Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:24:20 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 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 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 44 12 2612 1149 176 Max 76 45 13 2619 1162 180 Sum 2725 1585 451 94137 41559 6375 bravais-lattice index = 14 lattice parameter (alat) = 11.0547 a.u. unit-cell volume = 955.2688 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 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)= 11.054697 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 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 PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Fe 8.00 55.84500 Fe( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found (10 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 =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 94137 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 41559 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 308, 104) NL pseudopotentials 0.74 Mb ( 154, 316) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2619) G-vector shells 0.00 Mb ( 623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.96 Mb ( 308, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 1.00 Mb ( 316, 2, 104) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 85.99332, renormalised to 86.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 60.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.4 secs total energy = -512.83309948 Ry Harris-Foulkes estimate = -515.15557498 Ry estimated scf accuracy < 3.31648386 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 3.1 total cpu time spent up to now is 20.8 secs total energy = -510.13344803 Ry Harris-Foulkes estimate = -517.56274214 Ry estimated scf accuracy < 25.71804732 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 5.1 total cpu time spent up to now is 29.3 secs total energy = -513.69872228 Ry Harris-Foulkes estimate = -515.40679300 Ry estimated scf accuracy < 7.92707053 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 3.5 total cpu time spent up to now is 35.8 secs total energy = -514.62840294 Ry Harris-Foulkes estimate = -514.70592719 Ry estimated scf accuracy < 0.94553546 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 2.8 total cpu time spent up to now is 41.3 secs total energy = -514.68492943 Ry Harris-Foulkes estimate = -514.74102525 Ry estimated scf accuracy < 0.61535894 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-04, avg # of iterations = 2.5 total cpu time spent up to now is 46.6 secs total energy = -514.69277243 Ry Harris-Foulkes estimate = -514.70937017 Ry estimated scf accuracy < 0.14280805 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 5.9 total cpu time spent up to now is 53.9 secs total energy = -514.71100510 Ry Harris-Foulkes estimate = -514.71574049 Ry estimated scf accuracy < 0.06326814 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 1.6 total cpu time spent up to now is 58.9 secs total energy = -514.71428964 Ry Harris-Foulkes estimate = -514.71503695 Ry estimated scf accuracy < 0.00367530 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 4.1 total cpu time spent up to now is 68.8 secs total energy = -514.71624589 Ry Harris-Foulkes estimate = -514.71673020 Ry estimated scf accuracy < 0.00688912 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 1.0 total cpu time spent up to now is 73.6 secs total energy = -514.71639043 Ry Harris-Foulkes estimate = -514.71652407 Ry estimated scf accuracy < 0.00321439 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 1.0 total cpu time spent up to now is 78.4 secs total energy = -514.71643753 Ry Harris-Foulkes estimate = -514.71645131 Ry estimated scf accuracy < 0.00005836 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-08, avg # of iterations = 4.2 total cpu time spent up to now is 87.2 secs total energy = -514.71645849 Ry Harris-Foulkes estimate = -514.71646331 Ry estimated scf accuracy < 0.00019293 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-08, avg # of iterations = 1.0 total cpu time spent up to now is 92.0 secs total energy = -514.71646065 Ry Harris-Foulkes estimate = -514.71646108 Ry estimated scf accuracy < 0.00000283 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-09, avg # of iterations = 1.7 total cpu time spent up to now is 97.1 secs total energy = -514.71646080 Ry Harris-Foulkes estimate = -514.71646090 Ry estimated scf accuracy < 0.00000050 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-10, avg # of iterations = 3.9 total cpu time spent up to now is 105.6 secs total energy = -514.71646101 Ry Harris-Foulkes estimate = -514.71646108 Ry estimated scf accuracy < 0.00000057 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-10, avg # of iterations = 1.0 total cpu time spent up to now is 110.4 secs total energy = -514.71646100 Ry Harris-Foulkes estimate = -514.71646102 Ry estimated scf accuracy < 0.00000009 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 3.2 total cpu time spent up to now is 117.2 secs total energy = -514.71646102 Ry Harris-Foulkes estimate = -514.71646103 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-11, avg # of iterations = 1.1 total cpu time spent up to now is 122.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5065 PWs) bands (ev): -11.2676 -11.2676 -10.0302 -10.0302 -9.8050 -9.8050 -9.8050 -9.8050 -9.8049 -9.8049 -9.7856 -9.7856 -9.7849 -9.7849 -9.7849 -9.7849 0.3031 0.3031 1.4273 1.4273 1.6624 1.6624 1.6624 1.6624 1.6643 1.6643 2.9428 2.9428 2.9428 2.9428 4.0960 4.0960 4.0960 4.0960 4.2091 4.2091 4.2198 4.2198 4.2198 4.2198 4.3379 4.3379 4.3379 4.3379 4.3550 4.3550 4.5590 4.5590 4.5636 4.5636 4.5636 4.5636 5.4414 5.4414 5.4692 5.4692 5.4692 5.4692 6.2251 6.2251 