Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:26:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 103 60 16 5472 2407 355 Max 104 61 17 5478 2430 361 Sum 3729 2163 603 197093 87121 12893 bravais-lattice index = 14 lattice parameter (alat) = 15.2709 a.u. unit-cell volume = 2001.2089 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 15.270876 celldm(2)= 0.620220 celldm(3)= 0.985341 celldm(4)= 0.393009 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 0.620220 0.000000 ) a(3) = ( 0.000000 0.387248 0.906055 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.612330 -0.689109 ) b(3) = ( 0.000000 0.000000 1.103686 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Fe 8.00 55.84500 Fe( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.1936238 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4530276 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -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 inv. 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 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.1936238 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4530276 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3678952), wk = 0.0444444 k( 3) = ( 0.0000000 0.3224661 -0.1378219), wk = 0.0444444 k( 4) = ( 0.0000000 0.3224661 0.2300733), wk = 0.0444444 k( 5) = ( 0.0000000 0.3224661 -0.5057171), wk = 0.0444444 k( 6) = ( 0.0000000 0.6449322 -0.2756438), wk = 0.0444444 k( 7) = ( 0.0000000 0.6449322 0.0922514), wk = 0.0444444 k( 8) = ( 0.0000000 0.6449322 -0.6435390), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3678952), wk = 0.0888889 k( 11) = ( 0.3333333 0.3224661 -0.1378219), wk = 0.0888889 k( 12) = ( 0.3333333 0.3224661 0.2300733), wk = 0.0888889 k( 13) = ( 0.3333333 0.3224661 -0.5057171), wk = 0.0888889 k( 14) = ( 0.3333333 0.6449322 -0.2756438), wk = 0.0888889 k( 15) = ( 0.3333333 0.6449322 0.0922514), wk = 0.0888889 k( 16) = ( 0.3333333 0.6449322 -0.6435390), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0444444 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0888889 k( 12) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0888889 k( 14) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0888889 k( 15) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 16) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0888889 Dense grid: 197093 G-vectors FFT dimensions: ( 90, 60, 90) Smooth grid: 87121 G-vectors FFT dimensions: ( 72, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.66 Mb ( 610, 178) NL pseudopotentials 1.94 Mb ( 305, 416) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5478) G-vector shells 0.04 Mb ( 5337) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.63 Mb ( 610, 712) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 2.26 Mb ( 416, 2, 178) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 147.99693, renormalised to 148.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 23.5 secs total energy = -838.92815287 Ry Harris-Foulkes estimate = -845.52912299 Ry estimated scf accuracy < 8.72893444 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-03, avg # of iterations = 3.2 total cpu time spent up to now is 46.4 secs total energy = -833.31757450 Ry Harris-Foulkes estimate = -855.75508375 Ry estimated scf accuracy < 82.67415288 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-03, avg # of iterations = 3.8 total cpu time spent up to now is 62.7 secs total energy = -842.03676552 Ry Harris-Foulkes estimate = -845.91817206 Ry estimated scf accuracy < 15.91362864 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-03, avg # of iterations = 2.9 total cpu time spent up to now is 77.9 secs total energy = -844.17880257 Ry Harris-Foulkes estimate = -844.25453288 Ry estimated scf accuracy < 0.53363447 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 3.8 total cpu time spent up to now is 99.8 secs total energy = -844.30243252 Ry Harris-Foulkes estimate = -844.36861398 Ry estimated scf accuracy < 0.30090882 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 2.0 total cpu time spent up to now is 112.6 secs