Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 9:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 45 13 2041 955 148 Max 76 46 15 2044 964 151 Sum 2713 1639 475 73541 34525 5375 bravais-lattice index = 14 lattice parameter (alat) = 10.4011 a.u. unit-cell volume = 627.0939 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 10.401052 celldm(2)= 1.000000 celldm(3)= 0.643532 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.643532 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.553924 ) PseudoPot. # 1 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 atomic species valence mass pseudopotential Rh 17.00 102.90550 Rh( 1.00) Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2219892), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4439784), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.6659676), wk = 0.0114286 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2309401 0.2219892), wk = 0.0685714 k( 7) = ( 0.0000000 0.2309401 0.4439784), wk = 0.0685714 k( 8) = ( 0.0000000 0.2309401 0.6659676), wk = 0.0685714 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4618802 0.2219892), wk = 0.0685714 k( 11) = ( 0.0000000 0.4618802 0.4439784), wk = 0.0685714 k( 12) = ( 0.0000000 0.4618802 0.6659676), wk = 0.0685714 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.3464102 0.2219892), wk = 0.0685714 k( 15) = ( 0.2000000 0.3464102 0.4439784), wk = 0.0685714 k( 16) = ( 0.2000000 0.3464102 0.6659676), wk = 0.0685714 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.5773503 0.2219892), wk = 0.0685714 k( 19) = ( 0.2000000 0.5773503 0.4439784), wk = 0.0685714 k( 20) = ( 0.2000000 0.5773503 0.6659676), wk = 0.0685714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0685714 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0685714 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0685714 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0685714 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0685714 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0685714 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0685714 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0685714 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0685714 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0685714 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0685714 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0685714 Dense grid: 73541 G-vectors FFT dimensions: ( 64, 64, 45) Smooth grid: 34525 G-vectors FFT dimensions: ( 50, 50, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 240, 84) NL pseudopotentials 0.37 Mb ( 120, 204) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2043) G-vector shells 0.01 Mb ( 979) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.23 Mb ( 240, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.52 Mb ( 204, 2, 84) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 69.99335, renormalised to 70.