6.2659 6.2659 6.2660 6.2660 8.1825 8.1825 8.1825 8.1825 8.3576 8.3576 8.9477 8.9477 8.9477 8.9477 9.0115 9.0115 9.5089 9.5089 9.5089 9.5089 9.5360 9.5360 9.6053 9.6053 9.6712 9.6712 9.6713 9.6713 11.0712 11.0712 11.3115 11.3115 11.3115 11.3115 11.3304 11.3304 11.3529 11.3529 11.3529 11.3529 11.4837 11.4837 11.4838 11.4838 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 0.9998 0.9998 0.9998 0.9998 0.9987 0.9987 0.8195 0.8195 0.0345 0.0345 0.0345 0.0345 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 5168 PWs) bands (ev): -11.1610 -11.1610 -10.0882 -10.0882 -9.9034 -9.9034 -9.8272 -9.8272 -9.8251 -9.8251 -9.7833 -9.7833 -9.7679 -9.7679 -9.7663 -9.7663 0.5501 0.5501 1.4836 1.4836 1.8524 1.8524 1.8538 1.8538 1.9813 1.9813 2.9442 2.9442 2.9449 2.9449 3.8687 3.8687 3.9030 3.9030 3.9037 3.9037 4.1389 4.1389 4.2339 4.2339 4.2341 4.2341 4.3502 4.3502 4.3536 4.3536 4.4747 4.4747 4.5834 4.5834 4.5927 4.5927 5.2849 5.2849 5.3068 5.3068 5.5811 5.5811 5.6123 5.6123 6.1488 6.1488 6.1746 6.1746 8.3715 8.3715 8.3749 8.3749 8.5524 8.5524 9.0007 9.0007 9.0071 9.0071 9.0672 9.0672 9.4725 9.4725 9.4911 9.4911 9.5197 9.5197 9.5691 9.5691 9.6245 9.6245 9.6535 9.6535 11.1404 11.1404 11.2232 11.2232 11.2369 11.2369 11.2556 11.2556 11.2606 11.2606 11.3861 11.3861 11.4021 11.4021 11.4277 11.4277 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 0.9996 0.9996 0.9849 0.9849 0.5260 0.5260 0.1166 0.1166 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 5219 PWs) bands (ev): -10.8850 -10.8850 -10.3896 -10.3896 -9.9044 -9.9044 -9.8468 -9.8468 -9.8435 -9.8435 -9.8332 -9.8332 -9.7545 -9.7545 -9.7516 -9.7516 1.1119 1.1119 1.6113 1.6113 2.3428 2.3428 2.3444 2.3444 2.5658 2.5658 2.8542 2.8542 2.8551 2.8551 3.3416 3.3416 3.5306 3.5306 3.5345 3.5345 3.8475 3.8475 4.2401 4.2401 4.2404 4.2404 4.3112 4.3112 4.3146 4.3146 4.3638 4.3638 4.4197 4.4197 4.5210 4.5210 4.5256 4.5256 5.2309 5.2309 5.2512 5.2512 5.7491 5.7491 5.9970 5.9970 6.0211 6.0211 8.6321 8.6321 8.6409 8.6409 8.8628 8.8628 9.0630 9.0630 9.1453 9.1453 9.1775 9.1775 9.3448 9.3448 9.3742 9.3742 9.4344 9.4344 9.5194 9.5194 9.5980 9.5980 9.6384 9.6384 10.9322 10.9322 11.0623 11.0623 11.0721 11.0721 11.0808 11.0808 11.0845 11.0845 11.3090 11.3090 11.3237 11.3237 11.3294 11.3294 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 0.9996 0.9996 0.8862 0.8862 0.2859 0.2859 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 5168 PWs) bands (ev): -11.1610 -11.1610 -10.0882 -10.0882 -9.9035 -9.9035 -9.8271 -9.8271 -9.8251 -9.8251 -9.7834 -9.7834 -9.7679 -9.7679 -9.7663 -9.7663 0.5501 0.5501 1.4836 1.4836 1.8524 1.8524 1.8538 1.8538 1.9813 1.9813 2.9442 2.9442 2.9449 2.9449 3.8687 3.8687 3.9030 3.9030 3.9037 3.9037 4.1388 4.1388 4.2339 4.2339 4.2341 4.2341 4.3502 4.3502 4.3536 4.3536 4.4747 4.4747 4.5834 4.5834 4.5927 4.5927 5.2849 5.2849 5.3068 5.3068 5.5812 5.5812 5.6123 5.6123 6.1488 