total energy = -844.32120530 Ry Harris-Foulkes estimate = -844.32787070 Ry estimated scf accuracy < 0.01821486 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.3 total cpu time spent up to now is 146.4 secs total energy = -844.32926255 Ry Harris-Foulkes estimate = -844.33366395 Ry estimated scf accuracy < 0.01870700 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 158.5 secs total energy = -844.32889696 Ry Harris-Foulkes estimate = -844.33066648 Ry estimated scf accuracy < 0.00593845 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-06, avg # of iterations = 3.0 total cpu time spent up to now is 175.2 secs total energy = -844.32988155 Ry Harris-Foulkes estimate = -844.33023932 Ry estimated scf accuracy < 0.00112852 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-07, avg # of iterations = 2.0 total cpu time spent up to now is 187.8 secs total energy = -844.32993864 Ry Harris-Foulkes estimate = -844.33001281 Ry estimated scf accuracy < 0.00022987 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 3.2 total cpu time spent up to now is 207.6 secs total energy = -844.33002013 Ry Harris-Foulkes estimate = -844.33004220 Ry estimated scf accuracy < 0.00006048 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-08, avg # of iterations = 1.0 total cpu time spent up to now is 219.6 secs total energy = -844.33002588 Ry Harris-Foulkes estimate = -844.33003123 Ry estimated scf accuracy < 0.00001841 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 3.1 total cpu time spent up to now is 233.6 secs total energy = -844.33002920 Ry Harris-Foulkes estimate = -844.33002961 Ry estimated scf accuracy < 0.00000120 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-10, avg # of iterations = 4.0 total cpu time spent up to now is 260.3 secs total energy = -844.33003093 Ry Harris-Foulkes estimate = -844.33003184 Ry estimated scf accuracy < 0.00000357 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-10, avg # of iterations = 1.2 total cpu time spent up to now is 272.4 secs total energy = -844.33003094 Ry Harris-Foulkes estimate = -844.33003112 Ry estimated scf accuracy < 0.00000096 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 288.8 secs total energy = -844.33003110 Ry Harris-Foulkes estimate = -844.33003115 Ry estimated scf accuracy < 0.00000012 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-11, avg # of iterations = 4.1 total cpu time spent up to now is 309.0 secs total energy = -844.33003113 Ry Harris-Foulkes estimate = -844.33003115 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-11, avg # of iterations = 1.0 total cpu time spent up to now is 320.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10917 PWs) bands (ev): -15.9470 -15.9470 -15.5903 -15.5903 -15.5341 -15.5341 -15.3685 -15.3685 -13.9505 -13.9505 -13.6389 -13.6389 -13.5914 -13.5914 -13.4208 -13.4208 -13.4024 -13.4024 -13.3768 -13.3768 -13.3164 -13.3164 -13.2992 -13.2992 -13.2817 -13.2817 -13.2091 -13.2091 -13.1911 -13.1911 -13.0814 -13.0814 -4.9340 -4.9340 -4.6474 -4.6474 -4.4361 -4.4361 -4.2542 -4.2542 -1.9719 -1.9719 -1.8528 -1.8528 -1.7608 -1.7608 -1.3639 -1.3639 -1.3229 -1.3229 -1.1870 -1.1870 -1.1853 -1.1853 -1.1070 -1.1070 -1.0202 -1.0202 -0.9829 -0.9829 -0.7632 -0.7632 -0.1948 -0.1948 0.3352 0.3352 0.4358 0.4358 0.5413 0.5413 0.8762 0.8762 0.8999 0.8999 1.0218 1.0218 1.2136 1.2136 1.2366 1.2366 1.2886 1.2886 1.4790 1.4790 1.5513 1.5513 1.5996 1.5996 1.7317 1.7317 2.0289 2.0289 2.1322 2.1322 2.1529 2.1529 2.1824 2.1824 2.3250 2.3250 2.3465 2.3465 2.4454 2.4454 2.6047 2.6047 2.8248 2.8248 2.8346 2.8346 2.9298 2.9298 2.9454 2.9454 3.1770 3.1770 3.2642 3.2642 3.3065 3.3065 3.3152 3.3152 3.4724 3.4724 3.5005 3.5005 3.6027 3.6027 5.0682 5.0682 5.2251 5.2251 5.2266 5.2266 5.2483 5.2483 5.2974 5.2974 5.3512 5.3512 5.3839 5.3839 5.3887 5.3887 5.5189 5.5189 5.5679 5.5679 5.5813 5.5813 5.6925 5.6925 5.8266 5.8266 6.0590 6.0590 6.0837 6.0837 6.2839 6.2839 6.4305 6.4305 6.5446 6.5446 6.9736 6.9736 7.2362 7.2362 8.2901 8.2901 10.3775 10.3775 10.4076 10.4076 10.9602 10.9602 12.1296 12.1296 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 