2500 -0.1000 -0.1000 -0.0058 -0.0058 0.2055 0.2055 0.3772 0.3772 3.0881 3.0881 3.4064 3.4064 3.9990 3.9990 4.0730 4.0730 4.5073 4.5073 4.6651 4.6651 4.8179 4.8179 5.1307 5.1307 5.2940 5.2940 5.5654 5.5654 5.9255 5.9255 6.1066 6.1066 6.2934 6.2934 6.4835 6.4835 6.9763 6.9763 7.1415 7.1415 7.3430 7.3430 7.6423 7.6423 8.2987 8.2987 8.8310 8.8310 9.0645 9.0645 9.9492 9.9492 10.2037 10.2037 10.9036 10.9036 11.1042 11.1042 11.2888 11.2888 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 0.2159 0.2159 0.0000 0.0000 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 0.5507-0.6406 ( 24226 PWs) bands (ev): -13.0936 -13.0936 -13.0936 -13.0936 -12.7562 -12.7562 -12.7562 -12.7562 -3.7054 -3.7054 -3.7047 -3.7047 -2.2682 -2.2682 -2.2674 -2.2674 -1.8370 -1.8370 -1.7951 -1.7951 -1.2196 -1.2196 -1.1432 -1.1432 -0.4930 -0.4930 -0.4804 -0.4804 -0.3307 -0.3307 -0.3097 -0.3097 -0.0180 -0.0180 0.0207 0.0207 0.2906 0.2906 0.3056 0.3056 3.4550 3.4550 3.5258 3.5258 4.1915 4.1915 4.2614 4.2614 4.3455 4.3455 4.3559 4.3559 4.6956 4.6956 4.7144 4.7144 5.2557 5.2557 5.3218 5.3218 5.9760 5.9760 6.0951 6.0951 6.5725 6.5725 6.6240 6.6240 6.9276 6.9276 6.9967 6.9967 7.3354 7.3354 7.3903 7.3903 8.4575 8.4575 8.4794 8.4794 9.8301 9.8301 9.9192 9.9192 10.3975 10.3975 10.4089 10.4089 11.2854 11.2854 11.3112 11.3112 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4456 0.0000 ( 24199 PWs) bands (ev): -13.1746 -13.1746 -13.0604 -13.0604 -12.7359 -12.7359 -12.7284 -12.7284 -4.0479 -4.0479 -3.1951 -3.1951 -2.2060 -2.2060 -2.1197 -2.1197 -1.9246 -1.9246 -1.6210 -1.6210 -1.1123 -1.1123 -1.0207 -1.0207 -0.9121 -0.9121 -0.7408 -0.7408 -0.4254 -0.4254 -0.2466 -0.2466 -0.1611 -0.1611 0.0337 0.0337 0.1118 0.1118 0.4829 0.4829 2.8486 2.8486 3.3047 3.3047 3.8399 3.8399 4.0166 4.0166 4.4064 4.4064 4.8074 4.8074 4.9531 4.9531 5.3660 5.3660 5.4174 5.4174 5.6518 5.6518 5.8094 5.8094 5.8358 5.8358 6.2366 6.2366 6.5821 6.5821 6.6412 6.6412 6.8523 6.8523 7.0263 7.0263 8.1772 8.1772 8.7188 8.7188 9.0564 9.0564 9.4535 9.4535 9.9326 9.9326 10.4336 10.4336 10.8526 10.8526 11.2298 11.2298 11.2803 11.2803 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4456 0.3203 ( 24230 PWs) bands (ev): -13.1557 -13.1557 -13.0743 -13.0743 -12.7364 -12.7364 -12.7308 -12.7308 -3.9820 -3.9820 -3.4172 -3.4172 -2.2019 -2.2019 -2.1236 -2.1236 -1.8832 -1.8832 -1.6291 -1.6291 -1.1451 -1.1451 -1.0651 -1.0651 -0.7816 -0.7816 -0.6610 -0.6610 -0.4247 -0.4247 -0.1983 -0.1983 -0.1365 -0.1365 0.0706 0.0706 0.1485 0.1485 0.3832 0.3832 3.0608 3.0608 3.3199 3.3199 3.9271 3.9271 4.1235 4.1235 4.4850 4.4850 4.6369 4.6369 4.7754 4.7754 5.1202 5.1202 