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 55.9 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 8.4 secs total energy = -785.78113646 Ry Harris-Foulkes estimate = -786.36640001 Ry estimated scf accuracy < 0.72652919 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.0 total cpu time spent up to now is 13.6 secs total energy = -784.67019083 Ry Harris-Foulkes estimate = -787.27463093 Ry estimated scf accuracy < 10.56655148 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.8 total cpu time spent up to now is 18.3 secs total energy = -786.21389303 Ry Harris-Foulkes estimate = -786.24166445 Ry estimated scf accuracy < 0.12356597 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 2.5 total cpu time spent up to now is 21.6 secs total energy = -786.21038705 Ry Harris-Foulkes estimate = -786.22089346 Ry estimated scf accuracy < 0.04638372 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-05, avg # of iterations = 2.5 total cpu time spent up to now is 24.8 secs total energy = -786.21087176 Ry Harris-Foulkes estimate = -786.21357198 Ry estimated scf accuracy < 0.00768080 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 4.5 total cpu time spent up to now is 29.2 secs total energy = -786.21227404 Ry Harris-Foulkes estimate = -786.21227928 Ry estimated scf accuracy < 0.00003328 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-08, avg # of iterations = 3.2 total cpu time spent up to now is 33.5 secs total energy = -786.21228732 Ry Harris-Foulkes estimate = -786.21228811 Ry estimated scf accuracy < 0.00000196 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 2.6 total cpu time spent up to now is 37.3 secs total energy = -786.21228770 Ry Harris-Foulkes estimate = -786.21228804 Ry estimated scf accuracy < 0.00000089 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 2.2 total cpu time spent up to now is 40.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4323 PWs) bands (ev): -61.7529 -61.7529 -61.7088 -61.7088 -61.7088 -61.7088 -32.4063 -32.4063 -32.3806 -32.3806 -32.2781 -32.2781 -28.7192 -28.7192 -28.5453 -28.5453 -28.4976 -28.4976 -28.4031 -28.4031 -28.2632 -28.2632 -28.2577 -28.2577 -25.8568 -25.8568 -6.7978 -6.7978 -5.4095 -5.4095 -5.2884 -5.2884 5.5512 5.5512 10.0439 10.0439 10.5439 10.5439 10.5638 10.5638 10.7029 10.7029 11.0621 11.0621 12.3223 12.3223 12.6881 12.6881 12.7078 12.7078 13.3181 13.3181 13.4302 13.4302 15.0943 15.0943 15.1832 15.1832 15.4296 15.4296 15.4531 15.4531 15.5824 15.5824 15.6268 15.6268 15.6935 15.6935 16.9030 16.9030 17.3140 17.3140 18.1792 18.1792 18.5554 18.5554 18.6679 18.6679 21.1888 21.1888 21.2286 21.2286 22.5021 22.5022 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 0.0000 0.0000 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 0.2220 ( 4330 PWs) bands (ev): -61.7527 -61.7527 -61.7087 -61.7087 -61.7087 -61.7087 -32.4070 -32.4070 -32.3814 -32.3814 -32.2793 -32.2793 -28.7202 -28.7202 -28.5461 -28.5461 -28.5003 -28.5003 -28.4056 -28.4056 -28.2644 -28.2644 -28.2575 -28.2575 -25.8519 -25.8519 -6.8111 -6.8111 -5.4035 -5.4035 -5.3349 -5.3349 5.8285 5.8285 9.1218 9.1218 10.8594 10.8594 10.8626 10.8626 10.9638 10.9638 11.8460 11.8460 12.4844 12.4844 12.7329 12.7329 12.7818 12.7818 12.9488 12.9488 13.0077 13.0077 14.9942 14.9942 15.1134 15.1134 15.4320 15.4320 15.4552 15.4552 15.6292 15.6292 16.0056 16.0056 16.0573 16.0573 16.2043 16.2043 17.3181 17.3181 18.2322 18.2322 18.3326 18.3326 18.7209 18.7209 20.7410 20.7410 20.7673 20.7673 22.3466 22.3467 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 0.0000 0.0000 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 0.4440 ( 4342 PWs) bands (ev): -61.7525 -61.7525 -61.7083 -61.7083 -61.7083 -61.7083 -32.4084 -32.4084 -32.3833 -32.3833 -32.2822 -32.2822 -28.7225 -28.7225 -28.5480 -28.5480 -28.5064 -28.5064 -28.4111 -28.4111 -28.2671 -28.2671 -28.2573 -28.2573 -25.8410 -25.8410 -6.8451 -6.8451 -5.4320 -5.4320 -5.3899 -5.3899 6.6155 6.6155 8.2817 8.2817 10.4822 10.4822 11.6656 11.6656 11.6711 11.6711 12.3007 12.3007 12.3763 12.3763 12.8618 12.8618 12.9958 12.9958 13.0044 13.0044 13.3234 13.3234 14.7491 14.7491 14.9413 14.9413 15.1752 15.1752 15.3476 15.3476 15.4886 15.4886 15.5786 15.5786 16.4412 16.4412 16.5211 16.5211 17.2191 17.2191 17.2954 17.2954 17.3243 17.3243 19.9100 19.9100 20.8350 20.8350 20.8502 20.8502 21.2984 21.2984 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 0.0000 0.0000 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 0.6660 ( 4324 PWs) bands (ev): -61.7522 -61.7522 -61.7080 -61.7080 -61.7080 -61.7080 -32.4096 -32.4096 -32.3848 -32.3848 -32.2845 -32.2845 -28.7244 -28.7244 -28.5498 -28.5498 -28.5114 -28.5114 -28.4152 -28.4152 -28.2692 -28.2692 -28.2570 -28.2570 -25.8321 -25.8321 -6.8766 -6.8766 -5.5026 -5.5026 -5.3790 -5.3790 7.7155 7.7155 7.8412 7.8412 9.4926 9.4926 11.9516 11.9516 12.0113 12.0113 12.4337 12.4337 12.4624 12.4624 13.1612 13.1612 13.5429 13.5429 13.5596 13.5596 14.4454 14.4454 14.4520 14.4520 14.8001 14.8001 14.8050 14.8050 15.1869 15.1869 15.3935 15.3935 15.5104 15.5104 15.9385 15.9385 16.0083 16.0083 16.4628 16.4628 16.5349 16.5349 17.3290 17.3290 20.1777 20.1777 20.6999 20.6999 21.5886 21.5886 21.6687 21.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 4321 PWs) bands (ev): -61.7493 -61.7493 -61.7125 -61.7125 -61.7088 -61.7088 -32.4000 -32.4000 -32.3759 -32.3759 -32.2872 -32.2872 -28.7014 -28.7014 -28.5476 -28.5476 -28.5003 -28.5003 -28.3968 -28.3968 -28.2785 -28.2785 -28.2658 -28.2658 -25.8562 -25.8562 -6.8003 -6.8003 -5.4143 -5.4143 -5.2904 -5.2904 5.8065 5.8065 8.9573 8.9573 10.6896 10.6896 10.8695 10.8695 11.2515 11.2515 11.5854 11.5854 12.4727 12.4727 12.7200 12.7200 12.8158 12.8158 13.2227 13.2227 13.5418 13.5418 14.5411 14.5411 14.9925 14.9925 15.0570 15.0570 15.1141 15.1141 15.2652 15.2652 15.4455 15.4455 15.5972 15.5972 17.5585 17.5585 17.7867 17.7867 17.9275 17.9275 18.4299 18.4299 18.5407 18.5407 21.0001 21.0001 21.0503 21.0503 21.9914 21.9915 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 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2220 ( 4321 PWs) bands (ev): -61.7491 -61.7491 -61.7124 -61.7124 -61.7086 -61.7086 -32.4007 -32.4007 -32.3768 -32.3768 -32.2884 -32.2884 -28.7024 -28.7024 -28.5486 -28.5486 -28.5030 -28.5030 -28.3990 -28.3990 -28.2791 -28.2791 -28.2663 -28.2663 -25.8515 -25.8515 -6.8130 -6.8130 -5.4074 -5.4074 -5.3361 -5.3361 6.0730 6.0730 8.6996 8.6996 10.8786 10.8786 11.0023 11.0023 11.1729 11.1729 12.2299 12.2299 12.4301 12.4301 12.7873 12.7873 12.8496 12.8496 12.9899 12.9899 13.2041 13.2041 14.3858 14.3858 14.9274 14.9274 15.1369 15.1369 15.2460 15.2460 15.4158 15.4158 15.6416 15.6416 15.7229 15.7229 16.9999 16.9999 17.6739 17.6739 18.2463 18.2463 18.3301 18.3301 18.5049 18.5049 20.5958 20.5958 20.6817 20.6817 21.9001 21.9001 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 0.9575 0.9575 0.0000 0.0000 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 0.2309 0.4440 ( 4321 PWs) bands (ev): -61.7488 -61.7488 -61.7120 -61.7120 -61.7083 -61.7083 -32.4022 -32.4022 -32.3787 -32.3787 -32.2912 -32.2912 -28.7049 -28.7049 -28.5511 -28.5511 -28.5089 -28.5089 -28.4037 -28.4037 -28.2806 -28.2806 -28.2672 -28.2672 -25.8408 -25.8408 -6.8455 -6.8455 -5.4319 -5.4319 -5.3917 -5.3917 6.8232 6.8232 8.1961 8.1961 10.6587 10.6587 11.5359 11.5359 11.8010 11.8010 12.0761 12.0761 12.4514 12.4514 12.9319 12.9319 13.0983 13.0983 13.1618 13.1618 13.3195 13.3195 14.2126 14.2126 14.7409 14.7409 15.1161 15.1161 15.2020 15.2020 15.3386 15.3386 15.7828 15.7828 15.9466 15.9466 16.5117 16.5117 17.4040 17.4040 17.4823 17.4823 17.8007 17.8007 19.5629 19.5629 20.4057 20.4057 20.5267 20.5267 21.0027 21.0027 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 0.0000 0.0000 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 0.2309 0.6660 ( 4312 PWs) bands (ev): -61.7484 -61.7484 -61.7117 -61.7117 -61.7080 -61.7080 -32.4035 -32.4035 -32.3802 -32.3802 -32.2933 -32.2933 -28.7069 -28.7069 -28.5533 -28.5533 -28.5137 -28.5137 -28.4072 -28.4072 -28.2820 -28.2820 -28.2677 -28.2677 -25.8323 -25.8323 -6.8758 -6.8758 -5.5013 -5.5013 -5.3792 -5.3792 7.8311 7.8311 7.8697 7.8697 9.7131 9.7131 11.7646 11.7646 12.1029 12.1029 12.3805 12.3805 12.6730 12.6730 13.2579 13.2579 13.4022 13.4022 13.4407 13.4407 13.8324 13.8324 14.3931 14.3931 14.7272 14.7272 14.9439 14.9439 15.0487 15.0487 15.2369 15.2369 15.3459 15.3459 15.9048 15.9048 16.0467 16.0467 16.1414 16.1414 17.0346 17.0346 17.7727 17.7727 20.2298 20.2298 20.3231 20.3231 20.6165 20.6165 21.2740 21.2740 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 0.6382 0.6382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 4306 PWs) bands (ev): -61.7407 -61.7407 -61.7211 -61.7211 -61.7088 -61.7088 -32.3931 -32.3931 -32.3582 -32.3582 -32.3088 -32.3088 -28.6632 -28.6632 -28.5644 -28.5644 -28.5006 -28.5006 -28.3763 -28.3763 -28.3191 -28.3191 -28.2737 -28.2737 -25.8551 -25.8551 -6.8045 -6.8045 -5.4220 -5.4220 -5.2935 -5.2935 6.4472 6.4472 7.8412 7.8412 10.9367 10.9367 11.3063 11.3063 11.7259 11.7259 12.1654 12.1654 12.4822 12.4822 12.6361 12.6361 13.1221 13.1221 13.1537 13.1537 13.9316 13.9316 14.1524 14.1524 14.2485 14.2485 14.3943 14.3943 14.6094 14.6094 14.7931 14.7931 15.4133 15.4133 15.5855 15.5855 17.5850 17.5850 17.7855 17.7855 18.2530 18.2530 18.6852 18.6852 18.8997 18.8997 20.4689 20.4689 20.8208 20.8208 21.2602 21.2602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2220 ( 4313 PWs) bands (ev): -61.7405 -61.7405 -61.7210 -61.7210 -61.7086 -61.7086 -32.3938 -32.3938 -32.3591 -32.3591 -32.3099 -32.3099 -28.6644 -28.6644 -28.5660 -28.5660 -28.5031 -28.5031 -28.3776 -28.3776 -28.3199 -28.3199 -28.2744 -28.2744 -25.8507 -25.8507 -6.8160 -6.8160 -5.4137 -5.4137 -5.3381 -5.3381 6.6790 6.6790 7.8949 7.8949 11.0944 11.0944 11.2464 11.2464 11.6214 11.6214 12.1495 12.1495 12.4893 12.4893 12.7803 12.7803 13.0700 13.0700 13.2821 13.2821 13.7164 13.7164 13.9157 13.9157 14.3550 14.3550 14.4383 14.4383 14.5056 14.5056 15.2828 15.2828 15.3853 15.3853 15.5679 15.5679 17.7436 17.7436 18.0341 18.0341 18.0965 18.0965 18.2387 18.2387 19.0968 19.0968 20.2596 20.2596 20.4916 20.4916 21.0092 21.0092 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.4440 ( 4328 PWs) bands (ev): -61.7402 -61.7402 -61.7206 -61.7206 -61.7083 -61.7083 -32.3955 -32.3955 -32.3611 -32.3611 -32.3124 -32.3124 -28.6670 -28.6670 -28.5697 -28.5697 -28.5086 -28.5086 -28.3804 -28.3804 -28.3216 -28.3216 -28.2758 -28.2758 -25.8407 -25.8407 -6.8461 -6.8461 -5.4317 -5.4317 -5.3946 -5.3946 7.3064 7.3064 7.9421 7.9421 10.9645 10.9645 11.1488 