0.9993 0.9993 0.9766 0.9766 0.9399 0.9399 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3679 ( 10898 PWs) bands (ev): -15.8596 -15.8596 -15.6579 -15.6579 -15.5362 -15.5362 -15.4231 -15.4231 -13.8909 -13.8909 -13.7373 -13.7373 -13.5069 -13.5069 -13.4149 -13.4149 -13.3955 -13.3955 -13.3524 -13.3524 -13.3449 -13.3449 -13.2868 -13.2868 -13.2699 -13.2699 -13.2103 -13.2103 -13.1851 -13.1851 -13.1202 -13.1202 -4.8839 -4.8839 -4.7439 -4.7439 -4.3992 -4.3992 -4.3124 -4.3124 -2.0169 -2.0169 -1.9373 -1.9373 -1.5639 -1.5639 -1.3343 -1.3343 -1.2473 -1.2473 -1.2004 -1.2004 -1.1931 -1.1931 -1.1133 -1.1133 -1.1031 -1.1031 -0.9764 -0.9764 -0.6744 -0.6744 -0.4086 -0.4086 0.4787 0.4787 0.5190 0.5190 0.6538 0.6538 0.8412 0.8412 0.8533 0.8533 1.0590 1.0590 1.1083 1.1083 1.1714 1.1714 1.4744 1.4744 1.4830 1.4830 1.5571 1.5571 1.6106 1.6106 1.8064 1.8064 1.8281 1.8281 1.9939 1.9939 2.1497 2.1497 2.1554 2.1554 2.2604 2.2604 2.4427 2.4427 2.6262 2.6262 2.6970 2.6970 2.7067 2.7067 2.8766 2.8766 2.9394 2.9394 2.9790 2.9790 3.0448 3.0448 3.2846 3.2846 3.2857 3.2857 3.3948 3.3948 3.4534 3.4534 3.4725 3.4725 3.5369 3.5369 5.0785 5.0785 5.1123 5.1123 5.2365 5.2365 5.2810 5.2810 5.3069 5.3069 5.3490 5.3490 5.3614 5.3614 5.4229 5.4229 5.4392 5.4392 5.5657 5.5657 5.6364 5.6364 5.6700 5.6700 5.8210 5.8210 6.0338 6.0338 6.0845 6.0845 6.1006 6.1006 6.4843 6.4843 6.5290 6.5290 7.0241 7.0241 7.1523 7.1523 8.8992 8.8992 9.9262 9.9262 10.5358 10.5358 10.8208 10.8208 12.3733 12.3733 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 0.9801 0.9801 0.2141 0.2141 0.0225 0.0225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3225-0.1378 ( 10895 PWs) bands (ev): -15.8828 -15.8828 -15.5835 -15.5835 -15.5182 -15.5182 -15.3768 -15.3768 -13.9189 -13.9189 -13.6530 -13.6530 -13.5769 -13.5769 -13.4433 -13.4433 -13.4218 -13.4218 -13.4013 -13.4013 -13.3709 -13.3709 -13.3247 -13.3247 -13.3029 -13.3029 -13.2431 -13.2431 -13.1759 -13.1759 -13.0811 -13.0811 -4.8477 -4.8477 -4.6748 -4.6748 -4.3859 -4.3859 -4.2196 -4.2196 -2.0121 -2.0121 -1.9509 -1.9509 -1.6872 -1.6872 -1.3203 -1.3203 -1.2311 -1.2311 -1.1985 -1.1985 -1.1171 -1.1171 -1.0869 -1.0869 -1.0163 -1.0163 -0.9356 -0.9356 -0.8268 -0.8268 -0.2975 -0.2975 0.2232 0.2232 0.5381 0.5381 0.5837 0.5837 0.8368 0.8368 0.9479 0.9479 1.1690 1.1690 1.1784 1.1784 1.2450 1.2450 1.3130 1.3130 1.4496 1.4496 1.5413 1.5413 1.5890 1.5890 1.7640 1.7640 1.9113 1.9113 2.1163 2.1163 2.1878 2.1878 2.2436 2.2436 2.2862 2.2862 2.4903 2.4903 2.5105 2.5105 2.5375 2.5375 2.7456 2.7456 2.9109 2.9109 2.9184 2.9184 2.9626 2.9626 3.1072 3.1072 3.1445 3.1445 3.1452 3.1452 3.2764 3.2764 3.2807 3.2807 3.5235 3.5235 3.7339 3.7339 5.0477 5.0477 5.1300 5.1300 5.2457 5.2457 5.2867 5.2867 5.3064 5.3064 5.3219 5.3219 5.3671 5.3671 5.5127 5.5127 5.5265 5.5265 5.5493 5.5493 5.5839 5.5839 5.6698 5.6698 5.8215 5.8215 6.0021 6.0021 6.0877 6.0877 6.1287 6.1287 6.4937 6.4937 6.5802 6.5802 6.9819 6.9819 7.2068 7.2068 8.8409 8.8409 10.4133 10.4133 10.4242 10.4242 10.9216 10.9216 12.0197 12.0197 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 0.9996 0.9996 0.9989 0.9989 0.9940 0.9940 0.9279 0.9279 0.0229 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3225 0.2301 ( 10885 PWs) bands (ev): -15.8387 -15.8387 -15.5838 -15.5838 -15.5421 -15.5421 -15.4193 -15.4193 -13.9029 -13.9029 -13.6953 -13.6953 -13.5597 -13.5597 -13.4119 -13.4119 -13.4027 -13.4027 -13.3895 -13.3895 -13.3726 -13.3726 -13.3044 -13.3044 -13.2725 -13.2725 -13.2384 -13.2384 -13.2181 -13.2181 -13.1167 -13.1167 -4.9075 -4.9075 -4.6549 -4.6549 -4.3485 -4.3485 -4.2820 -4.2820 -2.1472 -2.1472 -1.8879 -1.8879 -1.4026 -1.4026 -1.3750 -1.3750 -1.2541 -1.2541 -1.2400 -1.2400 -1.1594 -1.1594 -1.1052 -1.1052 -1.0408 -1.0408 -0.8955 -0.8955 -0.7133 -0.7133 -0.5632 -0.5632 0.4888 0.4888 0.5645 0.5645 0.7428 0.7428 0.8357 0.8357 0.8644 0.8644 0.9469 0.9469 1.1743 1.1743 1.2350 1.2350 1.3741 1.3741 1.4480 1.4480 1.6149 1.6149 1.6825 1.6825 1.8171 1.8171 2.0396 2.0396 2.0821 2.0821 2.1428 2.1428 2.2385 2.2385 2.3944 2.3944 2.5253 2.5253 2.5334 2.5334 2.6030 2.6030 