6.1488 6.1746 6.1746 8.3715 8.3715 8.3749 8.3749 8.5524 8.5524 9.0007 9.0007 9.0071 9.0071 9.0672 9.0672 9.4725 9.4725 9.4911 9.4911 9.5197 9.5197 9.5691 9.5691 9.6245 9.6245 9.6535 9.6535 11.1404 11.1404 11.2232 11.2232 11.2369 11.2369 11.2556 11.2556 11.2606 11.2606 11.3861 11.3861 11.4021 11.4021 11.4277 11.4277 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 0.9996 0.9996 0.9849 0.9849 0.5260 0.5260 0.1165 0.1165 0.0000 0.0000 0.0000 0.0000 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 0.1633 ( 5185 PWs) bands (ev): -11.1261 -11.1261 -10.0657 -10.0657 -9.8963 -9.8963 -9.8661 -9.8661 -9.8657 -9.8657 -9.8606 -9.8606 -9.7304 -9.7304 -9.7297 -9.7297 0.6310 0.6310 1.5020 1.5020 1.9350 1.9350 1.9789 1.9789 1.9807 1.9807 2.8842 2.8842 3.0801 3.0801 3.6397 3.6397 3.9399 3.9399 3.9407 3.9407 4.1137 4.1137 4.2359 4.2359 4.2394 4.2394 4.2553 4.2553 4.2629 4.2629 4.5606 4.5606 4.6114 4.6114 4.6176 4.6176 5.0948 5.0948 5.4266 5.4266 5.4428 5.4428 5.6071 5.6071 6.0344 6.0344 6.0593 6.0593 8.3544 8.3544 8.4859 8.4859 8.6333 8.6333 8.9219 8.9219 9.0857 9.0857 9.1293 9.1293 9.4670 9.4670 9.4960 9.4960 9.5261 9.5261 9.5461 9.5461 9.6358 9.6358 9.6508 9.6508 10.8940 10.8940 10.9134 10.9134 11.1704 11.1704 11.1799 11.1799 11.3448 11.3448 11.3567 11.3567 11.3630 11.3630 11.4414 11.4414 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 0.9999 0.9999 0.9993 0.9993 0.9972 0.9972 0.3257 0.3257 0.1382 0.1382 0.0000 0.0000 0.0000 0.0000 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 0.4082 ( 5202 PWs) bands (ev): -10.9036 -10.9036 -10.2453 -10.2453 -10.0096 -10.0096 -9.9494 -9.9494 -9.8864 -9.8864 -9.7803 -9.7803 -9.7268 -9.7268 -9.7141 -9.7141 1.1037 1.1037 1.6643 1.6643 2.1793 2.1793 2.3969 2.3969 2.5053 2.5053 2.9529 2.9529 3.0826 3.0826 3.1040 3.1040 3.5833 3.5833 3.6300 3.6300 4.0118 4.0118 4.1585 4.1585 4.1628 4.1628 4.3081 4.3081 4.3631 4.3631 4.4283 4.4283 4.4786 4.4786 4.5718 4.5718 4.6980 4.6980 4.9802 4.9802 5.4025 5.4025 5.5344 5.5344 5.7856 5.7856 5.9091 5.9091 8.5823 8.5823 8.7403 8.7403 8.8993 8.8993 8.9696 8.9696 9.1670 9.1670 9.2296 9.2296 9.3593 9.3593 9.4255 9.4255 9.5238 9.5238 9.5563 9.5563 9.6013 9.6013 9.6395 9.6395 10.6361 10.6361 10.7422 10.7422 10.9452 10.9452 10.9506 10.9506 11.2134 11.2134 11.2258 11.2258 11.3126 11.3126 11.3547 11.3547 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 0.9995 0.9995 0.9940 0.9940 0.8591 0.8591 0.2698 0.2698 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 5203 PWs) bands (ev): -10.7237 -10.7237 -10.4362 -10.4362 -10.0849 -10.0849 -9.9225 -9.9225 -9.8739 -9.8739 -9.7579 -9.7579 -9.7269 -9.7269 -9.7177 -9.7177 1.4387 1.4387 1.7053 1.7053 2.3656 2.3656 2.6196 2.6196 2.6774 2.6774 2.8174 2.8174 2.9280 2.9280 3.1100 3.1100 3.5089 3.5089 3.6121 3.6121 3.7323 3.7323 3.9757 3.9757 4.2099 4.2099 4.2731 4.2731 4.2928 4.2928 4.3323 4.3323 4.4150 4.4150 4.4732 4.4732 