Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:23:54 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file B.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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 115 113 30 8063 7866 1098 Max 116 114 31 8068 7896 1105 Sum 4161 4089 1099 290373 283679 39611 bravais-lattice index = 14 lattice parameter (alat) = 11.1403 a.u. unit-cell volume = 2934.9881 (a.u.)^3 number of atoms/cell = 24 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 = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.140313 celldm(2)= 1.295495 celldm(3)= 1.638621 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 1.295495 0.000000 ) a(3) = ( 0.000000 0.000000 1.638621 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.771906 -0.000000 ) b(3) = ( 0.000000 0.000000 0.610269 ) 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 F 7.00 18.99840 F( 1.00) B 3.00 10.81100 B( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6477473 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8193106 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6477473 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8193106 ) 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 =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6477473 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8193106 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6477473 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8193106 ) 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2034231), wk = 0.0333333 k( 3) = ( 0.0000000 0.1929765 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1929765 0.2034231), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3859530 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3859530 0.2034231), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2034231), wk = 0.0666667 k( 9) = ( 0.2000000 0.1929765 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1929765 0.2034231), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3859530 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3859530 0.2034231), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2034231), wk = 0.0666667 k( 15) = ( 0.4000000 0.1929765 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1929765 0.2034231), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3859530 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3859530 0.2034231), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 290373 G-vectors FFT dimensions: ( 64, 90, 108) Smooth grid: 283679 G-vectors FFT dimensions: ( 64, 90, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.84 Mb ( 1994, 192) NL pseudopotentials 8.03 Mb ( 997, 528) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.06 Mb ( 8068) G-vector shells 0.03 Mb ( 3971) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 23.37 Mb ( 1994, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 3.09 Mb ( 528, 2, 192) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 159.84612, renormalised to 160.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 16.3 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 83.4 secs total energy = -964.35012850 Ry Harris-Foulkes estimate = -965.77907827 Ry estimated scf accuracy < 2.04008032 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 3.6 total cpu time spent up to now is 139.9 secs total energy = -964.86448431 Ry Harris-Foulkes estimate = -965.51652532 Ry estimated scf accuracy < 1.24399507 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-04, avg # of iterations = 2.0 total cpu time spent up to now is 187.0 secs total energy = -965.14475404 Ry Harris-Foulkes estimate = -965.14649031 Ry estimated scf accuracy < 0.01519962 