2.6274 2.6274 2.6720 2.6720 2.9240 2.9240 2.9298 2.9298 3.0508 3.0508 3.1449 3.1449 3.1644 3.1644 3.2415 3.2415 3.2914 3.2914 3.4870 3.4870 3.6825 3.6825 5.0126 5.0126 5.0666 5.0666 5.1729 5.1729 5.1904 5.1904 5.2298 5.2298 5.3309 5.3309 5.3728 5.3728 5.4614 5.4614 5.5173 5.5173 5.6498 5.6498 5.6810 5.6810 5.6978 5.6978 5.8384 5.8384 6.0336 6.0336 6.1129 6.1129 6.2829 6.2829 6.5016 6.5016 6.5297 6.5297 6.8883 6.8883 7.0767 7.0767 8.9987 8.9987 10.3436 10.3436 10.6576 10.6576 10.7845 10.7845 12.1673 12.1673 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 0.9994 0.9994 0.0923 0.0923 0.0102 0.0102 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3225-0.5057 ( 10876 PWs) bands (ev): -15.7689 -15.7689 -15.6657 -15.6657 -15.5248 -15.5248 -15.4378 -15.4378 -13.8342 -13.8342 -13.7768 -13.7768 -13.4831 -13.4831 -13.4494 -13.4494 -13.4404 -13.4404 -13.3997 -13.3997 -13.3544 -13.3544 -13.3241 -13.3241 -13.2802 -13.2802 -13.2061 -13.2061 -13.1812 -13.1812 -13.1410 -13.1410 -4.8186 -4.8186 -4.7388 -4.7388 -4.3687 -4.3687 -4.2706 -4.2706 -2.0799 -2.0799 -1.9039 -1.9039 -1.6628 -1.6628 -1.2885 -1.2885 -1.2562 -1.2562 -1.1418 -1.1418 -1.1268 -1.1268 -1.0411 -1.0411 -1.0187 -1.0187 -0.9289 -0.9289 -0.7854 -0.7854 -0.4374 -0.4374 0.4341 0.4341 0.5167 0.5167 0.5742 0.5742 0.7701 0.7701 0.9633 0.9633 1.1097 1.1097 1.1738 1.1738 1.2821 1.2821 1.3816 1.3816 1.4232 1.4232 1.5857 1.5857 1.7453 1.7453 1.7687 1.7687 1.8293 1.8293 1.8924 1.8924 2.0645 2.0645 2.3936 2.3936 2.4011 2.4011 2.4493 2.4493 2.5172 2.5172 2.6326 2.6326 2.7654 2.7654 2.8173 2.8173 2.9256 2.9256 2.9726 2.9726 3.0452 3.0452 3.1208 3.1208 3.2424 3.2424 3.3269 3.3269 3.3357 3.3357 3.4787 3.4787 3.5213 3.5213 5.0387 5.0387 5.0860 5.0860 5.1887 5.1887 5.2385 5.2385 5.2833 5.2833 5.3599 5.3599 5.3995 5.3995 5.4343 5.4343 5.5024 5.5024 5.5866 5.5866 5.6501 5.6501 5.6795 5.6795 5.8677 5.8677 5.9658 5.9658 5.9886 5.9886 6.1751 6.1751 6.5070 6.5070 6.6244 6.6244 6.8536 6.8536 7.2073 7.2073 9.5955 9.5955 9.8009 9.8009 10.4869 10.4869 10.8688 10.8688 12.2234 12.2237 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 0.9998 0.9998 0.9137 0.9137 0.0906 0.0906 0.0114 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6449-0.2756 ( 10895 PWs) bands (ev): -15.7388 -15.7388 -15.6064 -15.6064 -15.4750 -15.4750 -15.4089 -15.4089 -13.8485 -13.8485 -13.7073 -13.7073 -13.5464 -13.5464 -13.4992 -13.4992 -13.4655 -13.4655 -13.4410 -13.4410 -13.4214 -13.4214 -13.4062 -13.4062 -13.3059 -13.3059 -13.2895 -13.2895 -13.1375 -13.1375 -13.0980 -13.0980 -4.7012 -4.7012 -4.6902 -4.6902 -4.3405 -4.3405 -4.1739 -4.1739 -2.0788 -2.0788 -1.9551 -1.9551 -1.7522 -1.7522 -1.3495 -1.3495 -1.1867 -1.1867 -1.0477 -1.0477 -1.0263 -1.0263 -1.0135 -1.0135 -0.9854 -0.9854 -0.9251 -0.9251 -0.7818 -0.7818 -0.4171 -0.4171 0.1492 0.1492 0.5638 0.5638 0.6496 0.6496 0.9201 0.9201 0.9553 0.9553 1.0987 1.0987 1.1102 1.1102 1.3125 1.3125 1.4168 1.4168 1.4675 1.4675 1.5665 1.5665 1.6756 1.6756 1.7711 1.7711 1.8824 1.8824 2.0411 2.0411 2.1052 2.1052 2.1982 2.1982 2.4305 2.4305 2.5101 2.5101 2.5236 2.5236 2.6133 2.6133 2.7088 2.7088 2.8037 2.8037 2.8535 2.8535 2.9083 2.9083 3.0133 3.0133 3.0196 3.0196 3.1451 3.1451 3.1588 3.1588 3.1937 3.1937 3.4141 3.4141 3.8142 3.8142 4.9924 4.9924 5.0919 5.0919 5.1158 5.1158 5.2525 5.2525 5.3071 5.3071 5.3719 5.3719 5.4412 5.4412 5.4516 5.4516 5.5030 5.5030 5.6092 5.6092 5.6358 5.6358 5.6871 5.6871 5.8663 5.8663 5.9453 5.9453 5.9847 5.9847 6.1526 6.1526 6.4343 6.4343 6.8022 6.8022 6.9784 6.9784 7.1650 7.1650 9.8095 9.8095 10.3917 10.3917 10.4409 10.4409 10.8656 10.8656 11.8678 11.8678 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 0.9998 0.9998 0.6678 0.6678 0.2223 0.2223 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6449 0.0923 ( 10874 PWs) bands (ev): -15.7178 -15.7178 -15.5508 -15.5508 -15.5177 -15.5177 -15.4605 -15.4605 -13.8516 -13.8516 -13.7133 -13.7133 -13.5478 -13.5478 -13.4815 -13.4815 -13.4612 -13.4612 -13.4386 -13.4386 -13.3766 -13.3766 -13.3696 -13.3696 -13.3070 -13.3070 -13.2437 -13.2437 -13.2246 -13.2246 -13.1289 -13.1289 -4.7850 -4.7850 -4.6783 -4.6783 -4.2864 -4.2864 -4.2161 -4.2161 -2.1582 -2.1582 -2.0393 -2.0393 -1.4175 -1.4175 -1.3253 -1.3253 -1.2389 -1.2389 -1.1014 -1.1014 -1.0579 -1.0579 -1.0090 -1.0090 -0.9433 -0.9433 -0.8810 -0.8810 -0.8409 -0.8409 -0.6128 -0.6128 0.4185 0.4185 0.5865 0.5865 0.7544 0.7544 0.8802 0.8802 0.9288 0.9288 1.0204 1.0204 1.1405 1.1405 1.2264 1.2264 1.4195 1.4195 1.4779 1.4779 1.5024 1.5024 1.7956 1.7956 1.8861 1.8861 1.9862 1.9862 2.1188 2.1188 2.2312 2.2312 2.3847 2.3847 2.4312 2.4312 2.4608 2.4608 2.4803 2.4803 2.5140 2.5140 2.5627 2.5627 2.6237 2.6237 2.8062 2.8062 2.9645 2.9645 2.9715 2.9715 3.0042 3.0042 3.0702 3.0702 3.1162 3.1162 3.2025 3.2025 3.4664 3.4664 3.7090 3.7090 4.9891 4.9891 5.0193 5.0193 5.1152 5.1152 5.2125 5.2125 5.2343 5.2343 5.2945 5.2945 5.3908 5.3908 5.4872 5.4872 5.5652 5.5652 5.6109 5.6109 5.6747 5.6747 5.7101 5.7101 5.9138 5.9138 6.0059 6.0059 6.0922 6.0922 6.1298 6.1298 6.5061 6.5061 6.7099 6.7099 6.9111 6.9111 7.0053 7.0053 9.7140 9.7140 10.4650 10.4650 10.7165 10.7165 10.8127 10.8127 11.9742 11.9742 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 0.9999 0.9999 0.9808 0.9808 0.6397 0.6397 0.0160 0.0160 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6449-0.6435 ( 10882 PWs) bands (ev): -15.6466 -15.6466 -15.5913 -15.5913 -15.5645 -15.5645 -15.4511 -15.4511 -13.7901 -13.7901 -13.7826 -13.7826 -13.5252 -13.5252 -13.5093 -13.5093 -13.4409 -13.4409 -13.4281 -13.4281 -13.4042 -13.4042 -13.3823 -13.3823 -13.3031 -13.3031 -13.2384 -13.2384 -13.1838 -13.1838 -13.1484 -13.1484 -4.7699 -4.7699 -4.6780 -4.6780 -4.3112 -4.3112 -4.2115 -4.2115 -2.1401 -2.1401 -2.0041 -2.0041 -1.5983 -1.5983 -1.2625 -1.2625 -1.2103 -1.2103 -1.1542 -1.1542 -1.0451 -1.0451 -0.9335 -0.9335 -0.8964 -0.8964 -0.8769 -0.8769 -0.8642 -0.8642 -0.5583 -0.5583 0.3474 0.3474 0.5806 0.5806 0.6630 0.6630 0.8573 0.8573 0.8847 0.8847 1.1298 1.1298 1.2010 1.2010 1.2228 1.2228 1.4173 1.4173 1.5215 1.5215 1.5314 1.5314 1.6898 1.6898 1.8243 1.8243 2.0253 2.0253 2.0900 2.0900 2.1014 2.1014 2.2903 2.2903 2.3500 2.3500 2.5311 2.5311 2.5724 2.5724 2.6319 2.6319 2.6531 2.6531 2.7562 2.7562 2.7886 2.7886 2.9005 2.9005 2.9203 2.9203 3.0228 3.0228 3.1177 3.1177 3.1568 3.1568 3.1830 3.1830 3.4571 3.4571 3.6380 3.6380 4.9935 4.9935 5.0339 5.0339 5.0876 5.0876 5.1891 5.1891 5.2654 5.2654 5.3514 5.3514 5.3823 5.3823 5.4450 5.4450 5.5080 5.5080 5.6150 5.6150 5.6670 5.6670 5.7419 5.7419 5.8490 5.8490 6.0367 6.0367 6.1025 6.1025 6.2379 6.2379 6.4140 6.4140 6.7278 6.7278 6.8438 6.8438 7.1093 7.1093 10.1113 10.1113 10.2862 10.2862 10.4319 10.4319 10.8782 10.8782 12.0226 12.0226 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 0.9997 0.9997 0.5671 0.5671 0.0280 0.0280 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 10895 PWs) bands (ev): -15.8736 -15.8736 -15.7017 -15.7017 -15.4899 -15.4899 -15.4108 -15.4108 -13.8096 -13.8096 -13.6263 -13.6263 -13.5586 -13.5586 -13.5025 -13.5025 -13.4560 -13.4560 -13.3894 -13.3894 -13.3272 -13.3272 -13.3110 -13.3110 -13.2640 -13.2640 -13.2222 -13.2222 -13.1583 -13.1583 -13.1021 -13.1021 -4.8591 -4.8591 -4.7060 -4.7060 -4.3881 -4.3881 -4.3091 -4.3091 -1.8840 -1.8840 -1.8205 -1.8205 -1.6680 -1.6680 -1.4894 -1.4894 -1.3233 -1.3233 -1.2470 -1.2470 -1.1698 -1.1698 -1.1316 -1.1316 -1.0101 -1.0101 -0.9876 -0.9876 -0.7832 -0.7832 -0.4866 -0.4866 0.3394 0.3394 0.4115 0.4115 0.6538 0.6538 0.8834 0.8834 0.8865 0.8865 0.9153 0.9153 1.1328 1.1328 1.2288 1.2288 1.4499 1.4499 1.4848 1.4848 1.6697 1.6697 1.8123 1.8123 1.9693 1.9693 2.0445 2.0445 2.0638 2.0638 2.1589 2.1589 2.1834 2.1834 2.4250 2.4250 2.4324 2.4324 2.5167 2.5167 2.6504 2.6504 2.6849 2.6849 2.8495 2.8495 2.8670 2.8670 2.9523 2.9523 3.1290 3.1290 3.1418 3.1418 3.2033 3.2033 3.2376 3.2376 3.2893 3.2893 3.5658 3.5658 3.6151 3.6151 5.0864 5.0864 5.1726 5.1726 5.2162 5.2162 5.2411 5.2411 5.2621 5.2621 5.2958 5.2958 5.4022 5.4022 5.4133 5.4133 5.5350 5.5350 5.5657 5.5657 5.6532 5.6532 5.6856 5.6856 5.8027 5.8027 5.8706 5.8706 6.1917 6.1917 6.2620 6.2620 6.5031 6.5031 6.5356 6.5356 7.0479 7.0479 7.1769 7.1769 8.8293 8.8293 9.8205 9.8205 10.4818 