Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:34: 8 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 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 174 174 46 7710 7710 1072 Max 175 175 47 7713 7713 1075 Sum 6269 6269 1685 277599 277599 38655 bravais-lattice index = 14 lattice parameter (alat) = 15.6961 a.u. unit-cell volume = 2872.5363 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.696064 celldm(2)= 1.000000 celldm(3)= 0.742837 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.742837 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.346191 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Si 4.00 28.08550 Si( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3365478), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6730956), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3365478), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6730956), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3365478), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6730956), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 277599 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.67 Mb ( 1936, 192) NL pseudopotentials 9.39 Mb ( 968, 636) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.06 Mb ( 7712) G-vector shells 0.03 Mb ( 3452) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 22.69 Mb ( 1936, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 3.73 Mb ( 636, 2, 192) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 159.76977, renormalised to 160.00000 Starting wfc are 188 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 10.7 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 total cpu time spent up to now is 43.4 secs total energy = -942.93003077 Ry Harris-Foulkes estimate = -945.06124304 Ry estimated scf accuracy < 2.77113168 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 5.4 total cpu time spent up to now is 78.0 secs total energy = -943.35374360 Ry Harris-Foulkes estimate = -944.84199233 Ry estimated scf accuracy < 3.06083160 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 3.1 total cpu time spent up to now is 104.0 secs total energy = -944.06880270 Ry Harris-Foulkes estimate = -944.14885962 Ry estimated scf accuracy < 0.17660054 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 6.8 total cpu time spent up to now is 130.8 secs total energy = -944.10514383 Ry Harris-Foulkes estimate = -944.10998792 Ry estimated scf accuracy < 0.01467279 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-06, avg # of iterations = 6.2 total cpu time spent up to now is 164.3 secs total energy = -944.10796172 Ry Harris-Foulkes estimate = -944.10800680 Ry estimated scf accuracy < 0.00052889 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 3.9 total cpu time spent up to now is 195.7 secs total energy = -944.10812328 Ry Harris-Foulkes estimate = -944.10816801 Ry estimated scf accuracy < 0.00010108 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 221.5 secs total energy = -944.10814746 Ry Harris-Foulkes estimate = -944.10814857 Ry estimated scf accuracy < 0.00000359 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 4.0 total cpu time spent up to now is 256.7 secs total energy = -944.10814974 Ry Harris-Foulkes estimate = -944.10814972 Ry estimated scf accuracy < 0.00000036 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 2.8 total cpu time spent up to now is 284.5 secs total energy = -944.10814984 Ry Harris-Foulkes estimate = -944.10814988 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-11, avg # of iterations = 2.7 total cpu time spent up to now is 309.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34701 PWs) bands (ev): -19.5939 -19.5939 -19.5540 -19.5540 -18.4574 -18.4574 -18.4561 -18.4561 -18.4358 -18.4358 -18.4322 -18.4322 -18.4084 -18.4084 -18.4070 -18.4070 -17.9779 -17.9779 -17.9522 -17.9522 -17.9522 -17.9522 -17.9371 -17.9371 -15.4257 -15.4257 -15.3812 -15.3812 -13.9876 -13.9876 -13.9772 -13.9772 -13.7328 -13.7328 -13.7328 -13.7328 -13.7190 -13.7190 -13.6858 -13.6858 -3.9560 -3.9560 -3.9028 -3.9028 -3.0575 -3.0575 -3.0346 -3.0346 -2.8825 -2.8825 -2.7235 -2.7235 -2.6938 -2.6938 -2.5112 -2.5112 -2.2874 -2.2874 -2.2022 -2.2022 -1.9993 -1.9993 -1.8389 -1.8389 -1.7952 -1.7952 -1.7203 -1.7203 -1.7064 -1.7064 -1.7011 -1.7011 -1.6465 -1.6465 -1.3989 -1.3989 -1.3587 -1.3587 -1.3237 -1.3237 -1.1561 -1.1561 -1.1008 -1.1008 -0.9793 -0.9793 -0.8525 -0.8525 -0.7778 -0.7778 -0.6122 -0.6122 -0.4079 -0.4079 -0.3621 -0.3621 -0.3601 -0.3601 -0.1896 -0.1896 -0.1054 -0.1054 -0.0862 -0.0862 0.3543 0.3543 0.3893 0.3893 0.5390 0.5390 0.5650 0.5650 1.0743 1.0743 1.0808 1.0808 1.0853 1.0853 1.0893 1.0893 1.1038 1.1038 1.1802 1.1802 1.2394 1.2394 1.2561 1.2561 1.3090 1.3090 1.3512 1.3512 1.4652 1.4652 1.5724 1.5724 1.7531 1.7531 1.8214 1.8214 1.8432 1.8432 1.9135 1.9135 1.9407 1.9407 1.9577 1.9577 2.8541 2.8541 2.8966 2.8966 3.3214 3.3214 3.3598 3.3598 3.4378 3.4378 3.4438 3.4438 9.4252 9.4252 10.1554 10.1554 10.1645 10.1645 10.7478 10.7478 10.9298 10.9298 10.9783 10.9783 11.0649 11.0649 11.2657 11.2657 11.2727 11.2727 11.5032 11.5032 11.6002 11.6002 11.6351 11.6351 11.6872 11.6872 11.9568 11.9568 12.0841 12.0841 12.2974 12.2974 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 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0.0000 0.0000 0.0000 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 0.3365 ( 34741 PWs) bands (ev): -19.5884 -19.5884 -19.5507 -19.5507 -18.4544 -18.4544 -18.4531 -18.4531 -18.4458 -18.4458 -18.4381 -18.4381 -18.4062 -18.4062 -18.4048 -18.4048 -17.9756 -17.9756 -17.9574 -17.9574 -17.9573 -17.9573 -17.9352 -17.9352 -15.4163 -15.4163 -15.3719 -15.3719 -14.0027 -14.0027 -13.9918 -13.9918 -13.7369 -13.7369 -13.7369 -13.7369 -13.7178 -13.7178 -13.6900 -13.6900 -3.9421 -3.9421 -3.8629 -3.8629 -2.9828 -2.9828 -2.9596 -2.9596 -2.8768 -2.8768 -2.7587 -2.7587 -2.7356 -2.7356 -2.4440 -2.4440 -2.1027 -2.1027 -2.0953 -2.0953 -1.9917 -1.9917 -1.8882 -1.8882 -1.8762 -1.8762 -1.7668 -1.7668 -1.6040 -1.6040 -1.5768 -1.5768 -1.4396 -1.4396 -1.3598 -1.3598 -1.3260 -1.3260 -1.1893 -1.1893 -1.1590 -1.1590 -1.0715 -1.0715 -1.0446 -1.0446 -1.0068 -1.0068 -0.9829 -0.9829 -0.8753 -0.8753 -0.4173 -0.4173 -0.4091 -0.4091 -0.2156 -0.2156 -0.1165 -0.1165 0.0553 0.0553 0.0791 0.0791 0.2047 0.2047 0.2502 0.2502 0.2570 0.2570 0.3213 0.3213 1.0664 1.0664 1.0895 1.0895 1.1529 1.1529 1.1769 1.1769 1.1809 1.1809 1.1861 1.1861 1.2582 1.2582 1.2920 1.2920 1.3130 1.3130 1.3356 1.3356 1.3461 1.3461 1.4102 1.4102 1.7634 1.7634 1.7852 1.7852 1.8097 1.8097 1.8960 1.8960 1.9270 1.9270 1.9489 1.9489 2.8423 2.8423 2.8837 2.8837 3.0735 3.0735 3.1258 3.1258 3.4340 3.4340 3.4386 3.4386 9.8987 9.8987 10.5715 10.5715 10.5854 10.5854 10.8538 10.8538 10.9236 10.9236 10.9952 10.9952 11.0305 11.0305 11.0413 11.0413 11.1276 11.1276 11.3777 11.3777 11.4200 11.4200 11.6742 11.6742 11.6991 11.6991 12.1694 12.1694 12.5933 12.5933 12.7042 12.7042 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 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0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6731 ( 34594 PWs) bands (ev): -19.5828 -19.5828 -19.5474 -19.5474 -18.4558 -18.4558 -18.4515 -18.4515 -18.4502 -18.4502 -18.4439 -18.4439 -18.4037 -18.4037 -18.4024 -18.4024 -17.9734 -17.9734 -17.9626 -17.9626 -17.9626 -17.9626 -17.9333 -17.9333 -15.4066 -15.4066 -15.3623 -15.3623 -14.0180 -14.0180 -14.0067 -14.0067 -13.7410 -13.7410 -13.7410 -13.7410 -13.7164 -13.7164 -13.6942 -13.6942 -3.9736 -3.9736 -3.7499 -3.7499 -2.9102 -2.9102 -2.8876 -2.8876 -2.8583 -2.8583 -2.8434 -2.8434 -2.7396 -2.7396 -2.3795 -2.3795 -2.0673 -2.0673 -1.9775 -1.9775 -1.9451 -1.9451 -1.8289 -1.8289 -1.8215 -1.8215 -1.6805 -1.6805 -1.6598 -1.6598 -1.5672 -1.5672 -1.4667 -1.4667 -1.3560 -1.3560 -1.3128 -1.3128 -1.1704 -1.1704 -1.0747 -1.0747 -1.0737 -1.0737 -1.0609 -1.0609 -1.0134 -1.0134 -0.6959 -0.6959 -0.6475 -0.6475 -0.5190 -0.5190 -0.4627 -0.4627 -0.4083 -0.4083 -0.3989 -0.3989 -0.3237 -0.3237 -0.0884 -0.0884 0.1585 0.1585 0.2506 0.2506 0.4240 0.4240 0.4264 0.4264 0.9693 0.9693 1.0725 1.0725 1.0864 1.0864 1.1137 1.1137 1.1959 1.1959 1.2049 1.2049 1.2318 1.2318 1.2497 1.2497 1.3372 1.3372 1.3619 1.3619 1.3738 1.3738 1.4216 1.4216 1.7406 1.7406 1.7679 1.7679 1.7736 1.7736 1.8723 1.8723 1.9171 1.9171 1.9429 1.9429 2.8044 2.8044 2.8498 2.8498 2.8702 2.8702 2.8953 2.8953 3.4308 3.4308 3.4335 3.4335 10.6136 10.6136 10.6185 10.6185 10.8723 10.8723 10.8774 10.8774 10.9092 10.9092 10.9496 10.9496 11.0736 11.0736 11.6307 11.6307 11.6816 11.6816 11.7394 11.7394 11.7414 11.7414 11.7582 11.7582 11.8832 11.8833 11.8996 11.8996 11.9302 11.9302 11.9420 11.9421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 34703 PWs) bands (ev): -19.5840 -19.5840 -19.5640 -19.5640 -18.4467 -18.4467 -18.4454 -18.4454 -18.4350 -18.4350 -18.4331 -18.4331 -18.4203 -18.4203 -18.4190 -18.4190 -17.9666 -17.9666 -17.9522 -17.9522 -17.9522 -17.9522 -17.9463 -17.9463 -15.4147 -15.4147 -15.3924 -15.3924 -13.9843 -13.9843 -13.9792 -13.9792 -13.7297 -13.7297 -13.7251 -13.7251 -13.7184 -13.7184 -13.6973 -13.6973 -3.9425 -3.9425 -3.9184 -3.9184 -3.0355 -3.0355 -3.0212 -3.0212 -2.9334 -2.9334 -2.8187 -2.8187 -2.5822 -2.5822 -2.4933 -2.4933 -2.2581 -2.2581 -2.2096 -2.2096 -2.0021 -2.0021 -1.9436 -1.9436 -1.7957 -1.7957 -1.7588 -1.7588 -1.7078 -1.7078 -1.6513 -1.6513 -1.4880 -1.4880 -1.4604 -1.4604 -1.3437 -1.3437 -1.2922 -1.2922 -1.1887 -1.1887 -1.0788 -1.0788 -1.0397 -1.0397 -0.9600 -0.9600 -0.9175 -0.9175 -0.8317 -0.8317 -0.2608 -0.2608 -0.2173 -0.2173 -0.1783 -0.1783 -0.0067 -0.0067 0.0526 0.0526 0.1207 0.1207 0.2439 0.2439 0.3002 0.3002 0.3939 0.3939 0.4391 0.4391 1.0627 1.0627 1.0745 1.0745 1.0804 1.0804 1.1091 1.1091 1.1402 1.1402 1.1594 1.1594 1.1857 1.1857 1.2124 1.2124 1.2596 1.2596 1.3511 1.3511 1.3995 1.3995 1.5192 1.5192 1.8168 1.8168 1.8402 1.8402 1.8616 1.8616 1.9044 1.9044 1.9296 1.9296 1.9410 1.9410 3.0047 3.0047 3.0377 3.0377 3.2919 3.2919 3.3123 3.3123 3.3321 3.3321 3.3515 3.3515 9.9257 9.9257 10.3611 10.3611 10.3975 10.3975 10.7062 10.7062 10.8522 10.8522 10.9387 10.9387 11.0474 11.0474 11.0749 11.0749 11.0851 11.0851 11.3105 11.3105 11.3622 11.3622 11.5075 11.5075 11.7953 11.7953 12.0276 12.0276 12.1700 12.1700 12.1818 12.1818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3365 ( 34700 PWs) bands (ev): -19.5790 -19.5790 -19.5602 -19.5602 -18.4448 -18.4448 -18.4440 -18.4440 -18.4432 -18.4432 -18.4396 -18.4396 -18.4172 -18.4172 -18.4160 -18.4160 -17.9645 -17.9645 -17.9574 -17.9574 -17.9574 -17.9574 -17.9443 -17.9443 -15.4053 -15.4053 -15.3831 -15.3831 -13.9993 -13.9993 -13.9939 -13.9939 -13.7321 -13.7321 -13.7262 -13.7262 -13.7216 -13.7216 -13.7017 -13.7017 -3.9310 -3.9310 -3.8902 -3.8902 -2.9639 -2.9639 -2.9321 -2.9321 -2.9014 -2.9014 -2.8019 -2.8019 -2.6372 -2.6372 -2.4992 -2.4992 -2.0880 -2.0880 -2.0353 -2.0353 -2.0010 -2.0010 -1.9040 -1.9040 -1.8227 -1.8227 -1.7402 -1.7402 -1.6351 -1.6351 -1.5977 -1.5977 -1.5350 -1.5350 -1.4556 -1.4556 -1.3881 -1.3881 -1.2737 -1.2737 -1.2357 -1.2357 -1.1194 -1.1194 -0.9964 -0.9964 -0.9763 -0.9763 -0.8402 -0.8402 -0.7721 -0.7721 -0.3071 -0.3071 -0.2695 -0.2695 -0.2023 -0.2023 -0.1747 -0.1747 -0.0351 -0.0351 -0.0084 -0.0084 0.2599 0.2599 0.3030 0.3030 0.3393 0.3393 0.3636 0.3636 1.0826 1.0826 1.0885 1.0885 1.1044 1.1044 1.1161 1.1161 1.1332 1.1332 1.1602 1.1602 1.1744 1.1744 1.1953 1.1953 1.3011 1.3011 1.3208 1.3208 1.3728 1.3728 1.3997 1.3997 1.8178 1.8178 1.8209 1.8209 1.8461 1.8461 1.8939 1.8939 1.9058 1.9058 1.9241 1.9241 2.9914 2.9914 3.0260 3.0260 3.0907 3.0907 3.1096 3.1096 3.2897 3.2897 3.3067 3.3067 10.2401 10.2401 10.6463 10.6463 10.6755 10.6755 10.7127 