5.2777 5.2777 5.6141 5.6141 5.8436 5.8436 5.9837 5.9837 6.2735 6.2735 6.4497 6.4497 6.8004 6.8004 7.0566 7.0566 7.2815 7.2815 7.6316 7.6316 8.5926 8.5926 9.0939 9.0939 9.5035 9.5035 9.9409 9.9409 10.5057 10.5057 10.7945 10.7945 11.2180 11.2180 11.3722 11.3722 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4456-0.6406 ( 24216 PWs) bands (ev): -13.1125 -13.1125 -13.1125 -13.1125 -12.7350 -12.7350 -12.7350 -12.7350 -3.7670 -3.7670 -3.7649 -3.7649 -2.1737 -2.1737 -2.1543 -2.1543 -1.7564 -1.7564 -1.7445 -1.7445 -1.1748 -1.1748 -1.1191 -1.1191 -0.6536 -0.6536 -0.5473 -0.5473 -0.3589 -0.3589 -0.3143 -0.3143 0.0408 0.0408 0.0900 0.0900 0.1786 0.1786 0.2197 0.2197 3.3957 3.3957 3.4063 3.4063 4.1941 4.1941 4.2015 4.2015 4.3468 4.3468 4.3799 4.3799 4.6901 4.6901 4.7141 4.7141 5.3007 5.3007 5.3864 5.3864 5.9242 5.9242 6.0460 6.0460 6.4846 6.4846 6.4855 6.4855 6.8980 6.8980 6.9943 6.9943 7.3948 7.3948 7.4438 7.4438 8.6776 8.6776 8.7522 8.7522 9.7859 9.7859 9.9255 9.9255 10.6545 10.6545 10.6997 10.6997 11.2672 11.2672 11.2942 11.2942 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1135-0.0000 ( 24245 PWs) bands (ev): -13.1997 -13.1997 -13.0687 -13.0687 -12.7237 -12.7237 -12.7023 -12.7023 -3.9931 -3.9931 -3.2649 -3.2649 -2.3188 -2.3188 -2.1938 -2.1938 -1.8746 -1.8746 -1.5190 -1.5190 -1.0735 -1.0735 -0.9509 -0.9509 -0.8712 -0.8712 -0.7583 -0.7583 -0.5139 -0.5139 -0.1813 -0.1813 -0.1767 -0.1767 -0.0490 -0.0490 0.1356 0.1356 0.5444 0.5444 2.8104 2.8104 3.3903 3.3903 3.6565 3.6565 4.0230 4.0230 4.5066 4.5066 4.5464 4.5464 4.8908 4.8908 5.3864 5.3864 5.4647 5.4647 5.7529 5.7529 5.7879 5.7879 5.9278 5.9278 6.2434 6.2434 6.3575 6.3575 6.5691 6.5691 6.9146 6.9146 6.9277 6.9277 8.2485 8.2485 8.8677 8.8677 9.3311 9.3311 9.7214 9.7214 10.2180 10.2180 10.2693 10.2693 10.7162 10.7162 11.1303 11.1303 11.6530 11.6530 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 0.9166 0.9166 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1135 0.3203 ( 24237 PWs) bands (ev): -13.1789 -13.1789 -13.0858 -13.0858 -12.7216 -12.7216 -12.7060 -12.7060 -3.9494 -3.9494 -3.4770 -3.4770 -2.2666 -2.2666 -2.1742 -2.1742 -1.7734 -1.7734 -1.5203 -1.5203 -1.0842 -1.0842 -0.9627 -0.9627 -0.8618 -0.8618 -0.7188 -0.7188 -0.3904 -0.3904 -0.3268 -0.3268 -0.1653 -0.1653 -0.0724 -0.0724 0.1959 0.1959 0.4598 0.4598 3.0299 3.0299 3.3505 3.3505 3.8783 3.8783 4.1514 4.1514 4.4449 4.4449 4.6088 4.6088 4.6945 4.6945 5.1251 5.1251 5.3084 5.3084 5.6397 5.6397 5.8583 5.8583 5.9645 5.9645 6.2839 6.2839 6.4358 6.4358 6.7615 6.7615 6.9803 6.9803 7.3357 7.3357 7.5858 7.5858 8.9322 8.9322 9.2115 9.2115 9.8942 9.8942 10.0690 