10.4818 10.7638 10.7638 12.2747 12.2747 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 0.9979 0.9979 0.9801 0.9801 0.0735 0.0735 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3679 ( 10886 PWs) bands (ev): -15.7931 -15.7931 -15.6511 -15.6511 -15.5848 -15.5848 -15.4858 -15.4858 -13.7716 -13.7716 -13.6744 -13.6744 -13.5064 -13.5064 -13.4641 -13.4641 -13.4444 -13.4444 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5.8517 5.8517 5.9869 5.9869 6.0995 6.0995 6.1315 6.1315 6.5358 6.5358 6.5856 6.5856 6.9809 6.9809 7.0691 7.0691 9.2986 9.2986 10.0896 10.0896 10.1093 10.1093 10.5528 10.5528 12.3888 12.3888 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 0.9982 0.9982 0.7393 0.7393 0.2282 0.2282 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3225-0.1378 ( 10908 PWs) bands (ev): -15.8214 -15.8214 -15.6779 -15.6779 -15.4766 -15.4766 -15.4067 -15.4067 -13.8282 -13.8282 -13.6655 -13.6655 -13.5599 -13.5599 -13.4800 -13.4800 -13.4571 -13.4571 -13.4209 -13.4209 -13.3785 -13.3785 -13.3444 -13.3444 -13.2715 -13.2715 -13.2335 -13.2335 -13.1485 -13.1485 -13.1054 -13.1054 -4.7879 -4.7879 -4.6727 -4.6727 -4.3978 -4.3978 -4.2929 -4.2929 -1.9596 -1.9596 -1.8995 -1.8995 -1.6402 -1.6402 -1.4759 -1.4759 -1.2679 -1.2679 -1.2330 -1.2330 -1.1273 -1.1273 -1.0769 -1.0769 -0.9763 -0.9763 -0.9077 -0.9077 -0.7241 -0.7241 -0.4003 -0.4003 0.2732 0.2732 0.4162 0.4162 0.6964 0.6964 0.8878 0.8878 0.9112 0.9112 0.9636 0.9636 1.0929 1.0929 1.1798 1.1798 1.3830 1.3830 1.4671 1.4671 1.5994 1.5994 1.7023 1.7023 1.8337 1.8337 2.0044 2.0044 2.0435 2.0435 2.2240 2.2240 2.2905 2.2905 2.3029 2.3029 2.5601 2.5601 2.5736 2.5736 2.6798 2.6798 2.7995 2.7995 2.8058 2.8058 2.8952 2.8952 2.9494 2.9494 3.0139 3.0139 3.0456 3.0456 3.1721 3.1721 3.2220 3.2220 3.2779 3.2779 3.5052 3.5052 3.6468 3.6468 5.0421 5.0421 5.1149 5.1149 5.2133 5.2133 5.2425 5.2425 5.3092 5.3092 5.3470 5.3470 5.3955 5.3955 5.4379 5.4379 5.5568 5.5568 5.5780 5.5780 5.6092 5.6092 5.6370 5.6370 5.8554 5.8554 5.9460 5.9460 6.0567 6.0567 6.1197 6.1197 6.5609 6.5609 6.6353 6.6353 7.0329 7.0329 7.1372 7.1372 9.2348 9.2348 9.9935 9.9935 10.4831 10.4831 10.7509 10.7509 12.2526 12.2526 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 0.9896 0.9896 0.9521 0.9521 0.6675 0.6675 0.2067 0.2067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3225 0.2301 ( 10885 PWs) bands (ev): -15.7791 -15.7791 -15.6424 -15.6424 -15.5314 -15.5314 -15.4543 -15.4543 -13.8166 -13.8166 -13.6823 -13.6823 -13.5441 -13.5441 -13.4904 -13.4904 -13.4446 -13.4446 -13.3941 -13.3941 -13.3505 -13.3505 -13.3242 -13.3242 -13.2558 -13.2558 -13.2255 -13.2255 -13.1946 -13.1946 -13.1397 -13.1397 -4.8198 -4.8198 -4.6676 -4.6676 -4.4089 -4.4089 -4.3291 -4.3291 -2.0287 -2.0287 -1.8809 -1.8809 -1.4044 -1.4044 -1.3556 -1.3556 -1.3126 -1.3126 -1.2305 -1.2305 -1.1594 -1.1594 -1.0958 -1.0958 -1.0587 -1.0587 -0.8881 -0.8881 -0.7974 -0.7974 -0.6233 -0.6233 0.4822 0.4822 0.5584 0.5584 0.7336 0.7336 0.7529 0.7529 0.8967 0.8967 1.0078 1.0078 1.1279 1.1279 1.2047 1.2047 1.4519 1.4519 1.4952 1.4952 1.6235 1.6235 1.7687 1.7687 1.8779 1.8779 2.0391 2.0391 2.0990 2.0990 2.2073 2.2073 2.2565 2.2565 2.3907 2.3907 2.4820 2.4820 2.5728 2.5728 2.6046 2.6046 2.7212 2.7212 2.7517 2.7517 2.7765 2.7765 2.9474 2.9474 3.0502 3.0502 3.0915 3.0915 3.1483 3.1483 3.1714 3.1714 3.2379 3.2379 3.4596 3.4596 3.6053 3.6053 5.0461 5.0461 5.0784 5.0784 5.1545 5.1545 5.1816 5.1816 5.2948 5.2948 5.3409 5.3409 5.3733 5.3733 5.4067 5.4067 5.5637 5.5637 5.6157 5.6157 5.6485 5.6485 5.6922 5.6922 5.8235 5.8235 5.9112 5.9112 6.1987 6.1987 6.2514 6.2514 6.5624 6.5624 6.5695 6.5695 6.8986 6.8986 7.0235 7.0235 9.4155 9.4155 10.2127 10.2127 10.4209 10.4209 10.6387 10.6387 12.3400 12.3400 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 0.9827 0.9827 0.5546 0.5546 0.1009 0.1009 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3225-0.5057 ( 10884 PWs) bands (ev): -15.7243 -15.7243 -15.6329 -15.6329 -15.5763 -15.5763 -15.4855 -15.4855 -13.7991 -13.7991 -13.7175 -13.7175 -13.5035 -13.5035 -13.4908 -13.4908 -13.4330 -13.4330 -13.4036 -13.4036 -13.3488 -13.3488 -13.3300 -13.3300 -13.2747 -13.2747 -13.2208 -13.2208 -13.1722 -13.1722 -13.1552 -13.1552 -4.7786 -4.7786 -4.7079 -4.7079 -4.4214 -4.4214 -4.3176 -4.3176 -1.9812 -1.9812 -1.8682 -1.8682 -1.5958 -1.5958 -1.4062 -1.4062 -1.2832 -1.2832 -1.1725 -1.1725 -1.1212 -1.1212 -1.0496 -1.0496 -1.0205 -1.0205 -0.9535 -0.9535 -0.7429 -0.7429 -0.5192 -0.5192 0.4238 0.4238 0.4906 0.4906 0.7104 0.7104 0.7990 0.7990 0.8890 0.8890 1.0280 1.0280 1.1242 1.1242 1.2364 1.2364 1.3455 1.3455 1.4599 1.4599 1.4984 1.4984 1.6125 1.6125 1.9866 1.9866 2.0480 2.0480 2.0927 2.0927 2.1236 2.1236 2.3559 2.3559 2.4954 2.4954 2.5100 2.5100 2.6200 2.6200 2.6446 2.6446 2.7129 2.7129 2.7825 2.7825 2.8384 2.8384 2.9043 2.9043 2.9976 2.9976 3.0664 3.0664 3.1652 3.1652 3.2591 3.2591 3.3154 3.3154 3.4123 3.4123 3.5171 3.5171 5.0411 5.0411 5.0561 5.0561 5.1873 5.1873 5.2240 5.2240 5.3052 5.3052 5.3640 5.3640 5.3772 5.3772 5.4146 5.4146 5.5354 5.5354 5.5784 5.5784 5.6314 5.6314 5.6818 5.6818 5.9253 5.9253 5.9639 5.9639 6.0503 6.0503 6.1630 6.1630 6.5440 6.5440 6.6168 6.6168 6.9156 6.9156 7.1051 7.1051 9.8002 9.8002 10.0320 10.0320 10.2473 10.2473 10.5731 10.5731 12.3345 12.3345 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 0.9978 0.9978 0.9509 0.9509 0.2818 0.2818 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6449-0.2756 ( 10880 PWs) bands (ev): -15.7164 -15.7164 -15.6544 -15.6544 -15.4419 -15.4419 -15.4077 -15.4077 -13.8591 -13.8591 -13.7863 -13.7863 -13.5436 -13.5436 -13.4920 -13.4920 -13.4539 -13.4539 -13.4376 -13.4376 -13.4016 -13.4016 -13.3771 -13.3771 -13.3002 -13.3002 -13.2707 -13.2707 -13.1326 -13.1326 -13.1167 -13.1167 -4.6606 -4.6606 -4.6190 -4.6190 -4.4010 -4.4010 -4.3077 -4.3077 -2.0451 -2.0451 -1.9306 -1.9306 -1.6944 -1.6944 -1.5090 -1.5090 -1.1712 -1.1712 -1.1540 -1.1540 -1.0508 -1.0508 -1.0064 -1.0064 -0.8621 -0.8621 -0.7704 -0.7704 -0.6345 -0.6345 -0.3362 -0.3362 0.1750 0.1750 0.3982 0.3982 0.7864 0.7864 0.8515 0.8515 0.9285 0.9285 0.9924 0.9924 1.1183 1.1183 1.1581 1.1581 1.2342 1.2342 1.3207 1.3207 1.6544 1.6544 1.7814 1.7814 1.8613 1.8613 2.0101 2.0101 2.0309 2.0309 2.1014 2.1014 2.2523 2.2523 2.3908 2.3908 2.4073 2.4073 2.4755 2.4755 2.6279 2.6279 2.6990 2.6990 2.8187 2.8187 2.8777 2.8777 2.9604 2.9604 3.0127 3.0127 3.0738 3.0738 3.1116 3.1116 3.1479 3.1479 3.2763 3.2763 3.4678 3.4678 3.6978 3.6978 5.0224 5.0224 5.0684 5.0684 5.1226 5.1226 5.2058 5.2058 5.2619 5.2619 5.3293 5.3293 5.3945 5.3945 5.4746 5.4746 5.5637 5.5637 5.5895 5.5895 5.6491 5.6491 5.6756 5.6756 5.8793 5.8793 5.9188 5.9188 6.1316 6.1316 6.1905 6.1905 6.4711 6.4711 6.7104 6.7104 7.0172 7.0172 7.1115 7.1115 9.9344 9.9344 10.1957 10.1957 10.5669 10.5669 10.7500 10.7500 12.1712 12.1712 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 0.9828 0.9828 0.8956 0.8956 0.0965 0.0965 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6449 0.0923 ( 10884 PWs) bands (ev): -15.6915 -15.6915 -15.6206 -15.6206 -15.4765 -15.4765 -15.4523 -15.4523 -13.8546 -13.8546 -13.7796 -13.7796 -13.5306 -13.5306 -13.4839 -13.4839 -13.4323 -13.4323 -13.4231 -13.4231 -13.4079 -13.4079 -13.3660 -13.3660 -13.2770 -13.2770 -13.2460 -13.2460 -13.1947 -13.1947 -13.1509 -13.1509 -4.6958 -4.6958 -4.6100 -4.6100 -4.4069 -4.4069 -4.3451 -4.3451 -2.0787 -2.0787 -2.0076 -2.0076 -1.4276 -1.4276 -1.3591 -1.3591 -1.2650 -1.2650 -1.1796 -1.1796 -1.0682 -1.0682 -1.0469 -1.0469 -0.9234 -0.9234 -0.7958 -0.7958 -0.6692 -0.6692 -0.5401 -0.5401 0.4514 0.4514 0.5745 0.5745 0.7906 0.7906 0.8099 0.8099 0.8833 0.8833 0.9757 0.9757 1.0907 1.0907 1.1998 1.1998 1.3712 1.3712 1.4543 1.4543 1.5649 1.5649 1.7449 1.7449 1.9570 1.9570 1.9689 1.9689 2.0886 2.0886 2.2061 2.2061 2.2536 2.2536 2.3811 2.3811 2.4501 2.4501 2.5387 2.5387 2.5692 2.5692 2.6545 2.6545 2.6743 2.6743 2.7353 2.7353 2.9537 2.9537 2.9625 2.9625 3.0355 3.0355 3.0956 3.0956 3.1464 3.1464 3.1987 3.1987 3.5194 3.5194 3.6252 3.6252 5.0088 5.0088 5.0392 5.0392 5.1543 5.1543 5.1799 5.1799 5.2770 5.2770 5.3377 5.3377 5.3956 5.3956 5.4597 5.4597 5.5485 5.5485 5.6103 5.6103 5.6425 5.6425 5.6852 5.6852 5.9052 5.9052 5.9524 5.9524 6.0963 