10.7127 10.8954 10.8954 11.0629 11.0629 11.0702 11.0702 11.1350 11.1350 11.3241 11.3241 11.5140 11.5140 11.5917 11.5917 11.7603 11.7603 12.0467 12.0467 12.1265 12.1265 12.2508 12.2508 12.2786 12.2786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.6731 ( 34708 PWs) bands (ev): -19.5740 -19.5740 -19.5563 -19.5563 -18.4528 -18.4528 -18.4471 -18.4471 -18.4421 -18.4421 -18.4412 -18.4412 -18.4139 -18.4139 -18.4127 -18.4127 -17.9626 -17.9626 -17.9626 -17.9626 -17.9624 -17.9624 -17.9424 -17.9424 -15.3958 -15.3958 -15.3736 -15.3736 -14.0145 -14.0145 -14.0089 -14.0089 -13.7347 -13.7347 -13.7295 -13.7295 -13.7224 -13.7224 -13.7060 -13.7060 -3.9372 -3.9372 -3.8297 -3.8297 -2.8839 -2.8839 -2.8575 -2.8575 -2.8549 -2.8549 -2.8153 -2.8153 -2.6813 -2.6813 -2.4830 -2.4830 -2.0183 -2.0183 -1.9786 -1.9786 -1.8788 -1.8788 -1.8230 -1.8230 -1.8084 -1.8084 -1.7201 -1.7201 -1.6211 -1.6211 -1.6077 -1.6077 -1.4735 -1.4735 -1.4149 -1.4149 -1.2697 -1.2697 -1.2421 -1.2421 -1.1798 -1.1798 -1.1161 -1.1161 -1.0832 -1.0832 -0.9769 -0.9769 -0.9043 -0.9043 -0.8448 -0.8448 -0.3475 -0.3475 -0.3271 -0.3271 -0.2616 -0.2616 -0.2002 -0.2002 -0.1432 -0.1432 -0.0437 -0.0437 0.1749 0.1749 0.2292 0.2292 0.2587 0.2587 0.3271 0.3271 0.9986 0.9986 1.0613 1.0613 1.1153 1.1153 1.1442 1.1442 1.1693 1.1693 1.1901 1.1901 1.2144 1.2144 1.2199 1.2199 1.2388 1.2388 1.3168 1.3168 1.3442 1.3442 1.3725 1.3725 1.7938 1.7938 1.8219 1.8219 1.8278 1.8278 1.8772 1.8772 1.8871 1.8871 1.9126 1.9126 2.8359 2.8359 2.8745 2.8745 2.9895 2.9895 3.0167 3.0167 3.2827 3.2827 3.3003 3.3003 10.7971 10.7971 10.8744 10.8744 10.8919 10.8919 10.9757 10.9757 11.0198 11.0198 11.0306 11.0306 11.3758 11.3758 11.4066 11.4066 11.4558 11.4558 11.4784 11.4784 11.5067 11.5067 11.7354 11.7354 11.8475 11.8475 12.0117 12.0117 12.0568 12.0568 12.2663 12.2663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 34736 PWs) bands (ev): -19.5787 -19.5787 -19.5687 -19.5687 -18.4582 -18.4582 -18.4471 -18.4471 -18.4345 -18.4345 -18.4336 -18.4336 -18.4192 -18.4192 -18.4076 -18.4076 -17.9616 -17.9616 -17.9522 -17.9522 -17.9522 -17.9522 -17.9515 -17.9515 -15.4089 -15.4089 -15.3978 -15.3978 -13.9824 -13.9824 -13.9798 -13.9798 -13.7407 -13.7407 -13.7344 -13.7344 -13.7028 -13.7028 -13.6934 -13.6934 -3.9395 -3.9395 -3.9287 -3.9287 -3.0715 -3.0715 -3.0333 -3.0333 -2.8816 -2.8816 -2.7786 -2.7786 -2.6006 -2.6006 -2.5237 -2.5237 -2.2180 -2.2180 -2.1652 -2.1652 -2.0001 -2.0001 -1.9669 -1.9669 -1.8545 -1.8545 -1.8249 -1.8249 -1.6968 -1.6968 -1.6421 -1.6421 -1.5784 -1.5784 -1.5017 -1.5017 -1.2953 -1.2953 -1.2378 -1.2378 -1.2025 -1.2025 -1.1264 -1.1264 -1.0539 -1.0539 -0.9324 -0.9324 -0.8749 -0.8749 -0.7554 -0.7554 -0.1620 -0.1620 -0.1197 -0.1197 -0.0853 -0.0853 -0.0676 -0.0676 0.0139 0.0139 0.0900 0.0900 0.2533 0.2533 0.2934 0.2934 0.4080 0.4080 0.5300 0.5300 0.9634 0.9634 1.0400 1.0400 1.0655 1.0655 1.0667 1.0667 1.1156 1.1156 1.1337 1.1337 1.1354 1.1354 1.1520 