10.0690 10.7942 10.7942 10.8516 10.8517 11.2489 11.2489 11.3856 11.3856 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1135-0.6406 ( 24204 PWs) bands (ev): -13.1305 -13.1305 -13.1305 -13.1305 -12.7146 -12.7146 -12.7146 -12.7146 -3.7827 -3.7827 -3.7827 -3.7827 -2.1875 -2.1875 -2.1875 -2.1875 -1.6184 -1.6184 -1.6184 -1.6184 -1.0613 -1.0613 -1.0613 -1.0613 -0.6952 -0.6952 -0.6952 -0.6952 -0.3918 -0.3918 -0.3918 -0.3918 -0.1453 -0.1453 -0.1453 -0.1453 0.3262 0.3262 0.3262 0.3262 3.3896 3.3896 3.3896 3.3896 4.1897 4.1897 4.1897 4.1897 4.3662 4.3662 4.3662 4.3662 4.6671 4.6671 4.6671 4.6671 5.4137 5.4137 5.4137 5.4137 6.0022 6.0022 6.0022 6.0022 6.4194 6.4194 6.4194 6.4194 6.9242 6.9242 6.9242 6.9242 7.5066 7.5066 7.5066 7.5066 9.0468 9.0468 9.0468 9.0468 9.8853 9.8853 9.8853 9.8853 11.0852 11.0852 11.0852 11.0852 11.1541 11.1541 11.1541 11.1541 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4372 0.0000 ( 24194 PWs) bands (ev): -13.1648 -13.1648 -13.0273 -13.0273 -12.7577 -12.7577 -12.7544 -12.7544 -4.0295 -4.0295 -3.1775 -3.1775 -2.1779 -2.1779 -2.1506 -2.1506 -1.8332 -1.8332 -1.7175 -1.7175 -1.1680 -1.1680 -1.0794 -1.0794 -0.9082 -0.9082 -0.5289 -0.5289 -0.5220 -0.5220 -0.3546 -0.3546 -0.0740 -0.0740 -0.0232 -0.0232 0.0860 0.0860 0.4470 0.4470 2.8584 2.8584 3.2707 3.2707 3.9812 3.9812 4.0237 4.0237 4.4492 4.4492 4.8557 4.8557 5.1118 5.1118 5.3947 5.3947 5.5077 5.5077 5.6099 5.6099 5.6973 5.6973 6.0046 6.0046 6.2468 6.2468 6.6388 6.6388 6.9329 6.9329 6.9762 6.9762 7.2360 7.2360 8.1366 8.1366 8.3531 8.3531 8.5768 8.5768 8.8912 8.8912 10.1747 10.1747 10.3638 10.3638 10.4768 10.4768 11.0606 11.0607 11.2501 11.2501 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 0.0050 0.0050 0.0000 0.0000 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 =-0.5000-0.4372 0.3203 ( 24240 PWs) bands (ev): -13.1436 -13.1436 -13.0460 -13.0460 -12.7575 -12.7575 -12.7548 -12.7548 -3.9456 -3.9456 -3.3692 -3.3692 -2.2877 -2.2877 -2.1345 -2.1345 -1.8914 -1.8914 -1.6984 -1.6984 -1.2053 -1.2053 -1.1295 -1.1295 -0.7238 -0.7238 -0.4967 -0.4967 -0.4200 -0.4200 -0.2937 -0.2937 -0.0678 -0.0678 0.0235 0.0235 0.1488 0.1488 0.4130 0.4130 3.0885 3.0885 3.4073 3.4073 3.9909 3.9909 4.0690 4.0690 4.4820 4.4820 4.6729 4.6729 4.8177 4.8177 5.1810 5.1810 5.2582 5.2582 5.6085 5.6085 5.9114 5.9114 6.1179 6.1179 6.2740 6.2740 6.4896 6.4896 6.9625 6.9625 7.1632 7.1632 7.2920 7.2920 7.6537 7.6537 8.3477 8.3477 8.8240 8.8240 9.0861 9.0861 10.0337 10.0337 10.1201 10.1201 10.7951 10.7951 10.8586 10.8586 11.1196 11.1196 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 0.0075 0.0075 0.0000 0.0000 