Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 56 55 15 4038 3901 545 Max 57 56 16 4047 3923 555 Sum 4075 3987 1081 291033 281729 39707 bravais-lattice index = 14 lattice parameter (alat) = 9.6535 a.u. unit-cell volume = 2914.0838 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 9.653476 celldm(2)= 1.679195 celldm(3)= 1.929078 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 1.679195 0.000000 ) a(3) = ( 0.000000 0.000000 1.929078 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.595523 -0.000000 ) b(3) = ( 0.000000 0.000000 0.518382 ) PseudoPot. # 1 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 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 Rb 9.00 85.46780 Rb( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8395975 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9645388 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8395975 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9645388 ) 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8395975 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9645388 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8395975 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9645388 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1727942), wk = 0.0370370 k( 3) = ( 0.0000000 0.1985078 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1985078 0.1727942), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1727942), wk = 0.0740741 k( 7) = ( 0.1666667 0.1985078 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1985078 0.1727942), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1727942), wk = 0.0740741 k( 11) = ( 0.3333333 0.1985078 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1985078 0.1727942), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1727942), wk = 0.0370370 k( 15) = ( -0.5000000 0.1985078 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1985078 0.1727942), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 291033 G-vectors FFT dimensions: ( 60, 96, 108) Smooth grid: 281729 G-vectors FFT dimensions: ( 60, 96, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.91 Mb ( 1008, 124) NL pseudopotentials 3.81 Mb ( 504, 496) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 4040) G-vector shells 0.02 Mb ( 2048) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.63 Mb ( 1008, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.88 Mb ( 496, 2, 124) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 103.75552, renormalised to 104.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 121.