Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:24 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 75 75 20 2773 2773 386 Max 76 76 21 2778 2778 389 Sum 5457 5457 1473 199847 199847 27861 bravais-lattice index = 14 lattice parameter (alat) = 14.6510 a.u. unit-cell volume = 2067.5247 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.651046 celldm(2)= 1.000000 celldm(3)= 0.657423 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.657423 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.521091 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 F 7.00 18.99840 F( 1.00) Re 15.00 186.20700 Re( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found (12 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 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 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3042182), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.6084363), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.3042182), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.6084363), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.3042182), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.6084363), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.1777778 Dense grid: 199847 G-vectors FFT dimensions: ( 90, 90, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.07 Mb ( 706, 192) NL pseudopotentials 2.24 Mb ( 353, 416) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2778) G-vector shells 0.01 Mb ( 1332) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.27 Mb ( 706, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.44 Mb ( 416, 2, 192) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 159.92300, renormalised to 160.00000 Starting wfc are 188 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 6.6 secs per-process dynamical memory: 131.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 18.7 secs total energy = -1212.24657469 Ry Harris-Foulkes estimate = -1217.61695922 Ry estimated scf accuracy < 6.56818715 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-03, avg # of iterations = 2.4 total cpu time spent up to now is 32.6 secs total energy = -1209.82990707 Ry Harris-Foulkes estimate = -1222.33319343 Ry estimated scf accuracy < 36.27709245 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-03, avg # of iterations = 2.0 total cpu time spent up to now is 44.7 secs total energy = -1215.91385533 Ry Harris-Foulkes estimate = -1216.12169599 Ry estimated scf accuracy < 0.73110016 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 2.6 total cpu time spent up to now is 55.2 secs total energy = -1215.92067037 Ry Harris-Foulkes estimate = -1215.97478176 Ry estimated scf accuracy < 0.20410004 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 2.6 total cpu time spent up to now is 65.3 secs total energy = -1215.92313575 Ry Harris-Foulkes estimate = -1215.93961628 Ry estimated scf accuracy < 0.04194707 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-05, avg # of iterations = 5.8 total cpu time spent up to now is 77.7 secs total energy = -1215.93047446 Ry Harris-Foulkes estimate = -1215.93085612 Ry estimated scf accuracy < 0.00104269 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-07, avg # of iterations = 8.7 total cpu time spent up to now is 98.3 secs total energy = -1215.93083336 Ry Harris-Foulkes estimate = -1215.93084266 Ry estimated scf accuracy < 0.00002353 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.7 total cpu time spent up to now is 111.9 secs total energy = -1215.93083979 Ry Harris-Foulkes estimate = -1215.93083995 Ry estimated scf accuracy < 0.00000101 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-10, avg # of iterations = 3.9 total cpu time spent up to now is 126.6 secs total energy = -1215.93084012 Ry Harris-Foulkes estimate = -1215.93084015 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 137.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24995 PWs) bands (ev): -80.0717 -80.0717 -80.0717 -80.0717 -49.8981 -49.8981 -49.8981 -49.8981 -38.9667 -38.9667 -38.9667 -38.9667 -38.9417 -38.9417 -38.9416 -38.9416 -20.3875 -20.3875 -20.3126 -20.3126 -19.2698 -19.2698 -19.2669 -19.2669 -19.1789 -19.1789 -19.1649 -19.1649 -19.0420 -19.0420 -19.0198 -19.0198 -18.9693 -18.9693 -18.9356 -18.9356 -18.8071 -18.8071 -18.7838 -18.7838 -18.7686 -18.7686 -18.7417 -18.7417 -18.5440 -18.5440 -18.4987 -18.4987 -13.5731 -13.5731 -13.5629 -13.5629 -3.8872 -3.8872 -3.7737 -3.7737 -3.7464 -3.7464 -3.7209 -3.7209 -3.5765 -3.5765 -3.5367 -3.5367 -3.4829 -3.4829 -3.4530 -3.4530 -3.4009 -3.4009 -3.3813 -3.3813 -3.0693 -3.0693 -2.7717 -2.7717 -2.4678 -2.4678 -2.3912 -2.3912 -1.9650 -1.9650 -1.4203 -1.4203 -1.2933 -1.2933 -1.2733 -1.2733 -1.2091 -1.2091 -1.1766 -1.1766 -0.9217 -0.9217 -0.8703 -0.8703 -0.8310 -0.8310 -0.7319 -0.7319 -0.7294 -0.7294 -0.6119 -0.6119 -0.6103 -0.6103 -0.4699 -0.4699 -0.4547 -0.4547 -0.4082 -0.4082 -0.4042 -0.4042 -0.2005 -0.2005 -0.1912 -0.1912 -0.1808 -0.1808 -0.0018 -0.0018 0.0723 0.0723 0.7090 0.7090 0.8453 0.8453 0.8457 0.8457 1.0102 1.0102 1.0274 1.0274 1.0877 1.0877 1.1446 1.1446 1.1782 1.1782 1.2285 1.2285 1.2553 1.2553 1.4286 1.4286 1.4557 1.4557 1.5882 1.5882 1.6050 1.6050 1.6171 1.6171 1.6861 1.6861 1.9405 1.9405 1.9765 1.9765 4.0219 4.0219 4.0380 4.0380 6.3168 6.3168 6.4456 6.4456 7.2736 7.2736 7.3007 7.3007 7.8037 7.8037 7.8665 7.8665 8.2264 8.2264 8.2869 8.2869 10.4796 10.4796 11.3087 11.3087 11.7402 11.7402 12.0000 12.0000 12.5963 12.5963 13.2399 13.2400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3042 ( 24987 PWs) bands (ev): -80.0717 -80.0717 -80.0717 -80.0717 -49.8981 -49.8981 -49.8981 -49.8981 -38.9667 -38.9667 -38.9667 -38.9667 -38.9417 -38.9417 -38.9415 -38.9415 -20.3716 -20.3716 -20.3048 -20.3048 -19.2716 -19.2716 -19.2708 -19.2708 -19.1907 -19.1907 -19.1695 -19.1695 -19.0516 -19.0516 -19.0209 -19.0209 -18.9683 -18.9683 -18.9357 -18.9357 -18.7978 -18.7978 -18.7918 -18.7918 -18.7706 -18.7706 -18.7401 -18.7401 -18.5418 -18.5418 -18.5004 -18.5004 -13.5731 -13.5731 -13.5582 -13.5582 -3.8648 -3.8648 -3.8170 -3.8170 -3.7897 -3.7897 -3.6685 -3.6685 -3.5954 -3.5954 -3.5510 -3.5510 -3.4819 -3.4819 -3.4193 -3.4193 -3.4054 -3.4054 -3.2789 -3.2789 -3.0816 -3.0816 -2.7687 -2.7687 -2.4778 -2.4778 -2.4577 -2.4577 -1.7718 -1.7718 -1.5739 -1.5739 -1.4871 -1.4871 -1.3382 -1.3382 -1.3005 -1.3005 -1.1121 -1.1121 -0.9598 -0.9598 -0.8421 -0.8421 -0.8261 -0.8261 -0.7432 -0.7432 -0.6484 -0.6484 -0.6473 -0.6473 -0.5193 -0.5193 -0.4278 -0.4278 -0.3520 -0.3520 -0.2825 -0.2825 -0.2793 -0.2793 -0.1889 -0.1889 -0.1883 -0.1883 -0.1586 -0.1586 0.0766 0.0766 0.0964 0.0964 0.5508 0.5508 0.6342 0.6342 0.8848 0.8848 1.0054 1.0054 1.0469 1.0469 1.0505 1.0505 1.1469 1.1469 1.1662 1.1662 1.2324 1.2324 1.2582 1.2582 1.4337 1.4337 1.4558 1.4558 1.5364 1.5364 1.5707 1.5707 1.5723 1.5723 1.6343 1.6343 1.8933 1.8933 1.9994 1.9994 4.0673 4.0673 4.0947 4.0947 6.2420 6.2420 6.4333 6.4333 7.1891 7.1891 7.2815 7.2815 7.7703 7.7703 7.9057 7.9057 8.1843 8.1843 8.3216 8.3216 10.9612 10.9612 11.7838 11.7838 11.9892 11.9892 12.2052 12.2052 12.6810 12.6810 12.8586 12.8588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6084 ( 24972 PWs) bands (ev): -80.0717 -80.0717 -80.0717 -80.0717 -49.8981 -49.8981 -49.8981 -49.8981 -38.9668 -38.9668 -38.9668 -38.9668 -38.9416 -38.9416 -38.9415 -38.9415 -20.3435 -20.3435 -20.2934 -20.2934 -19.2785 -19.2785 -19.2727 -19.2727 -19.2074 -19.2074 -19.1779 -19.1779 -19.0694 -19.0694 -19.0243 -19.0243 -18.9666 -18.9666 -18.9359 -18.9359 -18.8137 -18.8137 -18.7780 -18.7780 -18.7627 -18.7627 -18.7433 -18.7433 -18.5379 -18.5379 -18.5035 -18.5035 -13.5731 -13.5731 -13.5507 -13.5507 -3.8590 -3.8590 -3.8480 -3.8480 -3.8020 -3.8020 -3.6667 -3.6667 -3.6385 -3.6385 -3.5453 -3.5453 -3.5039 -3.5039 -3.4208 -3.4208 -3.3198 -3.3198 -3.1513 -3.1513 -3.0498 -3.0498 -2.7900 -2.7900 -2.4874 -2.4874 -2.4832 -2.4832 -1.7225 -1.7225 -1.5647 -1.5647 -1.5459 -1.5459 -1.4787 -1.4787 -1.2965 -1.2965 -1.2311 -1.2311 -1.0568 -1.0568 -1.0288 -1.0288 -0.7358 -0.7358 -0.7119 -0.7119 -0.6287 -0.6287 -0.5484 -0.5484 -0.3808 -0.3808 -0.3077 -0.3077 -0.2448 -0.2448 -0.2104 -0.2104 -0.1586 -0.1586 -0.1177 -0.1177 -0.1108 -0.1108 -0.0418 -0.0418 0.1101 0.1101 0.1417 0.1417 0.2645 0.2645 0.3320 0.3320 0.9470 0.9470 0.9886 0.9886 1.0492 1.0492 1.0897 1.0897 1.0917 1.0917 1.1585 1.1585 1.2048 1.2048 1.3174 1.3174 1.4348 1.4348 1.4487 1.4487 1.4527 1.4527 1.4759 1.4759 1.5057 1.5057 1.5520 1.5520 1.8416 1.8416 2.0106 2.0106 4.1349 4.1349 4.1753 4.1753 6.1448 6.1448 6.3760 6.3760 7.1211 7.1211 7.1931 7.1931 7.7256 7.7256 7.9605 7.9605 8.1238 8.1238 8.3723 8.3723 12.0441 12.0441 12.5000 12.5000 12.5210 12.5210 12.5519 12.5520 12.6417 12.6417 12.8229 12.8229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 24972 PWs) bands (ev): -80.0717 -80.0717 -80.0717 -80.0717 -49.8981 -49.8981 -49.8981 -49.8981 -38.9667 -38.9667 -38.9667 -38.9667 -38.9416 -38.9416 -38.9416 -38.9416 -20.3688 -20.3688 -20.3313 -20.3313 -19.2691 -19.2691 -19.2676 -19.2676 -19.1758 -19.1758 -19.1688 -19.1688 -19.0367 -19.0367 -19.0255 -19.0255 -18.9601 -18.9601 -18.9433 -18.9433 -18.7924 -18.7924 -18.7811 -18.7811 -18.7735 -18.7735 -18.7598 -18.7598 -18.5306 -18.5306 -18.5082 -18.5082 -13.5682 -13.5682 -13.5630 -13.5630 -3.8511 -3.8511 -3.7881 -3.7881 -3.7594 -3.7594 -3.7427 -3.7427 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3042 ( 24956 PWs) bands (ev): -80.0717 -80.0717 -80.0717 -80.0717 -49.8981 -49.8981 -49.8981 -49.8981 -38.9667 -38.9667 -38.9667 -38.9667 -38.9416 -38.9416 -38.9416 -38.9416 -20.3549 -20.3549 -20.3215 -20.3215 -19.2714 -19.2714 -19.2710 -19.2710 -19.1859 -19.1859 -19.1754 -19.1754 -19.0445 -19.0445 -19.0292 -19.0292 -18.9594 -18.9594 -18.9432 -18.9432 -18.7945 -18.7945 -18.7827 -18.7827 -18.7738 -18.7738 -18.7525 -18.7525 -18.5298 -18.5298 -18.5093 -18.5093 -13.5678 -13.5678 -13.5603 -13.5603 -3.8593 -3.8593 -3.8160 -3.8160 -3.7839 -3.7839 -3.7144 -3.7144 -3.6047 -3.6047 -3.5650 -3.5650 -3.4785 -3.4785 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.6084 ( 24985 PWs) bands (ev): -80.0717 -80.0717 -80.0717 -80.0717 -49.8981 -49.8981 -49.8981 -49.8981 -38.9668 -38.9668 -38.9668 -38.9668 -38.9416 -38.9416 -38.9415 -38.9415 -20.3310 -20.3310 -20.3059 -20.3059 -19.2772 -19.2772 -19.2743 -19.2743 -19.2007 -19.2007 -19.1862 -19.1862 -19.0591 -19.0591 -19.0368 -19.0368 -18.9583 -18.9583 -18.9430 -18.9430 -18.8063 -18.8063 -18.7894 -18.7894 -18.7551 -18.7551 -18.7458 -18.7458 -18.5284 -18.5284 -18.5113 -18.5113 -13.5671 -13.5671 -13.5559 -13.5559 -3.9001 -3.9001 -3.8646 -3.8646 -3.8128 -3.8128 -3.7080 -3.7080 -3.6257 -3.6257 -3.5719 -3.5719 -3.4942 -3.4942 -3.4479 -3.4479 -3.2341 -3.2341 -3.1590 -3.1590 -3.0066 -3.0066 -2.8576 -2.8576 -2.4462 -2.4462 -2.4204 -2.4204 -1.6706 -1.6706 -1.6182 -1.6182 -1.5159 -1.5159 -1.4434 -1.4434 -1.2583 -1.2583 -1.0901 -1.0901 -1.0091 -1.0091 -0.9485 -0.9485 -0.8767 -0.8767 -0.7779 -0.7779 -0.5556 -0.5556 -0.5088 -0.5088 -0.4793 -0.4793 -0.3933 -0.3933 -0.3019 -0.3019 -0.2204 -0.2204 -0.1609 -0.1609 -0.1499 -0.1499 -0.1232 -0.1232 -0.0807 -0.0807 -0.0132 -0.0132 0.0726 0.0726 0.3926 0.3926 0.4649 0.4649 0.9481 0.9481 0.9921 0.9921 1.0198 1.0198 1.0343 1.0343 1.0674 1.0674 1.0943 1.0943 1.2698 1.2698 1.3685 1.3685 1.3898 1.3898 1.4283 1.4283 1.4669 1.4669 1.4913 1.4913 1.5007 1.5007 1.5300 1.5300 1.9045 1.9045 1.9901 1.9901 4.1495 4.1495 4.1695 4.1695 6.2197 6.2197 6.3402 6.3402 7.1643 7.1643 7.1995 7.1995 7.7812 7.7812 7.9000 7.9000 8.1853 8.1853 8.3093 8.3093 12.2269 12.2269 12.3509 12.3509 12.6080 12.6080 12.6330 12.6330 12.8116 12.8116 12.8437 12.8437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 25034 PWs) bands (ev): -80.0717 -80.0717 -80.0717 -80.0717 -49.8981 -49.8981 -49.8981 -49.8981 -38.9667 -38.9667 -38.9667 -38.9667 -38.9416 -38.9416 -38.9416 -38.9416 -20.3587 -20.3587 -20.3399 -20.3399 -19.2699 -19.2699 -19.2690 -19.2690 -19.1742 -19.1742 -19.1707 -19.1707 -19.0351 -19.0351 -19.0294 -19.0294 -18.9553 -18.9553 -18.9469 -18.9469 -18.7975 -18.7975 -18.7889 -18.7889 -18.7650 -18.7650 -18.7532 -18.7532 -18.5259 -18.5259 -18.5145 -18.5145 -13.5645 -13.5645 -13.5619 -13.5619 -3.8303 -3.8303 -3.7926 -3.7926 -3.7547 -3.7547 -3.7304 -3.7304 -3.5852 -3.5852 -3.5614 -3.5614 -3.5018 -3.5018 -3.4844 -3.4844 -3.3883 -3.3883 -3.3662 -3.3662 -3.0775 -3.0775 -3.0366 -3.0366 -2.4161 -2.4161 -2.3987 -2.3987 -1.7659 -1.7659 -1.6008 -1.6008 -1.5024 -1.5024 -1.3180 -1.3180 -1.2145 -1.2145 -1.1255 -1.1255 -1.0811 -1.0811 -0.9913 -0.9913 -0.7554 -0.7554 -0.5965 -0.5965 -0.5428 -0.5428 -0.4356 -0.4356 -0.4014 -0.4014 -0.3699 -0.3699 -0.3608 -0.3608 -0.3473 -0.3473 -0.2861 -0.2861 -0.1948 -0.1948 -0.1026 -0.1026 -0.0433 -0.0433 0.0392 0.0392 0.1350 0.1350 0.7409 0.7409 0.7730 0.7730 0.8189 0.8189 0.8898 0.8898 0.9751 0.9751 0.9845 0.9845 1.0134 1.0134 1.1145 1.1145 1.3056 1.3056 1.3193 1.3193 1.3456 1.3456 1.3931 1.3931 1.5347 1.5347 1.5433 1.5433 1.5661 1.5661 1.5720 1.5720 1.9779 1.9779 1.9852 1.9852 4.0312 4.0312 4.0374 4.0374 6.3567 6.3567 6.3882 6.3882 7.2383 7.2383 7.2485 7.2485 7.7460 7.7460 7.7625 7.7625 8.2454 8.2454 8.2636 8.2636 11.0482 11.0482 11.2641 11.2641 12.1254 12.1254 12.3863 12.3863 12.7490 12.7490 12.7618 12.7618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3042 ( 24999 PWs) bands (ev): -80.0717 -80.0717 -80.0717 -80.0717 -49.8981 -49.8981 -49.8981 -49.8981 -38.9667 -38.9667 -38.9667 -38.9667 -38.9416 -38.9416 -38.9416 -38.9416 -20.3459 -20.3459 -20.3292 -20.3292 -19.2723 -19.2723 -19.2720 -19.2720 -19.1842 -19.1842 -19.1789 -19.1789 -19.0406 -19.0406 -19.0330 -19.0330 -18.9548 -18.9548 -18.9467 -18.9467 -18.7967 -18.7967 -18.7900 -18.7900 -18.7634 -18.7634 -18.7527 -18.7527 -18.5248 -18.5248 -18.5145 -18.5145 -13.5643 -13.5643 -13.5605 -13.5605 -3.8685 -3.8685 -3.8414 -3.8414 -3.7619 -3.7619 -3.7248 -3.7248 -3.5929 -3.5929 -3.5524 -3.5524 -3.5140 -3.5140 -3.4720 -3.4720 -3.3544 -3.3544 -3.3250 -3.3250 -3.0319 -3.0319 -2.9694 -2.9694 -2.3936 -2.3936 -2.3508 -2.3508 -1.7050 -1.7050 -1.6310 -1.6310 -1.5034 -1.5034 -1.3715 -1.3715 -1.2480 -1.2480 -1.1167 -1.1167 -0.9837 -0.9837 -0.9649 -0.9649 -0.7917 -0.7917 -0.6756 -0.6756 -0.5670 -0.5670 -0.5221 -0.5221 -0.4283 -0.4283 -0.3558 -0.3558 -0.3152 -0.3152 -0.2558 -0.2558 -0.2376 -0.2376 -0.1993 -0.1993 -0.1842 -0.1842 -0.0887 -0.0887 0.0309 0.0309 0.0970 0.0970 0.6133 0.6133 0.6434 0.6434 0.8648 0.8648 0.9488 0.9488 0.9936 0.9936 1.0024 1.0024 1.0121 1.0121 1.1022 1.1022 1.3160 1.3160 1.3316 1.3316 1.3687 1.3687 1.3882 1.3882 1.5102 1.5102 1.5208 1.5208 1.5423 1.5423 1.5525 1.5525 1.9643 1.9643 1.9913 1.9913 4.0813 4.0813 4.0888 4.0888 6.3232 6.3232 6.3719 6.3719 7.2207 7.2207 7.2460 7.2460 7.7755 7.7755 7.8072 7.8072 8.2255 8.2255 8.2562 8.2562 11.5039 11.5039 11.7401 11.7401 12.2459 12.2459 12.3080 12.3080 12.6405 12.6405 12.7868 12.7868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6084 ( 24979 PWs) bands (ev): -80.0717 -80.0717 -80.0717 -80.0717 -49.8981 -49.8981 -49.8981 -49.8981 -38.9668 -38.9668 -38.9668 -38.9668 -38.9416 -38.9416 -38.9416 -38.9416 -20.3243 -20.3243 -20.3117 -20.3117 -19.2771 -19.2771 -19.2757 -19.2757 -19.1990 -19.1990 -19.1916 -19.1916 -19.0520 -19.0520 -19.0409 -19.0409 -18.9540 -18.9540 -18.9464 -18.9464 -18.8025 -18.8025 -18.7937 -18.7937 -18.7535 -18.7535 -18.7487 -18.7487 -18.5232 -18.5232 -18.5147 -18.5147 -13.5638 -13.5638 -13.5582 -13.5582 -3.9384 -3.9384 -3.9104 -3.9104 -3.7832 -3.7832 -3.7244 -3.7244 -3.6220 -3.6220 -3.5853 -3.5853 -3.5217 -3.5217 -3.4831 -3.4831 -3.1940 -3.1940 -3.1612 -3.1612 -2.9488 -2.9488 -2.8590 -2.8590 -2.3966 -2.3966 -2.3723 -2.3723 -1.6999 -1.6999 -1.6391 -1.6391 -1.4393 -1.4393 -1.3385 -1.3385 -1.1926 -1.1926 -1.1095 -1.1095 -0.9891 -0.9891 -0.8994 -0.8994 -0.8643 -0.8643 -0.8045 -0.8045 -0.6295 -0.6295 -0.5351 -0.5351 -0.4734 -0.4734 -0.3980 -0.3980 -0.3402 -0.3402 -0.3094 -0.3094 -0.2191 -0.2191 -0.1775 -0.1775 -0.1265 -0.1265 -0.0803 -0.0803 -0.0633 -0.0633 0.0029 0.0029 0.4647 0.4647 0.5353 0.5353 0.9478 0.9478 0.9838 0.9838 1.0063 1.0063 1.0319 1.0319 1.0482 1.0482 1.0776 1.0776 1.3157 1.3157 1.3755 1.3755 1.3777 1.3777 1.4015 1.4015 1.4695 1.4695 1.4812 1.4812 1.4955 1.4955 1.5130 1.5130 1.9488 1.9488 1.9919 1.9919 4.1543 4.1543 4.1643 4.1643 6.2729 6.2729 6.3370 6.3370 7.2108 7.2108 7.2304 7.2304 7.7916 7.7916 7.8547 7.8547 8.2135 8.2135 8.2759 8.2759 12.1363 12.1363 12.1584 12.1584 12.6508 12.6509 12.8175 12.8175 12.9057 12.9059 12.9725 12.9729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.0553 ev ! total energy = -1215.93084013 Ry Harris-Foulkes estimate = -1215.93084014 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -866.18908755 Ry hartree contribution = 506.29067420 Ry xc contribution = -245.28064811 Ry ewald contribution = -610.75177867 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsReF8.save init_run : 3.90s CPU 4.06s WALL ( 1 calls) electrons : 130.30s CPU 131.28s WALL ( 1 calls) Called by init_run: wfcinit : 3.25s CPU 3.30s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 113.17s CPU 113.94s WALL ( 10 calls) sum_band : 14.56s CPU 14.69s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.08s WALL ( 11 calls) newd : 2.63s CPU 2.68s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.29s WALL ( 189 calls) cegterg : 109.24s CPU 110.01s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.55s CPU 0.55s WALL ( 90 calls) addusdens : 0.48s CPU 0.48s WALL ( 10 calls) Called by *egterg: h_psi : 67.24s CPU 67.97s WALL ( 444 calls) s_psi : 5.45s CPU 5.47s WALL ( 444 calls) g_psi : 0.13s CPU 0.12s WALL ( 345 calls) cdiaghg : 23.41s CPU 23.46s WALL ( 435 calls) cegterg:over : 5.80s CPU 5.76s WALL ( 345 calls) cegterg:upda : 4.39s CPU 4.47s WALL ( 345 calls) cegterg:last : 1.84s CPU 1.85s WALL ( 90 calls) cdiaghg:chol : 1.15s CPU 1.24s WALL ( 435 calls) cdiaghg:inve : 1.03s CPU 0.98s WALL ( 435 calls) cdiaghg:para : 1.96s CPU 1.93s WALL ( 870 calls) Called by h_psi: h_psi:vloc : 54.28s CPU 54.90s WALL ( 444 calls) h_psi:vnl : 12.64s CPU 12.73s WALL ( 444 calls) add_vuspsi : 6.58s CPU 6.59s WALL ( 444 calls) General routines calbec : 8.33s CPU 8.42s WALL ( 534 calls) fft : 0.14s CPU 0.14s WALL ( 205 calls) fftw : 62.56s CPU 63.13s WALL ( 213768 calls) Parallel routines fft_scatter : 32.24s CPU 32.49s WALL ( 213973 calls) PWSCF : 2m22.48s CPU 2m26.78s WALL This run was terminated on: 14:34:51 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=