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 =-0.5000-0.4372-0.6406 ( 24248 PWs) bands (ev): -13.0936 -13.0936 -13.0936 -13.0936 -12.7562 -12.7562 -12.7562 -12.7562 -3.7046 -3.7046 -3.7046 -3.7046 -2.2796 -2.2796 -2.2796 -2.2796 -1.7952 -1.7952 -1.7952 -1.7952 -1.1913 -1.1913 -1.1913 -1.1913 -0.4852 -0.4852 -0.4852 -0.4852 -0.3336 -0.3336 -0.3336 -0.3336 0.0181 0.0181 0.0181 0.0181 0.2932 0.2932 0.2932 0.2932 3.4928 3.4928 3.4928 3.4928 4.2110 4.2110 4.2110 4.2110 4.3589 4.3589 4.3589 4.3589 4.7022 4.7022 4.7022 4.7022 5.3022 5.3022 5.3022 5.3022 6.0369 6.0369 6.0369 6.0369 6.5976 6.5976 6.5976 6.5976 6.9431 6.9431 6.9431 6.9431 7.3571 7.3571 7.3571 7.3571 8.5131 8.5131 8.5131 8.5131 9.9862 9.9862 9.9862 9.9862 10.2987 10.2987 10.2987 10.2987 11.0029 11.0029 11.0029 11.0029 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1051 0.0000 ( 24199 PWs) bands (ev): -13.1746 -13.1746 -13.0604 -13.0604 -12.7359 -12.7359 -12.7284 -12.7284 -4.0479 -4.0479 -3.1951 -3.1951 -2.2060 -2.2060 -2.1197 -2.1197 -1.9246 -1.9246 -1.6210 -1.6210 -1.1123 -1.1123 -1.0207 -1.0207 -0.9121 -0.9121 -0.7408 -0.7408 -0.4254 -0.4254 -0.2466 -0.2466 -0.1611 -0.1611 0.0337 0.0337 0.1118 0.1118 0.4829 0.4829 2.8486 2.8486 3.3047 3.3047 3.8399 3.8399 4.0166 4.0166 4.4064 4.4064 4.8074 4.8074 4.9531 4.9531 5.3660 5.3660 5.4174 5.4174 5.6518 5.6518 5.8094 5.8094 5.8358 5.8358 6.2366 6.2366 6.5821 6.5821 6.6412 6.6412 6.8523 6.8523 7.0263 7.0263 8.1772 8.1772 8.7188 8.7188 9.0564 9.0564 9.4535 9.4535 9.9326 9.9326 10.4336 10.4336 10.8526 10.8526 11.2298 11.2298 11.2803 11.2803 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1051 0.3203 ( 24230 PWs) bands (ev): -13.1557 -13.1557 -13.0743 -13.0743 -12.7364 -12.7364 -12.7308 -12.7308 -3.9820 -3.9820 -3.4172 -3.4172 -2.2019 -2.2019 -2.1236 -2.1236 -1.8832 -1.8832 -1.6291 -1.6291 -1.1451 -1.1451 -1.0651 -1.0651 -0.7816 -0.7816 -0.6610 -0.6610 -0.4247 -0.4247 -0.1983 -0.1983 -0.1365 -0.1365 0.0706 0.0706 0.1485 0.1485 0.3832 0.3832 3.0608 3.0608 3.3199 3.3199 3.9271 3.9271 4.1235 4.1235 4.4850 4.4850 4.6369 4.6369 4.7754 4.7754 5.1202 5.1202 5.2777 5.2777 5.6141 5.6141 5.8436 5.8436 5.9837 5.9837 6.2735 6.2735 6.4497 6.4497 6.8004 6.8004 7.0566 7.0566 7.2815 7.2815 7.6316 7.6316 8.5926 8.5926 9.0939 9.0939 9.5034 9.5034 9.9409 9.9409 10.5057 10.5057 10.7945 10.7945 11.2180 11.2180 11.3722 11.3722 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1051-0.6406 ( 24216 PWs) bands (ev): -13.1125 -13.1125 -13.1125 -13.1125 -12.7350 -12.7350 -12.7350 -12.7350 -3.7670 -3.7670 -3.7649 -3.7649 -2.1737 -2.1737 -2.1543 -2.1543 -1.7564 -1.7564 -1.7445 -1.7445 -1.1748 -1.1748 -1.1191 -1.1191 -0.6536 -0.6536 -0.5473 -0.5473 -0.3589 -0.3589 -0.3143 -0.3143 0.0408 0.0408 0.0900 0.0900 0.1786 0.1786 0.2197 0.2197 3.3957 3.3957 3.4063 3.4063 4.1941 4.1941 4.2015 4.2015 4.3468 4.3468 4.3799 4.3799 4.6901 4.6901 4.7141 4.7141 5.3007 5.3007 5.3864 5.3864 5.9242 5.9242 6.0460 6.0460 6.4846 6.4846 6.4855 6.4855 6.8980 6.8980 6.9943 6.9943 7.3948 7.3948 7.4438 7.4438 8.6776 8.6776 8.7522 8.7522 9.7859 9.7859 9.9255 9.9255 10.6545 10.6545 10.6997 10.6997 11.2672 11.2672 11.2942 11.2942 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.1014 0.0000 ( 24214 PWs) bands (ev): -13.1821 -13.1821 -13.0903 -13.0903 -12.7117 -12.7117 -12.7103 -12.7103 -4.0499 -4.0499 -3.2081 -3.2081 -2.3691 -2.3691 -2.2170 -2.2170 -1.7503 -1.7503 -1.5958 -1.5958 -0.9709 -0.9709 -0.9256 -0.9256 -0.8524 -0.8524 -0.7758 -0.7758 -0.5595 -0.5595 -0.2333 -0.2333 -0.0720 -0.0720 -0.0016 -0.0016 0.2243 0.2243 0.3476 0.3476 2.7930 2.7930 3.3337 3.3337 3.6957 3.6957 4.0301 4.0301 4.4607 4.4607 4.5953 4.5953 4.9428 4.9428 5.1791 5.1791 5.3860 5.3860 5.6572 5.6572 5.8096 5.8096 5.9209 5.9209 6.2349 6.2349 6.2388 6.2388 6.5918 6.5918 6.9127 6.9127 6.9486 6.9486 8.2039 8.2039 9.2567 9.2567 9.3788 9.3788 9.8652 9.8652 10.5669 10.5669 10.6434 10.6434 10.7297 10.7297 10.9744 10.9744 11.1556 11.1556 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 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.1014 0.3203 ( 24206 PWs) bands (ev): -13.1656 -13.1656 -13.1001 -13.1001 -12.7135 -12.7135 -12.7131 -12.7131 -4.0010 -4.0010 -3.4520 -3.4520 -2.3060 -2.3060 -2.1946 -2.1946 -1.6989 -1.6989 -1.5348 -1.5348 -1.0370 -1.0370 -0.9425 -0.9425 -0.7613 -0.7613 -0.7050 -0.7050 -0.4367 -0.4367 -0.2617 -0.2617 -0.0986 -0.0986 0.0542 0.0542 0.1097 0.1097 0.2304 0.2304 3.0138 3.0138 3.2097 3.2097 3.8841 3.8841 4.1608 4.1608 4.4745 4.4745 4.6195 4.6195 4.7417 4.7417 5.0274 5.0274 5.2987 5.2987 5.6388 5.6388 5.8067 5.8067 5.8816 5.8816 6.2910 6.2910 6.4225 6.4225 6.7066 6.7066 6.9486 6.9486 7.3440 7.3440 7.6429 7.6429 9.0170 9.0170 9.2672 9.2672 9.8146 9.8146 10.1371 10.1371 10.8319 10.8319 11.1121 11.1121 11.2982 11.2982 11.3644 11.3644 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.1014-0.6406 ( 24200 PWs) bands (ev): -13.1295 -13.1295 -13.1295 -13.1295 -12.7157 -12.7157 -12.7157 -12.7157 -3.8076 -3.8076 -3.8076 -3.8076 -2.2042 -2.2042 -2.2042 -2.2042 -1.5896 -1.5896 -1.5896 -1.5896 -1.0524 -1.0524 -1.0524 -1.0524 -0.5298 -0.5298 -0.5298 -0.5298 -0.3642 -0.3642 -0.3642 -0.3642 -0.1537 -0.1537 -0.1537 -0.1537 0.1727 0.1727 0.1727 0.1727 3.2700 3.2700 3.2700 3.2700 4.2079 4.2079 4.2079 