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 32.3 secs total energy = -491.20676710 Ry Harris-Foulkes estimate = -495.34470754 Ry estimated scf accuracy < 5.27999545 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-03, avg # of iterations = 4.6 total cpu time spent up to now is 55.3 secs total energy = -491.78534818 Ry Harris-Foulkes estimate = -494.50959051 Ry estimated scf accuracy < 5.49786687 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-03, avg # of iterations = 2.3 total cpu time spent up to now is 72.4 secs total energy = -493.28717392 Ry Harris-Foulkes estimate = -493.37642992 Ry estimated scf accuracy < 0.23508753 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 5.2 total cpu time spent up to now is 93.2 secs total energy = -493.31782758 Ry Harris-Foulkes estimate = -493.32631145 Ry estimated scf accuracy < 0.02165926 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 7.8 total cpu time spent up to now is 116.1 secs total energy = -493.32353579 Ry Harris-Foulkes estimate = -493.32392991 Ry estimated scf accuracy < 0.00158509 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 8.6 total cpu time spent up to now is 140.5 secs total energy = -493.32366266 Ry Harris-Foulkes estimate = -493.32382326 Ry estimated scf accuracy < 0.00039263 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-07, avg # of iterations = 2.0 total cpu time spent up to now is 157.8 secs total energy = -493.32369582 Ry Harris-Foulkes estimate = -493.32371423 Ry estimated scf accuracy < 0.00004144 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 3.0 total cpu time spent up to now is 177.3 secs total energy = -493.32370600 Ry Harris-Foulkes estimate = -493.32370655 Ry estimated scf accuracy < 0.00000128 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 3.8 total cpu time spent up to now is 202.1 secs total energy = -493.32370695 Ry Harris-Foulkes estimate = -493.32370692 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-11, avg # of iterations = 2.1 total cpu time spent up to now is 221.1 secs total energy = -493.32370697 Ry Harris-Foulkes estimate = -493.32370698 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-11, avg # of iterations = 2.1 total cpu time spent up to now is 238.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 35161 PWs) bands (ev): -20.8690 -20.8690 -20.8663 -20.8663 -20.8411 -20.8411 -20.8411 -20.8411 -15.3807 -15.3807 -15.3518 -15.3518 -15.3331 -15.3331 -15.2993 -15.2993 -7.3480 -7.3480 -7.3375 -7.3375 -7.3111 -7.3111 -7.2032 -7.2032 -5.7745 -5.7745 -5.7482 -5.7482 -5.6621 -5.6621 -5.5830 -5.5830 -5.0758 -5.0758 -4.9774 -4.9774 -4.8712 -4.8712 -4.8476 -4.8476 -4.8461 -4.8461 -4.8137 -4.8137 -4.7796 -4.7796 -4.7141 -4.7141 -4.1383 -4.1383 -4.0996 -4.0996 -4.0578 -4.0578 -3.9659 -3.9659 -2.8616 -2.8616 -2.8310 -2.8310 -2.7409 -2.7409 -2.7384 -2.7384 -2.5600 -2.5600 -2.5280 -2.5280 -2.4960 -2.4960 -2.4425 -2.4425 2.3868 2.3868 2.4271 2.4271 2.5141 2.5141 2.7685 2.7685 3.3009 3.3009 3.3734 3.3734 3.3765 3.3765 3.4923 3.4923 3.5846 3.5846 3.6380 3.6380 3.6518 3.6518 3.7604 3.7604 4.0071 4.0071 4.5245 4.5245 4.7957 4.7957 4.8170 4.8170 7.8352 7.8352 8.0268 8.0268 8.2169 8.2169 8.3201 8.3201 8.4672 8.4672 8.9857 8.9857 9.0671 9.0671 9.2069 9.2069 9.2744 9.2744 9.3621 9.