1.1520 1.2689 1.2689 1.3272 1.3272 1.4273 1.4273 1.4910 1.4910 1.8273 1.8273 1.8413 1.8413 1.8781 1.8781 1.9095 1.9095 1.9397 1.9397 1.9541 1.9541 2.9020 2.9020 3.0444 3.0444 3.2873 3.2873 3.3366 3.3366 3.3462 3.3462 3.4282 3.4282 10.3153 10.3153 10.3462 10.3462 10.5902 10.5902 10.6514 10.6514 10.8072 10.8072 10.8601 10.8601 11.0431 11.0431 11.1810 11.1810 11.2063 11.2063 11.3626 11.3626 11.4994 11.4994 11.6153 11.6153 11.7053 11.7053 11.9314 11.9314 11.9601 11.9601 12.3108 12.3109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3365 ( 34699 PWs) bands (ev): -19.5740 -19.5740 -19.5646 -19.5646 -18.4552 -18.4552 -18.4453 -18.4453 -18.4425 -18.4425 -18.4409 -18.4409 -18.4162 -18.4162 -18.4054 -18.4054 -17.9595 -17.9595 -17.9574 -17.9574 -17.9574 -17.9574 -17.9494 -17.9494 -15.3997 -15.3997 -15.3886 -15.3886 -13.9973 -13.9973 -13.9946 -13.9946 -13.7421 -13.7421 -13.7349 -13.7349 -13.7073 -13.7073 -13.6978 -13.6978 -3.9299 -3.9299 -3.9091 -3.9091 -2.9874 -2.9874 -2.9706 -2.9706 -2.8194 -2.8194 -2.7119 -2.7119 -2.6733 -2.6733 -2.5552 -2.5552 -2.0605 -2.0605 -1.9910 -1.9910 -1.9585 -1.9585 -1.9256 -1.9256 -1.8340 -1.8340 -1.8005 -1.8005 -1.6885 -1.6885 -1.6182 -1.6182 -1.5284 -1.5284 -1.4814 -1.4814 -1.3292 -1.3292 -1.2737 -1.2737 -1.1545 -1.1545 -1.1321 -1.1321 -1.0851 -1.0851 -1.0164 -1.0164 -0.9506 -0.9506 -0.8217 -0.8217 -0.2122 -0.2122 -0.1400 -0.1400 -0.0999 -0.0999 -0.0816 -0.0816 0.0210 0.0210 0.0672 0.0672 0.2137 0.2137 0.2667 0.2667 0.2909 0.2909 0.3660 0.3660 1.0593 1.0593 1.0890 1.0890 1.0945 1.0945 1.1071 1.1071 1.1162 1.1162 1.1303 1.1303 1.1460 1.1460 1.1596 1.1596 1.2355 1.2355 1.2802 1.2802 1.3512 1.3512 1.3850 1.3850 1.8107 1.8107 1.8381 1.8381 1.8728 1.8728 1.8966 1.8966 1.9159 1.9159 1.9380 1.9380 2.8888 2.8888 3.0302 3.0302 3.0912 3.0912 3.1086 3.1086 3.2820 3.2820 3.4228 3.4228 10.5572 10.5572 10.7188 10.7188 10.7495 10.7495 10.7636 10.7636 10.9469 10.9469 11.0605 11.0605 11.2170 11.2170 11.3103 11.3103 11.3794 11.3794 11.4300 11.4300 11.6202 11.6202 11.6945 11.6945 11.8569 11.8569 11.9563 11.9563 12.0560 12.0560 12.2150 12.2150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.6731 ( 34690 PWs) bands (ev): -19.5693 -19.5693 -19.5604 -19.5604 -18.4523 -18.4523 -18.4513 -18.4513 -18.4482 -18.4482 -18.4427 -18.4427 -18.4130 -18.4130 -18.4030 -18.4030 -17.9627 -17.9627 -17.9626 -17.9626 -17.9575 -17.9575 -17.9475 -17.9475 -15.3902 -15.3902 -15.3792 -15.3792 -14.0125 -14.0125 -14.0097 -14.0097 -13.7436 -13.7436 -13.7355 -13.7355 -13.7118 -13.7118 -13.7020 -13.7020 -3.9261 -3.9261 -3.8741 -3.8741 -2.8664 -2.8664 -2.8551 -2.8551 -2.8260 -2.8260 -2.7963 -2.7963 -2.6424 -2.6424 -2.5336 -2.5336 -2.0101 -2.0101 -1.9906 -1.9906 -1.8289 -1.8289 -1.7828 -1.7828 -1.7581 -1.7581 -1.6847 -1.6847 -1.6648 -1.6648 -1.6066 -1.6066 -1.5355 -1.5355 -1.5024 -1.5024 -1.2601 -1.2601 -1.2183 -1.2183 -1.1958 -1.1958 -1.1535 -1.1535 -1.1006 -1.1006 -1.0080 -1.0080 -0.9890 -0.9890 -0.9430 -0.9430 -0.3361 -0.3361 -0.2339 -0.2339 -0.2098 -0.2098 -0.1453 -0.1453 -0.1015 -0.1015 -0.0720 -0.0720 0.2508 0.2508 0.2715 0.2715 0.3314 0.3314 0.4459 0.4459 0.9805 0.9805 1.0082 1.0082 1.0781 1.0781 1.1071 1.1071 1.1291 1.1291 1.1514 1.1514 1.1986 1.1986 1.2066 1.2066 1.2413 1.2413 1.2594 1.2594 1.2953 1.2953 1.3478 1.3478 1.7891 1.7891 1.8317 1.8317 1.8692 1.8692 1.8777 1.8777 1.8983 1.8983 1.9233 1.9233 2.8363 2.8363 2.8617 2.8617 2.8860 2.8860 3.0261 3.0261 3.2749 3.2749 3.4177 3.4177 10.8729 10.8729 11.0232 11.0232 11.0328 11.0328 11.1197 11.1197 11.1992 11.1992 11.2068 11.2068 11.2806 11.2806 11.4041 11.4041 11.4171 11.4171 11.4923 11.4923 11.6803 11.6803 11.7423 11.7423 11.8521 11.8521 11.9158 11.9158 12.1491 12.1491 12.1613 12.1613 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 4.6433 ev ! total energy = -944.10814987 Ry Harris-Foulkes estimate = -944.10814987 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -491.33407099 Ry hartree contribution = 334.96562093 Ry xc contribution = -186.00345892 Ry ewald contribution = -601.73624089 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cs3SiF7.save init_run : 12.82s CPU 8.89s WALL ( 1 calls) electrons : 405.92s CPU 299.01s WALL ( 1 calls) Called by init_run: wfcinit : 9.71s CPU 6.72s WALL ( 1 calls) potinit : 0.32s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 315.30s CPU 248.30s WALL ( 10 calls) sum_band : 75.29s CPU 38.97s WALL ( 10 calls) v_of_rho : 0.37s CPU 0.19s WALL ( 11 calls) v_h : 0.06s CPU 0.03s WALL ( 11 calls) v_xc : 0.30s CPU 0.16s WALL ( 11 calls) newd : 15.63s CPU 11.96s WALL ( 11 calls) mix_rho : 0.34s CPU 0.19s WALL ( 10 calls) Called by c_bands: init_us_2 : 2.58s CPU 1.36s WALL ( 189 calls) cegterg : 274.46s CPU 227.19s WALL ( 90 calls) Called by sum_band: sum_band:bec : 1.51s CPU 0.79s WALL ( 90 calls) addusdens : 2.83s CPU 1.91s WALL ( 10 calls) Called by *egterg: h_psi : 177.97s CPU 128.58s WALL ( 494 calls) s_psi : 17.48s CPU 17.38s WALL ( 494 calls) g_psi : 0.53s CPU 0.58s WALL ( 395 calls) cdiaghg : 36.65s CPU 37.38s WALL ( 485 calls) cegterg:over : 17.04s CPU 17.01s WALL ( 395 calls) cegterg:upda : 15.63s CPU 16.29s WALL ( 395 calls) cegterg:last : 5.12s CPU 5.13s WALL ( 90 calls) cdiaghg:chol : 2.42s CPU 2.54s WALL ( 485 calls) cdiaghg:inve : 1.81s CPU 1.86s WALL ( 485 calls) cdiaghg:para : 3.60s CPU 3.56s WALL ( 970 calls) Called by h_psi: h_psi:vloc : 132.30s CPU 83.01s WALL ( 494 calls) h_psi:vnl : 44.04s CPU 44.20s WALL ( 494 calls) add_vuspsi : 22.34s CPU 22.47s WALL ( 494 calls) General routines calbec : 43.82s CPU 32.96s WALL ( 584 calls) fft : 0.90s CPU 0.48s WALL ( 205 calls) fftw : 170.74s CPU 100.37s WALL ( 231880 calls) Parallel routines fft_scatter : 46.36s CPU 35.32s WALL ( 232085 calls) PWSCF : 7m 8.33s CPU 5m21.15s WALL This run was terminated on: 19:39:29 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=