4.2079 4.3486 4.3486 4.3486 4.3486 4.7190 4.7190 4.7190 4.7190 5.4010 5.4010 5.4010 5.4010 5.9159 5.9159 5.9159 5.9159 6.4402 6.4402 6.4402 6.4402 6.9706 6.9706 6.9706 6.9706 7.4977 7.4977 7.4977 7.4977 8.9771 8.9771 8.9771 8.9771 9.7783 9.7783 9.7783 9.7783 11.0573 11.0573 11.0573 11.0573 11.4774 11.4774 11.4774 11.4774 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 0.0000 0.0000 0.0000 0.0000 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 8.2812 ev ! total energy = -344.55956685 Ry Harris-Foulkes estimate = -344.55956685 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -45.43456783 Ry hartree contribution = 64.18582101 Ry xc contribution = -90.04132738 Ry ewald contribution = -273.26935808 Ry smearing contrib. (-TS) = -0.00013458 Ry convergence has been achieved in 12 iterations Writing output data file Cs2P2Pt.save init_run : 7.34s CPU 7.64s WALL ( 1 calls) electrons : 274.05s CPU 279.00s WALL ( 1 calls) Called by init_run: wfcinit : 6.22s CPU 6.37s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 235.81s CPU 238.66s WALL ( 12 calls) sum_band : 31.72s CPU 32.85s WALL ( 12 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.19s CPU 0.20s WALL ( 13 calls) newd : 6.44s CPU 7.44s WALL ( 13 calls) mix_rho : 0.16s CPU 0.16s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.18s CPU 1.18s WALL ( 750 calls) cegterg : 212.08s CPU 214.80s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.63s CPU 2.60s WALL ( 360 calls) addusdens : 1.04s CPU 1.89s WALL ( 12 calls) Called by *egterg: h_psi : 147.93s CPU 149.34s WALL ( 1780 calls) s_psi : 10.41s CPU 10.39s WALL ( 1780 calls) g_psi : 0.19s CPU 0.25s WALL ( 1390 calls) cdiaghg : 36.30s CPU 36.44s WALL ( 1750 calls) cegterg:over : 8.91s CPU 8.83s WALL ( 1390 calls) cegterg:upda : 7.49s CPU 7.45s WALL ( 1390 calls) cegterg:last : 2.39s CPU 2.39s WALL ( 360 calls) cdiaghg:chol : 1.50s CPU 1.55s WALL ( 1750 calls) cdiaghg:inve : 1.04s CPU 1.09s WALL ( 1750 calls) cdiaghg:para : 2.27s CPU 2.29s WALL ( 3500 calls) Called by h_psi: h_psi:vloc : 115.87s CPU 117.43s WALL ( 1780 calls) h_psi:vnl : 31.66s CPU 31.56s WALL ( 1780 calls) add_vuspsi : 17.54s CPU 17.58s WALL ( 1780 calls) General routines calbec : 18.85s CPU 18.73s WALL ( 2140 calls) fft : 0.47s CPU 0.49s WALL ( 387 calls) ffts : 0.09s CPU 0.06s WALL ( 100 calls) fftw : 128.86s CPU 130.70s WALL ( 437760 calls) interpolate : 0.21s CPU 0.21s WALL ( 100 calls) Parallel routines fft_scatter : 67.00s CPU 67.72s WALL ( 438247 calls) PWSCF : 4m54.68s CPU 5m 3.82s WALL This run was terminated on: 12:51:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=