4.6158 4.6158 5.1607 5.1607 5.2302 5.2302 5.5924 5.5924 5.6001 5.6001 5.9116 5.9116 8.7288 8.7288 8.8302 8.8302 8.9890 8.9890 9.0687 9.0687 9.1340 9.1340 9.2210 9.2210 9.3245 9.3245 9.3821 9.3821 9.5073 9.5073 9.5420 9.5420 9.5996 9.5996 9.6361 9.6361 10.7041 10.7041 10.8583 10.8583 10.8910 10.8910 10.9173 10.9173 11.0493 11.0493 11.1023 11.1023 11.2118 11.2118 11.3028 11.3028 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 0.9998 0.9998 0.9979 0.9979 0.8737 0.8737 0.3212 0.3212 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 5192 PWs) bands (ev): -10.9955 -10.9955 -10.1744 -10.1744 -10.0392 -10.0392 -9.8796 -9.8796 -9.8351 -9.8351 -9.7866 -9.7866 -9.7610 -9.7610 -9.7154 -9.7154 0.9169 0.9169 1.5863 1.5863 2.0938 2.0938 2.2865 2.2865 2.2982 2.2982 2.8931 2.8931 3.0447 3.0447 3.2361 3.2361 3.6970 3.6970 3.6987 3.6987 4.1583 4.1583 4.1755 4.1755 4.2607 4.2607 4.2726 4.2726 4.3590 4.3590 4.4480 4.4480 4.4700 4.4700 4.6777 4.6777 4.7209 4.7209 5.2378 5.2378 5.4658 5.4658 5.5028 5.5028 5.8065 5.8065 6.0649 6.0649 8.5776 8.5776 8.6089 8.6089 8.7700 8.7700 9.0126 9.0126 9.1094 9.1094 9.1558 9.1558 9.3512 9.3512 9.4711 9.4711 9.5247 9.5247 9.5608 9.5608 9.5966 9.5966 9.6296 9.6296 10.9452 10.9452 11.0576 11.0576 11.0641 11.0641 11.1215 11.1215 11.1318 11.1318 11.1597 11.1597 11.3028 11.3028 11.3246 11.3246 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 0.9994 0.9994 0.9917 0.9917 0.8962 0.8962 0.4321 0.4321 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 5219 PWs) bands (ev): -10.8850 -10.8850 -10.3895 -10.3895 -9.9045 -9.9045 -9.8467 -9.8467 -9.8434 -9.8434 -9.8332 -9.8332 -9.7545 -9.7545 -9.7516 -9.7516 1.1119 1.1119 1.6113 1.6113 2.3428 2.3428 2.3444 2.3444 2.5658 2.5658 2.8542 2.8542 2.8551 2.8551 3.3415 3.3415 3.5306 3.5306 3.5345 3.5345 3.8475 3.8475 4.2401 4.2401 4.2404 4.2404 4.3112 4.3112 4.3146 4.3146 4.3638 4.3638 4.4198 4.4198 4.5210 4.5210 4.5256 4.5256 5.2309 5.2309 5.2512 5.2512 5.7492 5.7492 5.9970 5.9970 6.0210 6.0210 8.6321 8.6321 8.6409 8.6409 8.8628 8.8628 9.0630 9.0630 9.1453 9.1453 9.1775 9.1775 9.3448 9.3448 9.3742 9.3742 9.4343 9.4343 9.5194 9.5194 9.5980 9.5980 9.6384 9.6384 10.9322 10.9322 11.0623 11.0623 11.0721 11.0721 11.0809 11.0809 11.0845 11.0845 11.3090 11.3090 11.3237 11.3237 11.3294 11.3294 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 0.9996 0.9996 0.8862 0.8862 0.2858 0.2858 0.0000 0.0000 0.0000 0.0000 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 0.0816 ( 5202 PWs) bands (ev): -10.9036 -10.9036 -10.2453 -10.2453 -10.0097 -10.0097 -9.9494 -9.9494 -9.8864 -9.8864 -9.7802 -9.7802 -9.7268 -9.7268 -9.7141 -9.7141 1.1037 1.1037 1.6643 1.6643 2.1793 2.1793 2.3969 2.3969 2.5053 2.5053 2.9529 2.9529 3.0826 3.0826 3.1040 3.1040 3.5833 3.5833 3.6300 3.6300 4.0118 4.0118 4.1585 4.1585 4.1628 4.1628 4.3081 4.3081 4.3631 4.3631 4.4283 4.4283 4.4786 4.4786 4.5718 