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1728 ( 35217 PWs) bands (ev): -20.8683 -20.8683 -20.8670 -20.8670 -20.8411 -20.8411 -20.8411 -20.8411 -15.3767 -15.3767 -15.3646 -15.3646 -15.3191 -15.3191 -15.3045 -15.3045 -7.3502 -7.3502 -7.3270 -7.3270 -7.2930 -7.2930 -7.2315 -7.2315 -5.7675 -5.7675 -5.7543 -5.7543 -5.6424 -5.6424 -5.6029 -5.6029 -5.0523 -5.0523 -5.0032 -5.0032 -4.8640 -4.8640 -4.8534 -4.8534 -4.8299 -4.8299 -4.8160 -4.8160 -4.7737 -4.7737 -4.7429 -4.7429 -4.1308 -4.1308 -4.1174 -4.1174 -4.0222 -4.0222 -3.9799 -3.9799 -2.8518 -2.8518 -2.8346 -2.8346 -2.7415 -2.7415 -2.7310 -2.7310 -2.5697 -2.5697 -2.5513 -2.5513 -2.4708 -2.4708 -2.4463 -2.4463 2.3754 2.3754 2.4012 2.4012 2.5944 2.5944 2.7157 2.7157 3.2961 3.2961 3.3308 3.3308 3.4489 3.4489 3.4772 3.4772 3.4976 3.4976 3.5680 3.5680 3.7145 3.7145 3.7407 3.7407 4.2446 4.2446 4.4724 4.4724 4.7726 4.7726 4.7800 4.7800 7.9793 7.9793 8.0376 8.0376 8.3119 8.3119 8.3529 8.3529 8.3742 8.3742 8.8206 8.8206 9.0075 9.0075 9.0752 9.0752 9.2099 9.2099 9.2998 9.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1985-0.0000 ( 35230 PWs) bands (ev): -20.8682 -20.8682 -20.8668 -20.8668 -20.8413 -20.8413 -20.8413 -20.8413 -15.3736 -15.3736 -15.3591 -15.3591 -15.3247 -15.3247 -15.3078 -15.3078 -7.3465 -7.3465 -7.3428 -7.3428 -7.2789 -7.2789 -7.2265 -7.2265 -5.7727 -5.7727 -5.7599 -5.7599 -5.6422 -5.6422 -5.6035 -5.6035 -5.0521 -5.0521 -5.0060 -5.0060 -4.8672 -4.8672 -4.8554 -4.8554 -4.8277 -4.8277 -4.8038 -4.8038 -4.7741 -4.7741 -4.7388 -4.7388 -4.1438 -4.1438 -4.1233 -4.1233 -4.0165 -4.0165 -3.9748 -3.9748 -2.8585 -2.8585 -2.8450 -2.8450 -2.7007 -2.7007 -2.6671 -2.6671 -2.5927 -2.5927 -2.5612 -2.5612 -2.5118 -2.5118 -2.4640 -2.4640 2.4182 2.4182 2.4847 2.4847 2.5192 2.5192 2.6872 2.6872 3.2900 3.2900 3.3476 3.3476 3.4125 3.4125 3.4345 3.4345 3.4763 3.4763 3.5583 3.5583 3.7047 3.7047 3.7273 3.7273 4.3200 4.3200 4.5726 4.5726 4.6637 4.6637 4.7263 4.7263 8.0626 8.0626 8.2359 8.2359 8.3013 8.3013 8.4410 8.4410 8.5666 8.5666 8.7726 8.7726 9.0461 9.0461 9.0640 9.0640 9.2008 9.2008 9.2868 9.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1985 0.1728 ( 35245 PWs) bands (ev): -20.8678 -20.8678 -20.8672 -20.8672 -20.8413 -20.8413 -20.8413 -20.8413 -15.3713 -15.3713 -15.3646 -15.3646 -15.3186 -15.3186 -15.3106 -15.3106 -7.3371 -7.3371 -7.3165 -7.3165 -7.2911 -7.2911 -7.2516 -7.2516 -5.7668 -5.7668 -5.7600 -5.7600 -5.6359 -5.6359 -5.6160 -5.6160 -5.0404 -5.0404 -5.0172 -5.0172 -4.8600 -4.8600 -4.8505 -4.8505 -4.8323 -4.8323 -4.8168 -4.8168 -4.7661 -4.7661 -4.7508 -4.7508 -4.1298 -4.1298 -4.1162 -4.1162 -4.0117 -4.0117 -3.9878 -3.9878 -2.8454 -2.8454 -2.8357 -2.8357 -2.6982 -2.6982 -2.6786 -2.6786 -2.6015 -2.6015 -2.5838 -2.5838 -2.4900 -2.4900 -2.4694 -2.4694 2.4291 2.4291 2.4741 2.4741 2.5517 2.5517 2.6428 2.6428 3.2638 3.2638 3.3022 3.3022 3.3727 3.3727 3.3898 3.3898 3.5768 3.5768 3.6605 3.6605 3.6858 3.6858 3.7242 3.7242 4.3971 4.3971 4.5309 4.5309 4.6580 4.6580 4.6962 4.6962 