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-06, avg # of iterations = 8.1 total cpu time spent up to now is 260.6 secs total energy = -965.14771762 Ry Harris-Foulkes estimate = -965.14794028 Ry estimated scf accuracy < 0.00078652 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-07, avg # of iterations = 2.7 total cpu time spent up to now is 311.1 secs total energy = -965.14792724 Ry Harris-Foulkes estimate = -965.14810821 Ry estimated scf accuracy < 0.00038415 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-07, avg # of iterations = 2.0 total cpu time spent up to now is 357.7 secs total energy = -965.14802301 Ry Harris-Foulkes estimate = -965.14802588 Ry estimated scf accuracy < 0.00001115 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-09, avg # of iterations = 3.3 total cpu time spent up to now is 411.2 secs total energy = -965.14802771 Ry Harris-Foulkes estimate = -965.14802751 Ry estimated scf accuracy < 0.00000076 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-10, avg # of iterations = 2.8 total cpu time spent up to now is 462.2 secs total energy = -965.14802792 Ry Harris-Foulkes estimate = -965.14802797 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-11, avg # of iterations = 2.9 total cpu time spent up to now is 512.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 35445 PWs) bands (ev): -22.4996 -22.4996 -22.4788 -22.4788 -22.4624 -22.4624 -22.4520 -22.4520 -21.0387 -21.0387 -21.0190 -21.0190 -21.0079 -21.0079 -20.9930 -20.9930 -20.8899 -20.8899 -20.8811 -20.8811 -20.8679 -20.8679 -20.8659 -20.8659 -20.8655 -20.8655 -20.8637 -20.8637 -20.8514 -20.8514 -20.8506 -20.8506 -15.8065 -15.8065 -15.8054 -15.8054 -15.8024 -15.8024 -15.7992 -15.7992 -5.9374 -5.9374 -5.8282 -5.8282 -5.8182 -5.8182 -5.7569 -5.7569 -5.0394 -5.0394 -5.0006 -5.0006 -4.6779 -4.6779 -4.6492 -4.6492 -4.6402 -4.6402 -4.5706 -4.5706 -4.4709 -4.4709 -4.4191 -4.4191 -4.4110 -4.4110 -4.4077 -4.4077 -4.3879 -4.3879 -4.3450 -4.3450 -4.3059 -4.3059 -4.2440 -4.2440 -4.1598 -4.1598 -4.1530 -4.1530 -3.4573 -3.4573 -3.4039 -3.4039 -3.4021 -3.4021 -3.2078 -3.2078 -3.1381 -3.1381 -3.1351 -3.1351 -3.0537 -3.0537 -2.8546 -2.8546 -2.1466 -2.1466 -2.0731 -2.0731 -2.0395 -2.0395 -1.9554 -1.9554 -1.9314 -1.9314 -1.8296 -1.8296 -1.7172 -1.7172 -1.6840 -1.6840 -1.6612 -1.6612 -1.5383 -1.5383 -1.5276 -1.5276 -1.4882 -1.4882 -1.3326 -1.3326 -1.2936 -1.2936 -1.2757 -1.2757 -1.2194 -1.2194 -1.1707 -1.1707 -1.1538 -1.1538 -1.1108 -1.1108 -1.0636 -1.0636 -0.6491 -0.6491 -0.5607 -0.5607 -0.5534 -0.5534 -0.5502 -0.5502 -0.5119 -0.5119 -0.5103 -0.5103 -0.4653 -0.4653 -0.4529 -0.4529 -0.4437 -0.4437 -0.4376 -0.4376 -0.4232 -0.4232 -0.4174 -0.4174 7.5132 7.5132 8.7368 8.7368 8.8813 8.8813 9.3792 9.3792 9.4263 9.4263 9.5447 9.5447 9.6007 9.6007 9.6339 9.6339 9.6787 9.6787 9.8568 9.8568 10.1686 10.1686 10.2717 10.2717 10.4515 10.4515 10.5234 10.5234 10.7852 10.7852 10.9652 10.9652 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 0.2034 ( 35480 PWs) bands (ev): -22.4945 -22.4945 -22.4842 -22.4842 -22.4597 -22.4597 -22.4545 -22.4545 -21.0337 -21.0337 -21.0238 -21.0238 -21.0041 -21.0041 -20.9967 -20.9967 -20.8879 -20.8879 -20.8836 -20.8836 -20.8672 -20.8672 -20.8662 -20.8662 -20.8651 -20.8651 -20.8641 -20.8641 -20.8512 -20.8512 -20.8508 -20.8508 -15.8071 -15.8071 -15.8064 -15.8064 -15.8008 -15.8008 -15.7993 -15.7993 -5.9181 -5.9181 -5.8634 -5.8634 -5.7951 -5.7951 -5.7576 -5.7576 -5.0277 -5.0277 -5.0026 -5.0026 -4.7177 -4.7177 -4.6642 -4.6642 -4.6203 -4.6203 -4.6060 -4.6060 -4.4586 -4.4586 -4.4339 -4.4339 -4.4251 -4.4251 -4.4133 -4.4133 -4.3369 -4.3369 -4.3198 -4.3198 -4.2937 -4.2937 -4.2338 -4.2338 -4.1851 -4.1851 -4.1508 -4.1508 -3.4459 -3.4459 -3.4125 -3.4125 -3.3119 -3.3119 -3.2002 -3.2002 -3.1905 -3.1905 -3.1644 -3.1644 -3.0674 -3.0674 -2.9440 -2.9440 -2.0548 -2.0548 -1.9998 -1.9998 -1.9628 -1.9628 -1.9501 -1.9501 -1.9459 -1.9459 -1.8870 -1.8870 -1.7992 -1.7992 -1.7654 -1.7654 -1.6227 -1.6227 -1.5059 -1.5059 -1.4277 -1.4277 -1.3863 -1.3863 -1.3643 -1.3643 -1.3475 -1.3475 -1.2397 -1.2397 -1.2271 -1.2271 -1.2148 -1.2148 -1.1881 -1.1881 -1.1572 -1.1572 -1.0994 -1.0994 -0.6167 -0.6167 -0.5546 -0.5546 -0.5494 -0.5494 -0.5419 -0.5419 -0.5216 -0.5216 -0.4959 -0.4959 -0.4786 -0.4786 -0.4560 -0.4560 -0.4485 -0.4485 -0.4429 -0.4429 -0.4330 -0.4330 -0.4252 -0.4252 7.8169 7.8169 8.5066 8.5066 8.8675 8.8675 9.1590 9.1590 9.3568 9.3568 9.4803 9.4803 9.5295 9.5295 9.5789 9.5789 9.6047 9.6047 9.9287 9.9287 10.1944 10.1944 10.4727 10.4727 10.5072 10.5072 10.6632 10.6632 10.7805 10.7805 11.0010 11.0013 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 0.1930-0.0000 ( 35451 PWs) bands (ev): -22.4951 -22.4951 -22.4786 -22.4786 -22.4640 -22.4640 -22.4548 -22.4548 -21.0366 -21.0366 -21.0237 -21.0237 -21.0038 -21.0038 -20.9943 -20.9943 -20.8868 -20.8868 -20.8793 -20.8793 -20.8700 -20.8700 -20.8698 -20.8698 -20.8649 -20.8649 -20.8635 -20.8635 -20.8517 -20.8517 -20.8511 -20.8511 -15.8058 -15.8058 -15.8036 -15.8036 -15.8034 -15.8034 -15.7984 -15.7984 -5.9259 -5.9259 -5.8631 -5.8631 -5.8260 -5.8260 -5.8033 -5.8033 -4.9889 -4.9889 -4.9406 -4.9406 -4.7135 -4.7135 -4.6847 -4.6847 -4.6296 -4.6296 -4.5822 -4.5822 -4.4639 -4.4639 -4.4468 -4.4468 -4.4386 -4.4386 -4.4154 -4.4154 -4.3615 -4.3615 -4.3356 -4.3356 -4.2832 -4.2832 -4.2438 -4.2438 -4.1814 -4.1814 -4.1145 -4.1145 -3.4623 -3.4623 -3.3808 -3.3808 -3.3186 -3.3186 -3.2077 -3.2077 -3.1675 -3.1675 -3.1220 -3.1220 -3.0369 -3.0369 -2.9301 -2.9301 -2.1314 -2.1314 -2.0563 -2.0563 -2.0102 -2.0102 -1.9046 -1.9046 -1.8996 -1.8996 -1.7538 -1.7538 -1.7359 -1.7359 -1.6824 -1.6824 -1.6444 -1.6444 -1.5914 -1.5914 -1.5105 -1.5105 -1.4281 -1.4281 -1.3851 -1.3851 -1.3157 -1.3157 -1.3036 -1.3036 -1.2775 -1.2775 -1.2248 -1.2248 -1.1792 -1.1792 -1.1587 -1.1587 -1.0929 -1.0929 -0.6532 -0.6532 -0.5727 -0.5727 -0.5395 -0.5395 -0.5390 -0.5390 -0.5218 -0.5218 -0.4906 -0.4906 -0.4746 -0.4746 -0.4563 -0.4563 -0.4304 -0.4304 -0.4260 -0.4260 -0.4221 -0.4221 -0.4176 -0.4176 7.7914 7.7914 8.7983 8.7983 8.9265 8.9265 9.1652 9.1652 9.3412 9.3412 9.4221 9.4221 9.6207 9.6207 9.6928 9.6928 9.8313 9.8313 9.9820 9.9820 10.3057 10.3057 10.3922 10.3922 10.5762 10.5762 10.6371 10.6372 10.6705 10.6705 10.7119 10.7119 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 0.1930 0.2034 ( 35448 PWs) bands (ev): -22.4907 -22.4907 -22.4821 -22.4821 -22.4623 -22.4623 -22.4575 -22.4575 -21.0324 -21.0324 -21.0255 -21.0255 -21.0027 -21.0027 -20.9975 -20.9975 -20.8851 -20.8851 -20.8814 -20.8814 -20.8698 -20.8698 -20.8698 -20.8698 -20.8645 -20.8645 -20.8639 -20.8639 -20.8515 -20.8515 -20.8513 -20.8513 -15.8068 -15.8068 -15.8063 -15.8063 -15.7999 -15.7999 -15.7982 -15.7982 -5.9108 -5.9108 -5.8726 -5.8726 -5.8247 -5.8247 -5.8030 -5.8030 -4.9769 -4.9769 -4.9481 -4.9481 -4.7418 -4.7418 -4.7138 -4.7138 -4.6181 -4.6181 -4.5758 -4.5758 -4.4581 -4.4581 -4.4552 -4.4552 -4.4412 -4.4412 -4.4221 -4.4221 -4.3479 -4.3479 -4.3403 -4.3403 -4.2576 -4.2576 -4.2291 -4.2291 -4.1727 -4.1727 -4.1333 -4.1333 -3.4178 -3.4178 -3.3720 -3.3720 -3.2922 -3.2922 -3.2333 -3.2333 -3.2013 -3.2013 -3.1388 -3.1388 -3.0623 -3.0623 -2.9670 -2.9670 -2.0402 -2.0402 -1.9771 -1.9771 -1.9605 -1.9605 -1.9264 -1.9264 -1.8831 -1.8831 -1.8501 -1.8501 -1.7906 -1.7906 -1.7489 -1.7489 -1.6263 -1.6263 -1.5251 -1.5251 -1.4376 -1.4376 -1.4068 -1.4068 -1.3947 -1.3947 -1.3481 -1.3481 -1.2990 -1.2990 -1.2803 -1.2803 -1.2486 -1.2486 -1.2021 -1.2021 -1.1728 -1.1728 -1.1168 -1.1168 -0.6283 -0.6283 -0.5855 -0.5855 -0.5307 -0.5307 -0.5281 -0.5281 -0.5057 -0.5057 -0.4920 -0.4920 -0.4764 -0.4764 -0.4673 -0.4673 -0.4544 -0.4544 -0.4331 -0.4331 -0.4215 -0.4215 -0.4184 -0.4184 8.0658 8.0658 8.6525 8.6525 8.8850 8.8850 9.0535 9.0535 9.2902 9.2902 9.3728 9.3728 9.6674 9.6674 9.7722 9.7722 9.7965 9.7965 9.9530 9.9530 10.2562 10.2562 10.3190 10.3190 10.5594 10.5594 10.6455 10.6455 10.7200 10.7200 10.7725 10.7725 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 = 0.0000-0.3860 0.0000 ( 35426 PWs) bands (ev): -22.4850 -22.4850 -22.4850 -22.4850 -22.4611 -22.4611 -22.4611 -22.4611 -21.0309 -21.0309 -21.0309 -21.0309 -20.9982 -20.9982 -20.9982 -20.9982 -20.8788 -20.8788 -20.8788 -20.8788 -20.8748 -20.8748 -20.8748 -20.8748 -20.8638 -20.8638 -20.8638 -20.8638 -20.8518 -20.8518 -20.8518 -20.8518 -15.8048 -15.8048 -15.8048 -15.8048 -15.7996 -15.7996 -15.7996 -15.7996 -5.8817 -5.8817 -5.8817 -5.8817 -5.8649 -5.8649 -5.8649 -5.8649 -4.8802 -4.8802 -4.8802 -4.8802 -4.7778 -4.7778 -4.7778 -4.7778 -4.5498 -4.5498 -4.5498 -4.5498 -4.5167 -4.5167 -4.5167 -4.5167 -4.4212 -4.4212 -4.4212 -4.4212 -4.3764 -4.3764 -4.3764 -4.3764 -4.2215 -4.2215 -4.2215 -4.2215 -4.1406 -4.1406 -4.1406 -4.1406 -3.4119 -3.4119 -3.4119 -3.4119 -3.2072 -3.2072 -3.2072 -3.2072 -3.1562 -3.1562 -3.1562 -3.1562 -3.0218 -3.0218 -3.0218 -3.0218 -2.0946 -2.0946 -2.0946 -2.0946 -1.8950 -1.8950 -1.8950 -1.8950 -1.8181 -1.8181 -1.8181 -1.8181 -1.6647 -1.6647 -1.6647 -1.6647 -1.5844 -1.5844 -1.5844 -1.5844 -1.4587 -1.4587 -1.4587 -1.4587 -1.4421 -1.4421 -1.4421 -1.4421 -1.3411 -1.3411 -1.3411 -1.3411 -1.2536 -1.2536 -1.2536 -1.2536 -1.1283 -1.1283 -1.1283 -1.1283 -0.6313 -0.6313 -0.6313 -0.6313 -0.5124 -0.5124 -0.5124 -0.5124 -0.5008 -0.5008 -0.5008 -0.5008 -0.4711 -0.4711 -0.4711 -0.4711 -0.4337 -0.4337 -0.4337 -0.4337 -0.4082 -0.4082 -0.4082 -0.4082 8.4701 8.4701 8.4701 8.4701 8.9269 8.9269 8.9269 8.9269 9.2477 9.2477 9.2477 9.2477 10.0896 10.0896 10.0896 10.0896 10.1988 10.1988 10.1988 10.1988 10.2634 10.2634 10.2634 10.2634 10.3046 10.3046 10.3046 10.3046 10.4020 10.4020 10.4020 10.4020 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 = 0.0000-0.3860 0.2034 ( 35462 PWs) bands (ev): -22.4830 -22.4830 -22.4830 -22.4830 -22.4632 -22.4632 -22.4632 -22.4632 -21.0292 -21.0292 -21.0292 -21.0292 -20.9998 -20.9998 -20.9998 -20.9998 -20.8779 -20.8779 -20.8779 -20.8779 -20.8758 -20.8758 -20.8758 -20.8758 -20.8638 -20.8638 -20.8638 -20.8638 -20.8518 -20.8518 -20.8518 -20.8518 -15.8064 -15.8064 -15.8064 -15.8064 -15.7981 -15.7981 -15.7981 -15.7981 -5.8774 -5.8774 -5.8774 -5.8774 -5.8643 -5.8643 -5.8643 -5.8643 -4.8672 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10.0173 10.1342 10.1342 10.1342 10.1342 10.2340 10.2340 10.2340 10.2340 10.2924 10.2924 10.2924 10.2924 10.3951 10.3951 10.3951 10.3951 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 = 0.2000-0.0000-0.0000 ( 35448 PWs) bands (ev): -22.4946 -22.4946 -22.4752 -22.4752 -22.4645 -22.4645 -22.4535 -22.4535 -21.0356 -21.0356 -21.0164 -21.0164 -21.0106 -21.0106 -20.9954 -20.9954 -20.8869 -20.8869 -20.8788 -20.8788 -20.8717 -20.8717 -20.8674 -20.8674 -20.8649 -20.8649 -20.8643 -20.8643 -20.8563 -20.8563 -20.8543 -20.8543 -15.8056 -15.8056 -15.8048 -15.8048 -15.8015 -15.8015 -15.8006 -15.8006 -5.8962 -5.8962 -5.8175 -5.8175 -5.8010 -5.8010 -5.7657 -5.7657 -5.0237 -5.0237 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9.7558 9.9239 9.9239 10.0354 10.0354 10.1151 10.1151 10.2376 10.2376 10.5218 10.5218 10.7131 10.7131 11.0024 11.0024 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 = 0.2000-0.0000 0.2034 ( 35479 PWs) bands (ev): -22.4899 -22.4899 -22.4802 -22.4802 -22.4617 -22.4617 -22.4562 -22.4562 -21.0307 -21.0307 -21.0211 -21.0211 -21.0067 -21.0067 -20.9992 -20.9992 -20.8851 -20.8851 -20.8812 -20.8812 -20.8703 -20.8703 -20.8682 -20.8682 -20.8649 -20.8649 -20.8645 -20.8645 -20.8558 -20.8558 -20.8548 -20.8548 -15.8060 -15.8060 -15.8057 -15.8057 -15.8006 -15.8006 -15.8002 -15.8002 -5.8856 -5.8856 -5.8491 -5.8491 -5.7821 -5.7821 -5.7608 -5.7608 -5.0043 -5.0043 -4.9736 -4.9736 -4.7345 -4.7345 -4.6871 -4.6871 -4.6185 -4.6185 -4.5751 -4.5751 -4.4688 -4.4688 -4.4382 -4.4382 -4.4118 -4.4118 -4.3763 -4.3763 -4.3413 -4.3413 -4.3350 -4.3350 -4.2915 -4.2915 -4.2473 -4.2473 -4.1873 -4.1873 -4.1538 -4.1538 -3.4345 -3.4345 -3.4011 -3.4011 -3.3219 -3.3219 -3.2403 -3.2403 -3.2299 -3.2299 -3.1733 -3.1733 -3.1046 -3.1046 -3.0124 -3.0124 -2.0914 -2.0914 -2.0258 -2.0258 -1.9587 -1.9587 -1.9518 -1.9518 -1.8647 -1.8647 -1.8473 -1.8473 -1.8326 -1.8326 -1.7099 -1.7099 -1.5857 -1.5857 -1.5133 -1.5133 -1.4670 -1.4670 -1.4325 -1.4325 -1.3898 -1.3898 -1.3161 -1.3161 -1.2540 -1.2540 -1.2326 -1.2326 -1.2004 -1.2004 -1.1820 -1.1820 -1.1550 -1.1550 -1.1043 -1.1043 -0.5928 -0.5928 -0.5784 -0.5784 -0.5476 -0.5476 -0.5363 -0.5363 -0.5176 -0.5176 -0.5035 -0.5035 -0.4883 -0.4883 -0.4770 -0.4770 -0.4629 -0.4629 -0.4551 -0.4551 -0.4189 -0.4189 -0.3958 -0.3958 8.0987 8.0987 8.7177 8.7177 9.0069 9.0069 9.2390 9.2390 9.2777 9.2777 9.3093 9.3093 9.5784 9.5784 9.7371 9.7371 9.8258 9.8258 9.9712 9.9712 10.2273 10.2274 10.2688 10.2688 10.3530 10.3530 10.3919 10.3919 10.8623 10.8623 10.9165 10.9165 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 = 0.2000 0.1930-0.0000 ( 35456 PWs) bands (ev): -22.4909 -22.4909 -22.4758 -22.4758 -22.4649 -22.4649 -22.4558 -22.4558 -21.0336 -21.0336 -21.0216 -21.0216 -21.0059 -21.0059 -20.9967 -20.9967 -20.8860 -20.8860 -20.8782 -20.8782 -20.8722 -20.8722 -20.8711 -20.8711 -20.8659 -20.8659 -20.8651 -20.8651 -20.8541 -20.8541 -20.8533 -20.8533 -15.8052 -15.8052 -15.8032 -15.8032 -15.8028 -15.8028 -15.7990 -15.7990 -5.8904 -5.8904 -5.8590 -5.8590 -5.8080 -5.8080 -5.8006 -5.8006 -4.9773 -4.9773 -4.9284 -4.9284 -4.7132 -4.7132 -4.6814 -4.6814 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10.3271 10.4160 10.4160 10.6007 10.6007 10.6886 10.6886 10.8260 10.8260 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 = 0.2000 0.1930 0.2034 ( 35455 PWs) bands (ev): -22.4867 -22.4867 -22.4787 -22.4787 -22.4636 -22.4636 -22.4586 -22.4586 -21.0295 -21.0295 -21.0229 -21.0229 -21.0052 -21.0052 -21.0000 -21.0000 -20.8842 -20.8842 -20.8804 -20.8804 -20.8716 -20.8716 -20.8709 -20.8709 -20.8661 -20.8661 -20.8655 -20.8655 -20.8539 -20.8539 -20.8535 -20.8535 -15.8058 -15.8058 -15.8054 -15.8054 -15.8001 -15.8001 -15.7989 -15.7989 -5.8835 -5.8835 -5.8606 -5.8606 -5.8125 -5.8125 -5.7985 -5.7985 -4.9568 -4.9568 -4.9247 -4.9247 -4.7498 -4.7498 -4.7176 -4.7176 -4.6054 -4.6054 -4.5597 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10.5531 10.5531 10.7737 10.7737 10.7954 10.7954 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 = 0.2000-0.3860 0.0000 ( 35476 PWs) bands (ev): -22.4823 -22.4823 -22.4823 -22.4823 -22.4612 -22.4612 -22.4612 -22.4612 -21.0284 -21.0284 -21.0284 -21.0284 -21.0004 -21.0004 -21.0004 -21.0004 -20.8814 -20.8814 -20.8814 -20.8814 -20.8745 -20.8745 -20.8745 -20.8745 -20.8650 -20.8650 -20.8650 -20.8650 -20.8528 -20.8528 -20.8528 -20.8528 -15.8044 -15.8044 -15.8044 -15.8044 -15.7996 -15.7996 -15.7996 -15.7996 -5.8782 -5.8782 -5.8772 -5.8772 -5.8403 -5.8403 -5.8373 -5.8373 -4.8877 -4.8877 -4.8833 -4.8833 -4.7527 -4.7527 -4.7442 -4.7442 -4.5523 -4.5523 -4.5488 -4.5488 -4.5041 -4.5041 -4.4920 -4.4920 -4.4272 -4.4272 -4.4111 -4.4111 -4.3775 -4.3775 -4.3727 -4.3727 -4.2386 -4.2386 -4.2296 -4.2296 -4.1592 -4.1592 -4.1420 -4.1420 -3.4393 -3.4393 -3.3723 -3.3723 -3.2709 -3.2709 -3.2494 -3.2494 -3.2140 -3.2140 -3.1525 -3.1525 -3.0548 -3.0548 -3.0254 -3.0254 -2.0393 -2.0393 -2.0332 -2.0332 -1.9134 -1.9134 -1.8951 -1.8951 -1.8413 -1.8413 -1.8198 -1.8198 -1.7747 -1.7747 -1.7666 -1.7666 -1.5300 -1.5300 -1.5074 -1.5074 -1.4496 -1.4496 -1.4423 -1.4423 -1.3914 -1.3914 -1.3746 -1.3746 -1.3481 -1.3481 -1.3213 -1.3213 -1.3042 -1.3042 -1.2661 -1.2661 -1.1654 -1.1654 -1.1524 -1.1524 -0.6017 -0.6017 -0.5948 -0.5948 -0.5375 -0.5375 -0.5310 -0.5310 -0.4988 -0.4988 -0.4946 -0.4946 -0.4824 -0.4824 -0.4719 -0.4719 -0.4592 -0.4592 -0.4532 -0.4532 -0.3983 -0.3983 -0.3944 -0.3944 8.6828 8.6828 8.6828 8.6828 9.0470 9.0470 9.0517 9.0517 9.3266 9.3266 9.3274 9.3274 9.7585 9.7585 9.7637 9.7637 9.9355 9.9355 9.9531 9.9531 10.1665 10.1665 10.2110 10.2110 10.4768 10.4768 10.4995 10.4995 10.6253 10.6253 10.6502 10.6503 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 = 0.2000-0.3860 0.2034 ( 35444 PWs) bands (ev): -22.4801 -22.4801 -22.4801 -22.4801 -22.4635 -22.4635 -22.4635 -22.4635 -21.0265 -21.0265 -21.0265 -21.0265 -21.0022 -21.0022 -21.0022 -21.0022 -20.8802 -20.8802 -20.8801 -20.8801 -20.8758 -20.8758 -20.8758 -20.8758 -20.8650 -20.8650 -20.8650 -20.8650 -20.8528 -20.8528 -20.8528 -20.8528 -15.8054 -15.8054 -15.8054 -15.8054 -15.7986 -15.7986 -15.7986 -15.7986 -5.8685 -5.8685 -5.8668 -5.8668 -5.8480 -5.8480 -5.8452 -5.8452 -4.8697 -4.8697 -4.8635 -4.8635 -4.7967 -4.7967 -4.7894 -4.7894 -4.5409 -4.5409 -4.5289 -4.5289 -4.5115 -4.5115 -4.4880 -4.4880 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10.6454 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 = 0.4000-0.0000-0.0000 ( 35444 PWs) bands (ev): -22.4830 -22.4830 -22.4714 -22.4714 -22.4668 -22.4668 -22.4585 -22.4585 -21.0275 -21.0275 -21.0180 -21.0180 -21.0098 -21.0098 -21.0018 -21.0018 -20.8795 -20.8795 -20.8732 -20.8732 -20.8729 -20.8729 -20.8711 -20.8711 -20.8671 -20.8671 -20.8667 -20.8667 -20.8665 -20.8665 -20.8618 -20.8618 -15.8053 -15.8053 -15.8034 -15.8034 -15.8018 -15.8018 -15.8005 -15.8005 -5.8156 -5.8156 -5.8072 -5.8072 -5.7845 -5.7845 -5.7721 -5.7721 -4.9820 -4.9820 -4.9602 -4.9602 -4.7159 -4.7159 -4.6861 -4.6861 -4.5952 -4.5952 -4.5802 -4.5802 -4.4481 -4.4481 -4.4343 -4.4343 -4.4098 -4.4098 -4.3748 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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 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 = 0.4000-0.0000 0.2034 ( 35514 PWs) bands (ev): -22.4790 -22.4790 -22.4710 -22.4710 -22.4682 -22.4682 -22.4617 -22.4617 -21.0230 -21.0230 -21.0142 -21.0142 -21.0139 -21.0139 -21.0058 -21.0058 -20.8781 -20.8781 -20.8753 -20.8753 -20.8710 -20.8710 -20.8704 -20.8704 -20.8682 -20.8682 -20.8679 -20.8679 -20.8650 -20.8650 -20.8628 -20.8628 -15.8046 -15.8046 -15.8029 -15.8029 -15.8025 -15.8025 -15.8010 -15.8010 -5.8185 -5.8185 -5.8149 -5.8149 -5.7812 -5.7812 -5.7733 -5.7733 -4.9389 -4.9389 -4.9127 -4.9127 -4.7848 -4.7848 -4.7536 -4.7536 -4.5586 -4.5586 -4.5382 -4.5382 -4.4716 -4.4716 -4.4466 -4.4466 -4.3761 -4.3761 -4.3529 -4.3529 -4.3441 -4.3441 -4.3154 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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 = 0.4000 0.1930-0.0000 ( 35447 PWs) bands (ev): -22.4813 -22.4813 -22.4734 -22.4734 -22.4651 -22.4651 -22.4595 -22.4595 -21.0263 -21.0263 -21.0197 -21.0197 -21.0082 -21.0082 -21.0027 -21.0027 -20.8844 -20.8844 -20.8794 -20.8794 -20.8754 -20.8754 -20.8720 -20.8720 -20.8666 -20.8666 -20.8640 -20.8640 -20.8600 -20.8600 -20.8584 -20.8584 -15.8051 -15.8051 -15.8040 -15.8040 -15.8004 -15.8004 -15.7992 -15.7992 -5.8577 -5.8577 -5.8516 -5.8516 -5.7837 -5.7837 -5.7622 -5.7622 -4.9540 -4.9540 -4.9143 -4.9143 -4.7073 -4.7073 -4.6849 -4.6849 -4.6101 -4.6101 -4.5390 -4.5390 -4.4574 -4.4574 -4.4459 -4.4459 -4.4072 -4.4072 -4.3820 -4.3820 -4.3593 -4.3593 -4.3321 -4.3321 -4.3071 -4.3071 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1930 0.2034 ( 35494 PWs) bands (ev): -22.4775 -22.4775 -22.4715 -22.4715 -22.4676 -22.4676 -22.4627 -22.4627 -21.0222 -21.0222 -21.0171 -21.0171 -21.0109 -21.0109 -21.0064 -21.0064 -20.8824 -20.8824 -20.8786 -20.8786 -20.8770 -20.8770 -20.8739 -20.8739 -20.8658 -20.8658 -20.8645 -20.8645 -20.8595 -20.8595 -20.8587 -20.8587 -15.8042 -15.8042 -15.8033 -15.8033 -15.8011 -15.8011 -15.8001 -15.8001 -5.8465 -5.8465 -5.8300 -5.8300 -5.8049 -5.8049 -5.7836 -5.7836 -4.9082 -4.9082 -4.8778 -4.8778 -4.7716 -4.7716 -4.7471 -4.7471 -4.5682 -4.5682 -4.5180 -4.5180 -4.4792 -4.4792 -4.4406 -4.4406 -4.3985 -4.3985 -4.3685 -4.3685 -4.3573 -4.3573 -4.3390 -4.3390 -4.2889 -4.2889 -4.2534 -4.2534 -4.2075 -4.2075 -4.1821 -4.1821 -3.4205 -3.4205 -3.3930 -3.3930 -3.3501 -3.3501 -3.3197 -3.3197 -3.2275 -3.2275 -3.1815 -3.1815 -3.1256 -3.1256 -3.1021 -3.1021 -2.0763 -2.0763 -2.0327 -2.0327 -1.9964 -1.9964 -1.8980 -1.8980 -1.8727 -1.8727 -1.8102 -1.8102 -1.7950 -1.7950 -1.7200 -1.7200 -1.5210 -1.5210 -1.4979 -1.4979 -1.4431 -1.4431 -1.4091 -1.4091 -1.3796 -1.3796 -1.3477 -1.3477 -1.3152 -1.3152 -1.2847 -1.2847 -1.2414 -1.2414 -1.2200 -1.2200 -1.1842 -1.1842 -1.1504 -1.1504 -0.5802 -0.5802 -0.5683 -0.5683 -0.5544 -0.5544 -0.5432 -0.5432 -0.5315 -0.5315 -0.5125 -0.5125 -0.4970 -0.4970 -0.4845 -0.4845 -0.4479 -0.4479 -0.4377 -0.4377 -0.4123 -0.4123 -0.3928 -0.3928 8.8365 8.8365 9.0822 9.0822 9.1021 9.1021 9.2955 9.2955 9.3702 9.3702 9.4863 9.4863 9.5332 9.5332 9.6664 9.6664 9.9261 9.9261 10.0448 10.0448 10.1926 10.1926 10.3164 10.3164 10.4181 10.4181 10.5004 10.5004 10.6999 10.6999 10.7907 10.7907 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 = 0.4000-0.3860-0.0000 ( 35458 PWs) bands (ev): -22.4773 -22.4773 -22.4773 -22.4773 -22.4620 -22.4620 -22.4620 -22.4620 -21.0232 -21.0232 -21.0232 -21.0232 -21.0052 -21.0052 -21.0052 -21.0052 -20.8857 -20.8857 -20.8857 -20.8857 -20.8758 -20.8758 -20.8758 -20.8758 -20.8627 -20.8627 -20.8627 -20.8627 -20.8567 -20.8567 -20.8567 -20.8567 -15.8045 -15.8045 -15.8045 -15.8045 -15.7986 -15.7986 -15.7986 -15.7986 -5.8867 -5.8867 -5.8865 -5.8865 -5.7780 -5.7780 -5.7768 -5.7768 -4.8978 -4.8978 -4.8952 -4.8952 -4.6944 -4.6944 -4.6924 -4.6924 -4.5612 -4.5612 -4.5586 -4.5586 -4.4659 -4.4659 -4.4602 -4.4602 -4.4094 -4.4094 -4.4073 -4.4073 -4.3706 -4.3706 -4.3499 -4.3499 -4.2790 -4.2790 -4.2547 -4.2547 -4.1807 -4.1807 -4.1704 -4.1704 -3.4751 -3.4751 -3.4236 -3.4236 -3.3528 -3.3528 -3.3454 -3.3454 -3.2059 -3.2059 -3.1372 -3.1372 -3.0711 -3.0711 -3.0359 -3.0359 -2.0942 -2.0942 -2.0931 -2.0931 -1.8689 -1.8689 -1.8679 -1.8679 -1.7994 -1.7994 -1.7822 -1.7822 -1.7050 -1.7050 -1.6883 -1.6883 -1.6065 -1.6065 -1.5964 -1.5964 -1.4441 -1.4441 -1.4286 -1.4286 -1.4124 -1.4124 -1.3976 -1.3976 -1.3561 -1.3561 -1.3366 -1.3366 -1.2718 -1.2718 -1.2678 -1.2678 -1.1677 -1.1677 -1.1528 -1.1528 -0.5803 -0.5803 -0.5783 -0.5783 -0.5341 -0.5341 -0.5209 -0.5209 -0.5159 -0.5159 -0.5148 -0.5148 -0.4862 -0.4862 -0.4769 -0.4769 -0.4474 -0.4474 -0.4412 -0.4412 -0.4136 -0.4136 -0.4066 -0.4066 8.8963 8.8963 8.8969 8.8969 9.2783 9.2783 9.2861 9.2861 9.3676 9.3676 9.3707 9.3707 9.6997 9.6997 9.7066 9.7066 9.9227 9.9227 9.9339 9.9339 10.3892 10.3892 10.4351 10.4351 10.5154 10.5154 10.5221 10.5221 10.9106 10.9107 10.9268 10.9269 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 = 0.4000-0.3860 0.2034 ( 35446 PWs) bands (ev): -22.4742 -22.4742 -22.4742 -22.4742 -22.4651 -22.4651 -22.4651 -22.4651 -21.0200 -21.0200 -21.0200 -21.0200 -21.0082 -21.0082 -21.0082 -21.0082 -20.8836 -20.8836 -20.8836 -20.8836 -20.8783 -20.8783 -20.8783 -20.8783 -20.8624 -20.8624 -20.8624 -20.8624 -20.8566 -20.8566 -20.8566 -20.8566 -15.8035 -15.8035 -15.8035 -15.8035 -15.7997 -15.7997 -15.7997 -15.7997 -5.8621 -5.8621 -5.8619 -5.8619 -5.8079 -5.8079 -5.8070 -5.8070 -4.8612 -4.8612 -4.8580 -4.8580 -4.7549 -4.7549 -4.7522 -4.7522 -4.5300 -4.5300 -4.5233 -4.5233 -4.4878 -4.4878 -4.4733 -4.4733 -4.4034 -4.4034 -4.3950 -4.3950 -4.3626 -4.3626 -4.3451 -4.3451 -4.2718 -4.2718 -4.2542 -4.2542 -4.1867 -4.1867 -4.1801 -4.1801 -3.4213 -3.4213 -3.4026 -3.4026 -3.3209 -3.3209 -3.3099 -3.3099 -3.2132 -3.2132 -3.1755 -3.1755 -3.1212 -3.1212 -3.1081 -3.1081 -2.0518 -2.0518 -2.0497 -2.0497 -1.9210 -1.9210 -1.9164 -1.9164 -1.8194 -1.8194 -1.8112 -1.8112 -1.7317 -1.7317 -1.7290 -1.7290 -1.5310 -1.5310 -1.5265 -1.5265 -1.4393 -1.4393 -1.4355 -1.4355 -1.3881 -1.3881 -1.3801 -1.3801 -1.3398 -1.3398 -1.3375 -1.3375 -1.2550 -1.2550 -1.2475 -1.2475 -1.1948 -1.1948 -1.1832 -1.1832 -0.5740 -0.5740 -0.5704 -0.5704 -0.5526 -0.5526 -0.5453 -0.5453 -0.5049 -0.5049 -0.5021 -0.5021 -0.4877 -0.4877 -0.4814 -0.4814 -0.4521 -0.4521 -0.4494 -0.4494 -0.4103 -0.4103 -0.4074 -0.4074 9.0132 9.0132 9.0134 9.0134 9.2531 9.2531 9.2542 9.2542 9.3566 9.3566 9.3599 9.3599 9.6167 9.6167 9.6197 9.6197 9.9417 9.9417 9.9453 9.9453 10.3230 10.3230 10.3474 10.3474 10.5614 10.5614 10.5624 10.5624 10.8140 10.8140 10.8185 10.8185 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 2.6405 ev ! total energy = -965.14802795 Ry Harris-Foulkes estimate = -965.14802796 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -639.50369232 Ry hartree contribution = 399.32607553 Ry xc contribution = -191.88280549 Ry ewald contribution = -533.08760568 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsBF4.save init_run : 21.08s CPU 15.34s WALL ( 1 calls) electrons : 644.56s CPU 496.33s WALL ( 1 calls) Called by init_run: wfcinit : 18.69s CPU 13.68s WALL ( 1 calls) potinit : 0.24s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 518.07s CPU 429.01s WALL ( 9 calls) sum_band : 116.46s CPU 60.40s WALL ( 9 calls) v_of_rho : 0.27s CPU 0.14s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.24s CPU 0.13s WALL ( 10 calls) newd : 10.16s CPU 7.02s WALL ( 10 calls) mix_rho : 0.37s CPU 0.19s WALL ( 9 calls) Called by c_bands: init_us_2 : 3.99s CPU 2.12s WALL ( 342 calls) cegterg : 464.35s CPU 401.20s WALL ( 162 calls) Called by sum_band: sum_band:bec : 1.81s CPU 0.94s WALL ( 162 calls) addusdens : 1.19s CPU 0.81s WALL ( 9 calls) Called by *egterg: h_psi : 288.72s CPU 226.23s WALL ( 788 calls) s_psi : 28.04s CPU 27.97s WALL ( 788 calls) g_psi : 1.14s CPU 1.20s WALL ( 608 calls) cdiaghg : 64.94s CPU 65.89s WALL ( 770 calls) cegterg:over : 32.61s CPU 32.53s WALL ( 608 calls) cegterg:upda : 28.62s CPU 29.70s WALL ( 608 calls) cegterg:last : 9.54s CPU 9.61s WALL ( 162 calls) cdiaghg:chol : 4.25s CPU 4.47s WALL ( 770 calls) cdiaghg:inve : 3.16s CPU 3.26s WALL ( 770 calls) cdiaghg:para : 6.38s CPU 6.36s WALL ( 1540 calls) Called by h_psi: h_psi:vloc : 219.14s CPU 157.06s WALL ( 788 calls) h_psi:vnl : 66.48s CPU 66.66s WALL ( 788 calls) add_vuspsi : 34.49s CPU 34.67s WALL ( 788 calls) General routines calbec : 63.74s CPU 48.16s WALL ( 950 calls) fft : 0.81s CPU 0.42s WALL ( 294 calls) ffts : 0.20s CPU 0.11s WALL ( 76 calls) fftw : 280.02s CPU 184.37s WALL ( 435400 calls) interpolate : 0.33s CPU 0.17s WALL ( 76 calls) Parallel routines fft_scatter : 77.74s CPU 61.45s WALL ( 435770 calls) PWSCF : 11m22.58s CPU 8m55.37s WALL This run was terminated on: 0:32:49 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=