4.5718 4.6980 4.6980 4.9802 4.9802 5.4025 5.4025 5.5344 5.5344 5.7855 5.7855 5.9091 5.9091 8.5823 8.5823 8.7403 8.7403 8.8993 8.8993 8.9696 8.9696 9.1670 9.1670 9.2296 9.2296 9.3593 9.3593 9.4255 9.4255 9.5238 9.5238 9.5563 9.5563 9.6013 9.6013 9.6395 9.6395 10.6361 10.6361 10.7422 10.7422 10.9452 10.9452 10.9506 10.9506 11.2134 11.2134 11.2258 11.2258 11.3126 11.3126 11.3547 11.3547 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 0.9994 0.9994 0.9940 0.9940 0.8590 0.8590 0.2699 0.2699 0.0000 0.0000 0.0000 0.0000 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 0.3266 ( 5209 PWs) bands (ev): -10.7554 -10.7554 -10.3106 -10.3106 -10.0147 -10.0147 -9.9660 -9.9660 -9.9205 -9.9205 -9.9203 -9.9203 -9.6840 -9.6840 -9.6837 -9.6837 1.3834 1.3834 1.7818 1.7818 2.1793 2.1793 2.6735 2.6735 2.6757 2.6757 2.7347 2.7347 3.2510 3.2510 3.4753 3.4753 3.6007 3.6007 3.6044 3.6044 3.9473 3.9473 3.9614 3.9614 3.9755 3.9755 3.9815 3.9815 4.1863 4.1863 4.5416 4.5416 4.5711 4.5711 4.5938 4.5938 4.6592 4.6592 4.6595 4.6595 5.2684 5.2684 5.2766 5.2766 5.7732 5.7732 5.7844 5.7844 8.5713 8.5713 8.7772 8.7772 8.9787 8.9787 9.1737 9.1737 9.2808 9.2808 9.2959 9.2959 9.3135 9.3135 9.4824 9.4824 9.5617 9.5617 9.5628 9.5628 9.6422 9.6422 9.6514 9.6514 10.2018 10.2018 10.2556 10.2556 10.6318 10.6318 10.6333 10.6333 11.3186 11.3186 11.3194 11.3194 11.3332 11.3332 11.3614 11.3614 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 0.9912 0.9912 0.9905 0.9905 0.2318 0.2318 0.1333 0.1333 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 5222 PWs) bands (ev): -10.5361 -10.5361 -10.4787 -10.4787 -10.1919 -10.1919 -9.9816 -9.9816 -9.9151 -9.9151 -9.7813 -9.7813 -9.6982 -9.6982 -9.6892 -9.6892 1.7235 1.7235 1.9065 1.9065 2.0737 2.0737 2.4329 2.4329 2.8575 2.8575 3.0819 3.0819 3.1617 3.1617 3.4665 3.4665 3.4813 3.4813 3.5575 3.5575 3.5942 3.5942 3.8473 3.8473 3.9577 3.9577 4.1625 4.1625 4.2823 4.2823 4.3434 4.3434 4.4083 4.4083 4.4282 4.4282 4.8588 4.8588 4.9189 4.9189 5.0848 5.0848 5.3603 5.3603 5.4753 5.4753 5.7894 5.7894 8.7284 8.7284 8.8105 8.8105 9.1026 9.1026 9.1285 9.1285 9.2074 9.2074 9.3443 9.3443 9.3640 9.3640 9.4021 9.4021 9.5677 9.5677 9.6088 9.6088 9.6270 9.6270 9.6364 9.6364 10.2757 10.2757 10.3052 10.3052 10.5916 10.5916 10.6300 10.6300 11.1926 11.1926 11.2360 11.2360 11.2540 11.2540 11.3285 11.3285 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 0.9864 0.9864 0.7788 0.7788 0.4796 0.4796 0.3167 0.3167 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 5203 PWs) bands (ev): -10.7237 -10.7237 -10.4362 -10.4362 -10.0849 -10.0849 -9.9225 -9.9225 -9.8739 -9.8739 -9.7579 -9.7579 -9.7269 -9.7269 -9.7177 -9.7177 1.4387 1.4387 1.7053 1.7053 2.3656 2.3656 2.6196 2.6196 2.6774 2.6774 2.8174 2.8174 2.9279 2.9279 3.1100 3.1100 3.5089 3.5089 3.6121 3.6121 3.7323 3.7323 3.9757 3.9757 4.2099 4.2099 4.2730 4.2730 4.2927 4.2927 4.3324 4.3324 4.4150 