8.1469 8.1469 8.2317 8.2317 8.3671 8.3671 8.4735 8.4735 8.5645 8.5645 8.7847 8.7847 9.0148 9.0148 9.1554 9.1554 9.1823 9.1824 9.1994 9.1995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 35203 PWs) bands (ev): -20.8665 -20.8665 -20.8641 -20.8641 -20.8423 -20.8423 -20.8423 -20.8423 -15.3761 -15.3761 -15.3462 -15.3462 -15.3349 -15.3349 -15.3007 -15.3007 -7.3665 -7.3665 -7.3385 -7.3385 -7.3238 -7.3238 -7.2305 -7.2305 -5.7766 -5.7766 -5.7463 -5.7463 -5.6586 -5.6586 -5.5699 -5.5699 -5.0515 -5.0515 -4.9985 -4.9985 -4.9439 -4.9439 -4.8898 -4.8898 -4.8167 -4.8167 -4.8082 -4.8082 -4.7653 -4.7653 -4.7197 -4.7197 -4.1102 -4.1102 -4.1015 -4.1015 -4.0648 -4.0648 -3.9649 -3.9649 -2.8675 -2.8675 -2.8361 -2.8361 -2.7708 -2.7708 -2.7192 -2.7192 -2.5891 -2.5891 -2.5579 -2.5579 -2.4883 -2.4883 -2.4346 -2.4346 2.3716 2.3716 2.4141 2.4141 2.4467 2.4467 2.6488 2.6488 3.3926 3.3926 3.4406 3.4406 3.4702 3.4702 3.5891 3.5891 3.6061 3.6061 3.6177 3.6177 3.6548 3.6548 3.6890 3.6890 4.2577 4.2577 4.6606 4.6606 4.7697 4.7697 4.7852 4.7852 8.1023 8.1023 8.2005 8.2005 8.4216 8.4216 8.4394 8.4394 8.4684 8.4684 8.7668 8.7668 8.9099 8.9099 9.0081 9.0081 9.2026 9.2026 9.5711 9.5712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1728 ( 35179 PWs) bands (ev): -20.8659 -20.8659 -20.8647 -20.8647 -20.8423 -20.8423 -20.8423 -20.8423 -15.3722 -15.3722 -15.3602 -15.3602 -15.3198 -15.3198 -15.3057 -15.3057 -7.3599 -7.3599 -7.3374 -7.3374 -7.3077 -7.3077 -7.2555 -7.2555 -5.7693 -5.7693 -5.7539 -5.7539 -5.6404 -5.6404 -5.5882 -5.5882 -5.0414 -5.0414 -5.0082 -5.0082 -4.9300 -4.9300 -4.8826 -4.8826 -4.8466 -4.8466 -4.8076 -4.8076 -4.7560 -4.7560 -4.7286 -4.7286 -4.1142 -4.1142 -4.0998 -4.0998 -4.0436 -4.0436 -3.9756 -3.9756 -2.8630 -2.8630 -2.8249 -2.8249 -2.7651 -2.7651 -2.7234 -2.7234 -2.6035 -2.6035 -2.5697 -2.5697 -2.4809 -2.4809 -2.4334 -2.4334 2.3777 2.3777 2.4025 2.4025 2.5065 2.5065 2.6057 2.6057 3.3995 3.3995 3.4198 3.4198 3.5083 3.5083 3.5584 3.5584 3.5826 3.5826 3.6034 3.6034 3.6617 3.6617 3.6759 3.6759 4.3941 4.3941 4.5879 4.5879 4.7615 4.7615 4.7689 4.7689 8.1485 8.1485 8.1819 8.1819 8.3848 8.3848 8.4402 8.4402 8.5365 8.5365 8.8240 8.8240 8.8506 8.8506 8.9433 8.9433 9.2077 9.2077 9.4303 9.4304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1985-0.0000 ( 35231 PWs) bands (ev): -20.8658 -20.8658 -20.8645 -20.8645 -20.8424 -20.8424 -20.8424 -20.8424 -15.3688 -15.3688 -15.3538 -15.3538 -15.3264 -15.3264 -15.3093 -15.3093 -7.3664 -7.3664 -7.3440 -7.3440 -7.2965 -7.2965 -7.2507 -7.2507 -5.7760 -5.7760 -5.7555 -5.7555 -5.6476 -5.6476 -5.5772 -5.5772 -5.0418 -5.0418 -5.0191 -5.0191 -4.9064 -4.9064 -4.8850 -4.8850 -4.8249 -4.8249 -4.8104 -4.8104 -4.7691 -4.7691 -4.7179 -4.7179 -4.1736 -4.1736 -4.0856 -4.0856 -4.0207 -4.0207 -3.9740 -3.9740 -2.9030 -2.9030 -2.8135 -2.8135 -2.7236 -2.7236 -2.6607 -2.6607 -2.6247 -2.6247 -2.5615 -2.5615 -2.5235 -2.5235 -2.4668 -2.4668 2.3768 2.3768 2.4181 2.4181 2.4867 2.4867 2.6010 