6.0963 6.1458 6.1458 6.5643 6.5643 6.6702 6.6702 6.9263 6.9263 6.9722 6.9722 9.9574 9.9574 10.3784 10.3784 10.6097 10.6097 10.7493 10.7493 12.2496 12.2496 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 0.9943 0.9943 0.6499 0.6499 0.1485 0.1485 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6449-0.6435 ( 10888 PWs) bands (ev): -15.6517 -15.6517 -15.6178 -15.6178 -15.5178 -15.5178 -15.4586 -15.4586 -13.8445 -13.8445 -13.8071 -13.8071 -13.5243 -13.5243 -13.4983 -13.4983 -13.4260 -13.4260 -13.3999 -13.3999 -13.3791 -13.3791 -13.3673 -13.3673 -13.3056 -13.3056 -13.2481 -13.2481 -13.1788 -13.1788 -13.1612 -13.1612 -4.6975 -4.6975 -4.6098 -4.6098 -4.4298 -4.4298 -4.3225 -4.3225 -2.0605 -2.0605 -1.9816 -1.9816 -1.5465 -1.5465 -1.3940 -1.3940 -1.1976 -1.1976 -1.1683 -1.1683 -1.0763 -1.0763 -1.0172 -1.0172 -0.8715 -0.8715 -0.8389 -0.8389 -0.6412 -0.6412 -0.4884 -0.4884 0.3892 0.3892 0.5414 0.5414 0.7382 0.7382 0.8058 0.8058 0.8674 0.8674 1.0407 1.0407 1.0912 1.0912 1.2250 1.2250 1.2966 1.2966 1.4164 1.4164 1.5702 1.5702 1.7354 1.7354 1.8565 1.8565 2.0377 2.0377 2.1904 2.1904 2.2020 2.2020 2.2742 2.2742 2.4114 2.4114 2.4324 2.4324 2.5017 2.5017 2.5752 2.5752 2.6383 2.6383 2.6994 2.6994 2.7995 2.7995 2.9006 2.9006 3.0060 3.0060 3.0559 3.0559 3.1152 3.1152 3.1645 3.1645 3.2238 3.2238 3.4658 3.4658 3.5690 3.5690 5.0104 5.0104 5.0386 5.0386 5.1309 5.1309 5.1576 5.1576 5.2951 5.2951 5.3382 5.3382 5.3815 5.3815 5.4178 5.4178 5.5356 5.5356 5.6183 5.6183 5.6547 5.6547 5.7149 5.7149 5.8888 5.8888 5.9532 5.9532 6.1669 6.1669 6.2217 6.2217 6.4826 6.4826 6.6598 6.6598 6.9080 6.9080 7.0398 7.0398 10.2051 10.2051 10.3023 10.3023 10.4881 10.4881 10.7067 10.7067 12.2406 12.2406 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 0.9978 0.9978 0.5080 0.5080 0.0663 0.0663 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6187 ev ! total energy = -844.33003113 Ry Harris-Foulkes estimate = -844.33003113 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -257.05411549 Ry hartree contribution = 231.37898782 Ry xc contribution = -288.04829925 Ry ewald contribution = -530.60477063 Ry smearing contrib. (-TS) = -0.00183358 Ry convergence has been achieved in 18 iterations Writing output data file FeAsO4.save init_run : 12.81s CPU 7.81s WALL ( 1 calls) electrons : 451.94s CPU 311.35s WALL ( 1 calls) Called by init_run: wfcinit : 10.78s CPU 6.31s WALL ( 1 calls) potinit : 0.32s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 363.76s CPU 264.44s WALL ( 18 calls) sum_band : 79.50s CPU 41.88s WALL ( 18 calls) v_of_rho : 0.53s CPU 0.29s WALL ( 19 calls) v_h : 0.02s CPU 0.02s WALL ( 19 calls) v_xc : 0.51s CPU 0.27s WALL ( 19 calls) newd : 7.64s CPU 4.44s WALL ( 19 calls) mix_rho : 0.46s CPU 0.25s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.53s CPU 0.79s WALL ( 592 calls) cegterg : 348.88s CPU 256.65s WALL ( 288 calls) Called by sum_band: sum_band:bec : 7.60s CPU 3.85s WALL ( 288 calls) addusdens : 3.91s CPU 2.62s WALL ( 18 calls) Called by *egterg: h_psi : 211.36s CPU 133.15s WALL ( 1129 calls) s_psi : 27.84s CPU 20.78s WALL ( 1129 calls) g_psi : 0.38s CPU 0.32s WALL ( 825 calls) cdiaghg : 67.52s CPU 66.11s WALL ( 1113 calls) cegterg:over : 14.03s CPU 14.02s WALL ( 825 calls) cegterg:upda : 14.55s CPU 11.70s WALL ( 825 calls) cegterg:last : 5.08s CPU 5.06s WALL ( 298 calls) cdiaghg:chol : 4.38s CPU 4.33s WALL ( 1113 calls) cdiaghg:inve : 3.26s CPU 3.23s WALL ( 1113 calls) cdiaghg:para : 6.15s CPU 6.10s WALL ( 2226 calls) Called by h_psi: h_psi:vloc : 153.28s CPU 93.19s WALL ( 1129 calls) h_psi:vnl : 56.89s CPU 39.15s WALL ( 1129 calls) add_vuspsi : 28.79s CPU 19.75s WALL ( 1129 calls) General routines calbec : 45.47s CPU 28.25s WALL ( 1417 calls) fft : 1.12s CPU 0.65s WALL ( 573 calls) ffts : 0.16s CPU 0.08s WALL ( 148 calls) fftw : 182.36s CPU 106.64s WALL ( 649292 calls) interpolate : 0.37s CPU 0.21s WALL ( 148 calls) Parallel routines fft_scatter : 77.30s CPU 49.27s WALL ( 650013 calls) PWSCF : 7m51.44s CPU 5m33.10s WALL This run was terminated on: 20:32:12 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=