4.4150 4.4732 4.4732 4.6158 4.6158 5.1607 5.1607 5.2302 5.2302 5.5923 5.5923 5.6001 5.6001 5.9116 5.9116 8.7288 8.7288 8.8302 8.8302 8.9890 8.9890 9.0687 9.0687 9.1340 9.1340 9.2210 9.2210 9.3245 9.3245 9.3821 9.3821 9.5073 9.5073 9.5420 9.5420 9.5996 9.5996 9.6361 9.6361 10.7041 10.7041 10.8583 10.8583 10.8910 10.8910 10.9173 10.9173 11.0493 11.0493 11.1023 11.1023 11.2118 11.2118 11.3028 11.3028 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 0.9998 0.9998 0.9979 0.9979 0.8738 0.8738 0.3212 0.3212 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.2449 ( 5202 PWs) bands (ev): -10.9036 -10.9036 -10.2453 -10.2453 -10.0097 -10.0097 -9.9495 -9.9495 -9.8863 -9.8863 -9.7803 -9.7803 -9.7268 -9.7268 -9.7140 -9.7140 1.1037 1.1037 1.6643 1.6643 2.1793 2.1793 2.3969 2.3969 2.5053 2.5053 2.9529 2.9529 3.0826 3.0826 3.1040 3.1040 3.5833 3.5833 3.6300 3.6300 4.0118 4.0118 4.1585 4.1585 4.1628 4.1628 4.3081 4.3081 4.3631 4.3631 4.4283 4.4283 4.4786 4.4786 4.5718 4.5718 4.6980 4.6980 4.9802 4.9802 5.4025 5.4025 5.5345 5.5345 5.7855 5.7855 5.9091 5.9091 8.5823 8.5823 8.7403 8.7403 8.8993 8.8993 8.9696 8.9696 9.1670 9.1670 9.2296 9.2296 9.3593 9.3593 9.4255 9.4255 9.5238 9.5238 9.5563 9.5563 9.6013 9.6013 9.6395 9.6395 10.6361 10.6361 10.7422 10.7422 10.9452 10.9452 10.9506 10.9506 11.2134 11.2134 11.2258 11.2258 11.3126 11.3126 11.3547 11.3547 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 0.9994 0.9994 0.9940 0.9940 0.8591 0.8591 0.2697 0.2697 0.0000 0.0000 0.0000 0.0000 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 ( 5192 PWs) bands (ev): -10.9955 -10.9955 -10.1744 -10.1744 -10.0392 -10.0392 -9.8797 -9.8797 -9.8350 -9.8350 -9.7866 -9.7866 -9.7610 -9.7610 -9.7154 -9.7154 0.9169 0.9169 1.5863 1.5863 2.0938 2.0938 2.2865 2.2865 2.2982 2.2982 2.8931 2.8931 3.0447 3.0447 3.2360 3.2360 3.6970 3.6970 3.6987 3.6987 4.1583 4.1583 4.1755 4.1755 4.2607 4.2607 4.2726 4.2726 4.3590 4.3590 4.4480 4.4480 4.4700 4.4700 4.6777 4.6777 4.7209 4.7209 5.2378 5.2378 5.4659 5.4659 5.5028 5.5028 5.8065 5.8065 6.0648 6.0648 8.5776 8.5776 8.6089 8.6089 8.7700 8.7700 9.0126 9.0126 9.1094 9.1094 9.1558 9.1558 9.3512 9.3512 9.4711 9.4711 9.5247 9.5247 9.5608 9.5608 9.5966 9.5966 9.6297 9.6297 10.9452 10.9452 11.0576 11.0576 11.0641 11.0641 11.1215 11.1215 11.1318 11.1318 11.1597 11.1597 11.3027 11.3027 11.3246 11.3246 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 0.9994 0.9994 0.9917 0.9917 0.8962 0.8962 0.4320 0.4320 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.7348 ( 5194 PWs) bands (ev): -10.6657 -10.6657 -10.3492 -10.3492 -10.1658 -10.1658 -10.0863 -10.0863 -9.7975 -9.7975 -9.7599 -9.7599 -9.7361 -9.7361 -9.7007 -9.7007 1.5943 1.5943 1.8274 1.8274 2.2304 2.2304 2.4263 2.4263 2.8286 2.8286 2.9610 2.9610 3.0915 3.0915 3.2832 3.2832 3.4064 3.4064 3.5193 3.5193 3.7595 3.7595 3.9007 3.9007 4.1328 4.1328 4.1617 4.1617 4.2384 