2.6010 3.4075 3.4075 3.4426 3.4426 3.4895 3.4895 3.5281 3.5281 3.5426 3.5426 3.5833 3.5833 3.6883 3.6883 3.7088 3.7088 4.4196 4.4196 4.6557 4.6557 4.6709 4.6709 4.7415 4.7415 8.2304 8.2304 8.3640 8.3640 8.4011 8.4011 8.5463 8.5463 8.6072 8.6072 8.9166 8.9166 8.9556 8.9556 9.1483 9.1483 9.1717 9.1717 9.2841 9.2841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1985 0.1728 ( 35214 PWs) bands (ev): -20.8654 -20.8654 -20.8648 -20.8648 -20.8424 -20.8424 -20.8424 -20.8424 -15.3664 -15.3664 -15.3595 -15.3595 -15.3201 -15.3201 -15.3121 -15.3121 -7.3510 -7.3510 -7.3279 -7.3279 -7.3070 -7.3070 -7.2726 -7.2726 -5.7708 -5.7708 -5.7607 -5.7607 -5.6328 -5.6328 -5.5948 -5.5948 -5.0403 -5.0403 -5.0222 -5.0222 -4.9052 -4.9052 -4.8814 -4.8814 -4.8253 -4.8253 -4.8092 -4.8092 -4.7637 -4.7637 -4.7330 -4.7330 -4.1429 -4.1429 -4.0982 -4.0982 -4.0184 -4.0184 -3.9848 -3.9848 -2.8695 -2.8695 -2.8200 -2.8200 -2.7213 -2.7213 -2.6830 -2.6830 -2.6237 -2.6237 -2.5834 -2.5834 -2.5081 -2.5081 -2.4713 -2.4713 2.4090 2.4090 2.4564 2.4564 2.4814 2.4814 2.5649 2.5649 3.3789 3.3789 3.4147 3.4147 3.4533 3.4533 3.4739 3.4739 3.6192 3.6192 3.6410 3.6410 3.6842 3.6842 3.6989 3.6989 4.4806 4.4806 4.5980 4.5980 4.6830 4.6830 4.7215 4.7215 8.2536 8.2536 8.3568 8.3568 8.4320 8.4320 8.5081 8.5081 8.6789 8.6789 8.8469 8.8469 8.9419 8.9419 9.1210 9.1210 9.2057 9.2057 9.2602 9.2602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 35218 PWs) bands (ev): -20.8600 -20.8600 -20.8583 -20.8583 -20.8461 -20.8461 -20.8457 -20.8457 -15.3647 -15.3647 -15.3408 -15.3408 -15.3324 -15.3324 -15.3061 -15.3061 -7.3829 -7.3829 -7.3517 -7.3517 -7.3493 -7.3493 -7.2950 -7.2950 -5.7672 -5.7672 -5.7071 -5.7071 -5.6810 -5.6810 -5.5693 -5.5693 -5.0582 -5.0582 -5.0112 -5.0112 -4.9576 -4.9576 -4.9352 -4.9352 -4.8501 -4.8501 -4.7904 -4.7904 -4.7743 -4.7743 -4.7474 -4.7474 -4.0985 -4.0985 -4.0873 -4.0873 -4.0361 -4.0361 -3.9773 -3.9773 -2.8815 -2.8815 -2.8212 -2.8212 -2.7902 -2.7902 -2.7176 -2.7176 -2.6719 -2.6719 -2.6057 -2.6057 -2.4780 -2.4780 -2.4302 -2.4302 2.2278 2.2278 2.4219 2.4219 2.4595 2.4595 2.5585 2.5585 3.4450 3.4450 3.5319 3.5319 3.5775 3.5775 3.6000 3.6000 3.6411 3.6411 3.6794 3.6794 3.6823 3.6823 3.7528 3.7528 4.7004 4.7004 4.7227 4.7227 4.7269 4.7269 4.8939 4.8939 8.1805 8.1805 8.2360 8.2360 8.4076 8.4076 8.5600 8.5600 8.7089 8.7089 8.8991 8.8991 8.9532 8.9532 9.1152 9.1152 9.3852 9.3852 9.6308 9.6308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1728 ( 35213 PWs) bands (ev): -20.8596 -20.8596 -20.8588 -20.8588 -20.8460 -20.8460 -20.8458 -20.8458 -15.3614 -15.3614 -15.3517 -15.3517 -15.3209 -15.3209 -15.3100 -15.3100 -7.3735 -7.3735 -7.3575 -7.3575 -7.3382 -7.3382 -7.3098 -7.3098 -5.7575 -5.7575 -5.7162 -5.7162 -5.6656 -5.6656 -5.5872 -5.5872 -5.0372 -5.0372 -5.0186 -5.0186 -4.9535 -4.9535 -4.9019 -4.9019 -4.8802 -4.8802 -4.8127 -4.8127 -4.7765 -4.7765 -4.7478 -4.7478 -4.1038 -4.1038 -4.0893 -4.0893 -4.0292 -4.0292 -3.9782 -3.9782 -2.8769 -2.8769 -2.8407 -2.8407 -2.7654 -2.7654 -2.7472 -2.7472 -2.6485 -2.6485 -2.6081 -2.6081 -2.4738 -2.4738 -2.4255 -2.4255 2.2558 2.2558 2.3362 2.3362 2.5292 2.5292 2.5628 2.5628 3.4602 3.4602 3.4982 3.4982 3.5862 3.5862 3.6046 3.6046 3.6342 3.6342 3.6385 3.6385 3.7143 3.7143 3.7511 3.7511 4.6766 4.6766 4.7022 4.7022 4.7934 4.7934 4.8650 4.8650 8.1897 8.1897 8.2304 8.2304 8.3853 8.3853 8.4219 8.4219 8.8139 8.8139 8.8894 8.8894 9.0796 9.0796 9.3411 9.3411 9.3815 9.3815 9.4691 9.4691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1985-0.0000 ( 35211 PWs) bands (ev): -20.8595 -20.8595 -20.8587 -20.8587 -20.8461 -20.8461 -20.8459 -20.8459 -15.3567 -15.3567 -15.3406 -15.3406 -15.3322 -15.3322 -15.3148 -15.3148 -7.3838 -7.3838 -7.3575 -7.3575 -7.3345 -7.3345 -7.3083 -7.3083 -5.7636 -5.7636 -5.7113 -5.7113 -5.6725 -5.6725 -5.5724 -5.5724 -5.0471 -5.0471 -5.0173 -5.0173 -4.9257 -4.9257 -4.9051 -4.9051 -4.8697 -4.8697 -4.8158 -4.8158 -4.7825 -4.7825 -4.7190 -4.7190 -4.1555 -4.1555 -4.0584 -4.0584 -4.0276 -4.0276 -3.9881 -3.9881 -2.9030 -2.9030 -2.8078 -2.8078 -2.7667 -2.7667 -2.7035 -2.7035 -2.6485 -2.6485 -2.5797 -2.5797 -2.5405 -2.5405 -2.4830 -2.4830 2.2843 2.2843 2.4429 2.4429 2.4542 2.4542 2.4703 2.4703 3.4993 3.4993 3.5469 3.5469 3.5661 3.5661 3.6098 3.6098 3.6448 3.6448 3.6562 3.6562 3.6883 3.6883 3.7466 3.7466 4.6835 4.6835 4.6929 4.6929 4.7712 4.7712 4.8481 4.8481 8.3448 8.3448 8.4005 8.4005 8.4081 8.4081 8.6340 8.6340 8.8857 8.8857 8.9081 8.9081 9.0257 9.0257 9.2832 9.2832 9.4195 9.4195 9.5227 9.5228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1985 0.1728 ( 35220 PWs) bands (ev): -20.8593 -20.8593 -20.8589 -20.8589 -20.8460 -20.8460 -20.8459 -20.8459 -15.3544 -15.3544 -15.3477 -15.3477 -15.3247 -15.3247 -15.3174 -15.3174 -7.3710 -7.3710 -7.3518 -7.3518 -7.3400 -7.3400 -7.3209 -7.3209 -5.7537 -5.7537 -5.7252 -5.7252 -5.6509 -5.6509 -5.5947 -5.5947 -5.0345 -5.0345 -5.0215 -5.0215 -4.9211 -4.9211 -4.8942 -4.8942 -4.8661 -4.8661 -4.8253 -4.8253 -4.7804 -4.7804 -4.7405 -4.7405 -4.1304 -4.1304 -4.0809 -4.0809 -4.0269 -4.0269 -3.9932 -3.9932 -2.8750 -2.8750 -2.8317 -2.8317 -2.7565 -2.7565 -2.7302 -2.7302 -2.6324 -2.6324 -2.5901 -2.5901 -2.5264 -2.5264 -2.4823 -2.4823 2.3197 2.3197 2.3938 2.3938 2.4751 2.4751 2.4948 2.4948 3.5072 3.5072 3.5209 3.5209 3.5762 3.5762 3.6117 3.6117 3.6276 3.6276 3.6464 3.6464 3.6928 3.6928 3.7289 3.7289 4.6805 4.6805 4.6969 4.6969 4.7873 4.7873 4.8274 4.8274 8.3317 8.3317 8.3773 8.3773 8.4242 8.4242 8.5195 8.5195 8.9043 8.9043 9.0034 9.0034 9.1416 9.1416 9.2437 9.2437 9.3879 9.3879 9.4637 9.4638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 35224 PWs) bands (ev): -20.8524 -20.8524 -20.8524 -20.8524 -20.8515 -20.8515 -20.8515 -20.8515 -15.3514 -15.3514 -15.3514 -15.3514 -15.3172 -15.3172 -15.3172 -15.3172 -7.3690 -7.3690 -7.3690 -7.3690 -7.3505 -7.3505 -7.3505 -7.3505 -5.7312 -5.7312 -5.7312 -5.7312 -5.6265 -5.6265 -5.6265 -5.6265 -5.0444 -5.0444 -5.0444 -5.0444 -4.9483 -4.9483 -4.9483 -4.9483 -4.8310 -4.8310 -4.8310 -4.8310 -4.7684 -4.7684 -4.7684 -4.7684 -4.0865 -4.0865 -4.0865 -4.0865 -4.0030 -4.0030 -4.0030 -4.0030 -2.8514 -2.8514 -2.8514 -2.8514 -2.7517 -2.7517 -2.7517 -2.7517 -2.6805 -2.6805 -2.6805 -2.6805 -2.4479 -2.4479 -2.4479 -2.4479 2.2538 2.2538 2.2538 2.2538 2.5626 2.5626 2.5626 2.5626 3.4381 3.4381 3.4381 3.4381 3.6258 3.6258 3.6258 3.6258 3.6770 3.6770 3.6770 3.6770 3.8052 3.8052 3.8052 3.8052 4.7026 4.7026 4.7026 4.7026 4.9529 4.9529 4.9529 4.9529 8.0274 8.0274 8.0274 8.0274 8.4468 8.4468 8.4468 8.4468 8.9095 8.9095 8.9095 8.9095 9.4608 9.4608 9.4608 9.4608 9.5246 9.5246 9.5246 9.5246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1728 ( 35206 PWs) bands (ev): -20.8524 -20.8524 -20.8524 -20.8524 -20.8515 -20.8515 -20.8515 -20.8515 -15.3514 -15.3514 -15.3514 -15.3514 -15.3172 -15.3172 -15.3172 -15.3172 -7.3693 -7.3693 -7.3662 -7.3662 -7.3531 -7.3531 -7.3499 -7.3499 -5.7205 -5.7205 -5.7162 -5.7162 -5.6414 -5.6414 -5.6395 -5.6395 -5.0312 -5.0312 -5.0261 -5.0261 -4.9531 -4.9531 -4.9105 -4.9105 -4.8524 -4.8524 -4.8365 -4.8365 -4.8000 -4.8000 -4.7762 -4.7762 -4.1080 -4.1080 -4.0986 -4.0986 -3.9989 -3.9989 -3.9835 -3.9835 -2.8874 -2.8874 -2.8525 -2.8525 -2.7680 -2.7680 -2.7519 -2.7519 -2.6688 -2.6688 -2.6260 -2.6260 -2.4539 -2.4539 -2.4321 -2.4321 2.2242 2.2242 2.2271 2.2271 2.5914 2.5914 2.5966 2.5966 3.4326 3.4326 3.4348 3.4348 3.6078 3.6078 3.6084 3.6084 3.6734 3.6734 3.6758 3.6758 3.8114 3.8114 3.8118 3.8118 4.7204 4.7204 4.7204 4.7204 4.9431 4.9431 4.9434 4.9434 8.1373 8.1373 8.1387 8.1387 8.3406 8.3406 8.3520 8.3520 8.8622 8.8622 8.8662 8.8662 9.3883 9.3883 9.4492 9.4492 9.5317 9.5317 9.6179 9.6179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1985 0.0000 ( 35222 PWs) bands (ev): -20.8522 -20.8522 -20.8522 -20.8522 -20.8517 -20.8517 -20.8517 -20.8517 -15.3429 -15.3429 -15.3429 -15.3429 -15.3258 -15.3258 -15.3258 -15.3258 -7.3690 -7.3690 -7.3690 -7.3690 -7.3546 -7.3546 -7.3546 -7.3546 -5.7220 -5.7220 -5.7220 -5.7220 -5.6314 -5.6314 -5.6314 -5.6314 -5.0134 -5.0134 -5.0134 -5.0134 -4.9624 -4.9624 -4.9624 -4.9624 -4.8224 -4.8224 -4.8224 -4.8224 -4.7695 -4.7695 -4.7695 -4.7695 -4.0945 -4.0945 -4.0945 -4.0945 -4.0124 -4.0124 -4.0124 -4.0124 -2.8342 -2.8342 -2.8342 -2.8342 -2.7795 -2.7795 -2.7795 -2.7795 -2.6280 -2.6280 -2.6280 -2.6280 -2.5135 -2.5135 -2.5135 -2.5135 2.3244 2.3244 2.3244 2.3244 2.4825 2.4825 2.4825 2.4825 3.4865 3.4865 3.4865 3.4865 3.5714 3.5714 3.5714 3.5714 3.7270 3.7270 3.7270 3.7270 3.7848 3.7848 3.7848 3.7848 4.7564 4.7564 4.7564 4.7564 4.8837 4.8837 4.8837 4.8837 8.2511 8.2511 8.2511 8.2511 8.6317 8.6317 8.6317 8.6317 8.8324 8.8324 8.8324 8.8324 9.1675 9.1675 9.1675 9.1675 9.5282 9.5282 9.5282 9.5282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1985 0.1728 ( 35198 PWs) bands (ev): -20.8521 -20.8521 -20.8521 -20.8521 -20.8517 -20.8517 -20.8517 -20.8517 -15.3429 -15.3429 -15.3429 -15.3429 -15.3258 -15.3258 -15.3258 -15.3258 -7.3671 -7.3671 -7.3666 -7.3666 -7.3567 -7.3567 -7.3562 -7.3562 -5.7090 -5.7090 -5.7011 -5.7011 -5.6554 -5.6554 -5.6450 -5.6450 -5.0033 -5.0033 -5.0026 -5.0026 -4.9497 -4.9497 -4.9406 -4.9406 -4.8386 -4.8386 -4.8309 -4.8309 -4.7932 -4.7932 -4.7774 -4.7774 -4.1068 -4.1068 -4.0821 -4.0821 -4.0307 -4.0307 -4.0038 -4.0038 -2.8539 -2.8539 -2.8524 -2.8524 -2.7773 -2.7773 -2.7640 -2.7640 -2.6269 -2.6269 -2.6049 -2.6049 -2.5079 -2.5079 -2.5028 -2.5028 2.3102 2.3102 2.3114 2.3114 2.4954 2.4954 2.4980 2.4980 3.4887 3.4887 3.4907 3.4907 3.5861 3.5861 3.5874 3.5874 3.7004 3.7004 3.7009 3.7009 3.7778 3.7778 3.7793 3.7793 4.7661 4.7661 4.7661 4.7661 4.8787 4.8787 4.8791 4.8791 8.3356 8.3356 8.3394 8.3394 8.5085 8.5085 8.5247 8.5247 8.8948 8.8948 8.8974 8.8974 9.0952 9.0952 9.1054 9.1054 9.5529 9.5529 9.5684 9.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8388 ev ! total energy = -493.32370697 Ry Harris-Foulkes estimate = -493.32370697 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -91.32799529 Ry hartree contribution = 86.15767330 Ry xc contribution = -139.76563877 Ry ewald contribution = -348.38774621 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CsRbC2.save init_run : 7.52s CPU 7.77s WALL ( 1 calls) electrons : 221.58s CPU 227.10s WALL ( 1 calls) Called by init_run: wfcinit : 6.70s CPU 6.83s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 192.49s CPU 196.97s WALL ( 11 calls) sum_band : 23.92s CPU 24.48s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.12s WALL ( 12 calls) newd : 5.20s CPU 5.68s WALL ( 12 calls) mix_rho : 0.13s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.83s CPU 0.92s WALL ( 368 calls) cegterg : 176.85s CPU 180.95s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.15s WALL ( 176 calls) addusdens : 0.54s CPU 0.90s WALL ( 11 calls) Called by *egterg: h_psi : 123.12s CPU 124.32s WALL ( 916 calls) s_psi : 11.04s CPU 11.05s WALL ( 916 calls) g_psi : 0.23s CPU 0.24s WALL ( 724 calls) cdiaghg : 25.12s CPU 25.20s WALL ( 900 calls) cegterg:over : 8.98s CPU 8.96s WALL ( 724 calls) cegterg:upda : 7.60s CPU 7.59s WALL ( 724 calls) cegterg:last : 2.61s CPU 2.61s WALL ( 176 calls) cdiaghg:chol : 1.18s CPU 1.20s WALL ( 900 calls) cdiaghg:inve : 0.91s CPU 0.88s WALL ( 900 calls) cdiaghg:para : 1.73s CPU 1.80s WALL ( 1800 calls) Called by h_psi: h_psi:vloc : 95.04s CPU 96.14s WALL ( 916 calls) h_psi:vnl : 27.47s CPU 27.58s WALL ( 916 calls) add_vuspsi : 14.63s CPU 14.66s WALL ( 916 calls) General routines calbec : 17.22s CPU 17.30s WALL ( 1092 calls) fft : 0.29s CPU 0.33s WALL ( 356 calls) ffts : 0.08s CPU 0.08s WALL ( 92 calls) fftw : 106.64s CPU 107.74s WALL ( 291516 calls) interpolate : 0.16s CPU 0.17s WALL ( 92 calls) Parallel routines fft_scatter : 53.09s CPU 53.16s WALL ( 291964 calls) PWSCF : 4m 0.59s CPU 4m11.61s WALL This run was terminated on: 4:28:51 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=