11.1488 11.9816 11.9816 12.0933 12.0933 12.7562 12.7562 12.8114 12.8114 12.9591 12.9591 13.5860 13.5860 13.6620 13.6620 13.8349 13.8349 14.2820 14.2820 14.4879 14.4879 14.5239 14.5239 15.0105 15.0105 15.5546 15.5546 16.2870 16.2870 16.6063 16.6063 17.6752 17.6752 17.8338 17.8338 18.5051 18.5051 19.4433 19.4433 19.4728 19.4728 20.2942 20.2942 21.1695 21.1695 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 0.0000 0.0000 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 0.4619 0.6660 ( 4339 PWs) bands (ev): -61.7399 -61.7399 -61.7204 -61.7204 -61.7081 -61.7081 -32.3969 -32.3969 -32.3628 -32.3628 -32.3144 -32.3144 -28.6692 -28.6692 -28.5728 -28.5728 -28.5131 -28.5131 -28.3825 -28.3825 -28.3229 -28.3229 -28.2768 -28.2768 -25.8326 -25.8326 -6.8746 -6.8746 -5.4991 -5.4991 -5.3797 -5.3797 7.8934 7.8934 8.0634 8.0634 10.2367 10.2367 11.3963 11.3963 12.0679 12.0679 12.4258 12.4258 12.8151 12.8151 12.9036 12.9036 13.3475 13.3475 13.5670 13.5670 13.7273 13.7273 14.3772 14.3772 14.4562 14.4562 14.6639 14.6639 14.7742 14.7742 14.9060 14.9060 15.0661 15.0661 15.5538 15.5538 15.9076 15.9076 16.4940 16.4940 17.8846 17.8846 18.2808 18.2808 19.7762 19.7762 19.9250 19.9250 20.8298 20.8298 21.4101 21.4101 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 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 0.3464-0.0000 ( 4312 PWs) bands (ev): -61.7428 -61.7428 -61.7190 -61.7190 -61.7088 -61.7088 -32.3939 -32.3939 -32.3635 -32.3635 -32.3034 -32.3034 -28.6717 -28.6717 -28.5605 -28.5605 -28.5004 -28.5004 -28.3828 -28.3828 -28.3056 -28.3056 -28.2750 -28.2750 -25.8553 -25.8553 -6.8037 -6.8037 -5.4205 -5.4205 -5.2929 -5.2929 6.2674 6.2674 8.1262 8.1262 10.7264 10.7264 11.1935 11.1935 11.6437 11.6437 12.2171 12.2171 12.6343 12.6343 12.7305 12.7305 12.7909 12.7909 13.1555 13.1555 13.8372 13.8372 14.2184 14.2184 14.3461 14.3461 14.6086 14.6086 14.7886 14.7886 14.9585 14.9585 15.2819 15.2819 15.6123 15.6123 17.6415 17.6415 17.7604 17.7604 18.1551 18.1551 18.6575 18.6575 18.7440 18.7440 20.6141 20.6141 21.1735 21.1735 21.3085 21.3085 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 0.0000 0.0000 0.0000 0.0000 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 0.3464 0.2220 ( 4313 PWs) bands (ev): -61.7427 -61.7427 -61.7188 -61.7188 -61.7087 -61.7087 -32.3947 -32.3947 -32.3643 -32.3643 -32.3045 -32.3045 -28.6728 -28.6728 -28.5619 -28.5619 -28.5029 -28.5029 -28.3844 -28.3844 -28.3063 -28.3063 -28.2757 -28.2757 -25.8508 -25.8508 -6.8154 -6.8154 -5.4125 -5.4125 -5.3378 -5.3378 6.5097 6.5097 8.1229 8.1229 10.9713 10.9713 11.1245 11.1245 11.5528 11.5528 12.2626 12.2626 12.5493 12.5493 12.6862 12.6862 13.0521 13.0521 13.2848 13.2848 13.4717 13.4717 13.9817 13.9817 14.5232 14.5232 14.7545 14.7545 14.8505 14.8505 15.0320 15.0320 15.1558 15.1558 15.8492 15.8492 17.6680 17.6680 17.8824 17.8824 18.1828 18.1828 18.3075 18.3075 18.7179 18.7179 20.1415 20.1415 20.8632 20.8632 21.4876 21.4876 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 0.0000 0.0000 0.0000 0.0000 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 0.3464 0.4440 ( 4323 PWs) bands (ev): -61.7423 -61.7423 -61.7185 -61.7185 -61.7083 -61.7083 -32.3963 -32.3963 -32.3663 -32.3663 -32.3070 -32.3070 -28.6754 -28.6754 -28.5654 -28.5654 -28.5085 -28.5085 -28.3877 -28.3877 -28.3077 -28.3077 -28.2771 -28.2771 -25.8407 -25.8407 -6.8460 -6.8460 -5.4317 -5.4317 -5.3941 -5.3941 7.1746 7.1746 8.0359 8.0359 10.9148 10.9148 11.4076 11.4076 11.5069 11.5069 12.2375 12.2375 12.5966 12.5966 12.9807 12.9807 13.1966 13.1966 13.2374 13.2374 13.6076 13.6076 13.8845 13.8845 14.4668 14.4668 14.5882 14.5882 14.7376 14.7376 15.0917 15.0917 15.5469 15.5469 16.3092 16.3092 16.4705 16.4705 17.5696 17.5696 17.9308 17.9308 18.2206 18.2206 19.1306 19.1306 20.0670 20.0670 20.5328 20.5328 20.9820 20.9820 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 0.0000 0.0000 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 0.3464 0.6660 ( 4327 PWs) bands (ev): -61.7420 -61.7420 -61.7182 -61.7182 -61.7080 -61.7080 -32.3977 -32.3977 -32.3679 -32.3679 -32.3091 -32.3091 -28.6776 -28.6776 -28.5682 -28.5682 -28.5131 -28.5131 -28.3903 -28.3903 -28.3088 -28.3088 -28.2781 -28.2781 -25.8326 -25.8326 -6.8748 -6.8748 -5.4995 -5.4995 -5.3796 -5.3796 7.9145 7.9145 7.9890 7.9890 10.1161 10.1161 11.5300 11.5300 12.0240 12.0240 12.3611 12.3611 12.8372 12.8372 13.1376 13.1376 13.1939 13.1939 13.4661 13.4661 13.7479 13.7479 14.3608 14.3608 14.4323 14.4323 14.6321 14.6321 14.8884 14.8884 15.1321 15.1321 15.3178 15.3178 15.6656 15.6656 16.0237 16.0237 16.3637 16.3637 17.0773 17.0773 18.5984 18.5984 19.7521 19.7521 20.2659 20.2659 20.7968 20.7968 21.1186 21.1186 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 0.0710 0.0710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 4306 PWs) bands (ev): -61.7354 -61.7354 -61.7264 -61.7264 -61.7088 -61.7088 -32.3914 -32.3914 -32.3462 -32.3462 -32.3216 -32.3216 -28.6433 -28.6433 -28.5808 -28.5808 -28.4984 -28.4984 -28.3629 -28.3629 -28.3326 -28.3326 -28.2816 -28.2816 -25.8548 -25.8548 -6.8057 -6.8057 -5.4243 -5.4243 -5.2945 -5.2945 6.8338 6.8338 7.4305 7.4305 10.6930 10.6930 11.5995 11.5995 12.0602 12.0602 12.1995 12.1995 12.3336 12.3336 12.6450 12.6450 13.2373 13.2373 13.3377 13.3377 13.7261 13.7261 14.0816 14.0816 14.2709 14.2709 14.3559 14.3559 14.5385 14.5385 14.6116 14.6116 15.1343 15.1343 15.7338 15.7338 17.5248 17.5248 17.7604 17.7604 17.9343 17.9343 19.1884 19.1884 19.7830 19.7830 19.9142 19.9142 20.2411 20.2411 21.4494 21.4494 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 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.2220 ( 4314 PWs) bands (ev): -61.7353 -61.7353 -61.7262 -61.7262 -61.7087 -61.7087 -32.3922 -32.3922 -32.3472 -32.3472 -32.3226 -32.3226 -28.6444 -28.6444 -28.5825 -28.5825 -28.5009 -28.5009 -28.3636 -28.3636 -28.3338 -28.3338 -28.2822 -28.2822 -25.8505 -25.8505 -6.8170 -6.8170 -5.4155 -5.4155 -5.3388 -5.3388 7.0348 7.0348 7.5540 7.5540 10.9029 10.9029 11.4093 11.4093 11.7221 11.7221 12.2591 12.2591 12.4122 12.4122 12.7415 12.7415 13.3182 13.3182 13.4150 13.4150 13.7864 13.7864 14.0227 14.0227 14.1276 14.1276 14.3106 14.3106 14.3853 14.3853 14.9244 14.9244 15.0340 15.0340 15.8641 15.8641 17.8929 17.8929 18.0282 18.0282 18.0811 18.0811 18.3990 18.3990 19.3834 19.3834 20.1234 20.1234 20.2279 20.2279 21.3023 21.3023 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 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.4440 ( 4323 PWs) bands (ev): -61.7349 -61.7349 -61.7258 -61.7258 -61.7083 -61.7083 -32.3939 -32.3939 -32.3493 -32.3493 -32.3249 -32.3249 -28.6471 -28.6471 -28.5864 -28.5864 -28.5064 -28.5064 -28.3650 -28.3650 -28.3364 -28.3364 -28.2837 -28.2837 -25.8406 -25.8406 -6.8463 -6.8463 -5.4315 -5.4315 -5.3957 -5.3957 7.5515 7.5515 7.8045 7.8045 11.0797 11.0797 11.1391 11.1391 11.4762 11.4762 12.4940 12.4940 12.5463 12.5463 12.8445 12.8445 13.3429 13.3429 13.5919 13.5919 13.7440 13.7440 13.8765 13.8765 14.0811 14.0811 14.3042 14.3042 14.5384 14.5384 14.7562 14.7562 15.3231 15.3231 16.2868 16.2868 16.7888 16.7888 17.4993 17.4993 18.2606 18.2606 18.6134 18.6134 18.8446 18.8446 20.2448 20.2448 20.7540 20.7540 20.8234 20.8234 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 0.0000 0.0000 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 0.5774 0.6660 ( 4333 PWs) bands (ev): -61.7346 -61.7346 -61.7256 -61.7256 -61.7081 -61.7081 -32.3953 -32.3953 -32.3510 -32.3510 -32.3268 -32.3268 -28.6493 -28.6493 -28.5896 -28.5896 -28.5110 -28.5110 -28.3662 -28.3662 -28.3383 -28.3383 -28.2848 -28.2848 -25.8327 -25.8327 -6.8742 -6.8742 -5.4985 -5.4985 -5.3798 -5.3798 7.9601 7.9601 8.0753 8.0753 10.6116 10.6116 11.3159 11.3159 11.5583 11.5583 12.6034 12.6034 12.6761 12.6761 12.9563 12.9563 13.3642 13.3642 13.4978 13.4978 13.7150 13.7150 14.3801 14.3801 14.4609 14.4609 14.5934 14.5934 14.7366 14.7366 14.9983 14.9983 15.3111 15.3111 15.4565 15.4565 15.7413 15.7413 16.4466 16.4466 17.2914 17.2914 19.1981 19.1981 19.6192 19.6192 20.1166 20.1166 20.8502 20.8502 21.1045 21.1045 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 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 17.0423 ev ! total energy = -786.21228785 Ry Harris-Foulkes estimate = -786.21228786 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -298.02014510 Ry hartree contribution = 187.88634322 Ry xc contribution = -119.94462858 Ry ewald contribution = -556.13370838 Ry smearing contrib. (-TS) = -0.00014902 Ry convergence has been achieved in 9 iterations Writing output data file YSi2Rh3.save init_run : 1.48s CPU 1.58s WALL ( 1 calls) electrons : 35.55s CPU 36.99s WALL ( 1 calls) Called by init_run: wfcinit : 1.10s CPU 1.14s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 29.17s CPU 29.62s WALL ( 9 calls) sum_band : 5.22s CPU 5.29s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 1.14s CPU 1.18s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 380 calls) cegterg : 27.88s CPU 28.25s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.25s CPU 1.24s WALL ( 180 calls) addusdens : 0.72s CPU 0.73s WALL ( 9 calls) Called by *egterg: h_psi : 16.16s CPU 16.48s WALL ( 763 calls) s_psi : 1.61s CPU 1.66s WALL ( 763 calls) g_psi : 0.04s CPU 0.04s WALL ( 563 calls) cdiaghg : 8.03s CPU 8.14s WALL ( 743 calls) cegterg:over : 1.04s CPU 1.04s WALL ( 563 calls) cegterg:upda : 0.92s CPU 0.79s WALL ( 563 calls) cegterg:last : 0.29s CPU 0.31s WALL ( 180 calls) cdiaghg:chol : 0.54s CPU 0.48s WALL ( 743 calls) cdiaghg:inve : 0.30s CPU 0.32s WALL ( 743 calls) cdiaghg:para : 0.56s CPU 0.59s WALL ( 1486 calls) Called by h_psi: h_psi:vloc : 12.70s CPU 13.04s WALL ( 763 calls) h_psi:vnl : 3.40s CPU 3.38s WALL ( 763 calls) add_vuspsi : 1.93s CPU 1.89s WALL ( 763 calls) General routines calbec : 1.99s CPU 2.02s WALL ( 943 calls) fft : 0.11s CPU 0.10s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 13.98s CPU 14.23s WALL ( 191744 calls) interpolate : 0.04s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 5.80s CPU 5.74s WALL ( 192114 calls) PWSCF : 41.13s CPU 45.21s WALL This run was terminated on: 21:10: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=