4.2384 4.3400 4.3400 4.4721 4.4721 4.6119 4.6119 4.7802 4.7802 4.8858 4.8858 5.2569 5.2569 5.4079 5.4079 5.5703 5.5703 5.6614 5.6614 8.7886 8.7886 8.8982 8.8982 8.9453 8.9453 9.1080 9.1080 9.1605 9.1605 9.2921 9.2921 9.3281 9.3281 9.4237 9.4237 9.5724 9.5724 9.5914 9.5914 9.6059 9.6059 9.6295 9.6295 10.4481 10.4481 10.5284 10.5284 10.7193 10.7193 10.7429 10.7429 11.1198 11.1198 11.1564 11.1564 11.2465 11.2465 11.2791 11.2791 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 0.9808 0.9808 0.9267 0.9267 0.8133 0.8133 0.4354 0.4354 0.0000 0.0000 0.0000 0.0000 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 0.0816 ( 5203 PWs) bands (ev): -10.7237 -10.7237 -10.4362 -10.4362 -10.0849 -10.0849 -9.9225 -9.9225 -9.8738 -9.8738 -9.7580 -9.7580 -9.7268 -9.7268 -9.7177 -9.7177 1.4387 1.4387 1.7053 1.7053 2.3656 2.3656 2.6196 2.6196 2.6774 2.6774 2.8174 2.8174 2.9279 2.9279 3.1100 3.1100 3.5090 3.5090 3.6121 3.6121 3.7323 3.7323 3.9757 3.9757 4.2099 4.2099 4.2731 4.2731 4.2927 4.2927 4.3323 4.3323 4.4150 4.4150 4.4732 4.4732 4.6158 4.6158 5.1607 5.1607 5.2302 5.2302 5.5923 5.5923 5.6001 5.6001 5.9115 5.9115 8.7288 8.7288 8.8302 8.8302 8.9890 8.9890 9.0687 9.0687 9.1340 9.1340 9.2210 9.2210 9.3245 9.3245 9.3821 9.3821 9.5073 9.5073 9.5420 9.5420 9.5996 9.5996 9.6361 9.6361 10.7041 10.7041 10.8583 10.8583 10.8910 10.8910 10.9173 10.9173 11.0493 11.0493 11.1023 11.1023 11.2118 11.2118 11.3028 11.3028 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 0.9998 0.9998 0.9979 0.9979 0.8737 0.8737 0.3213 0.3213 0.0000 0.0000 0.0000 0.0000 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 0.5715 ( 5194 PWs) bands (ev): -10.6657 -10.6657 -10.3492 -10.3492 -10.1659 -10.1659 -10.0862 -10.0862 -9.7975 -9.7975 -9.7598 -9.7598 -9.7361 -9.7361 -9.7007 -9.7007 1.5943 1.5943 1.8274 1.8274 2.2304 2.2304 2.4263 2.4263 2.8285 2.8285 2.9610 2.9610 3.0914 3.0914 3.2832 3.2832 3.4065 3.4065 3.5193 3.5193 3.7595 3.7595 3.9008 3.9008 4.1328 4.1328 4.1616 4.1616 4.2383 4.2383 4.3400 4.3400 4.4721 4.4721 4.6119 4.6119 4.7802 4.7802 4.8858 4.8858 5.2569 5.2569 5.4079 5.4079 5.5703 5.5703 5.6614 5.6614 8.7886 8.7886 8.8982 8.8982 8.9453 8.9453 9.1080 9.1080 9.1605 9.1605 9.2921 9.2921 9.3281 9.3281 9.4237 9.4237 9.5724 9.5724 9.5914 9.5914 9.6059 9.6059 9.6295 9.6295 10.4481 10.4481 10.5284 10.5284 10.7193 10.7193 10.7429 10.7429 11.1198 11.1198 11.1564 11.1564 11.2465 11.2465 11.2791 11.2791 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 0.9808 0.9808 0.9267 0.9267 0.8134 0.8134 0.4354 0.4354 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 5222 PWs) bands (ev): -10.5362 -10.5362 -10.4787 -10.4787 -10.1919 -10.1919 -9.9817 -9.9817 -9.9151 -9.9151 -9.7814 -9.7814 -9.6982 -9.6982 -9.6892 -9.6892 1.7235 1.7235 1.9064 1.9064 2.0738 2.0738 2.4329 2.4329 2.8575 2.8575 3.0819 3.0819 3.1617 3.1617 3.4665 3.4665 3.4813 3.4813 3.5575 3.5575 3.5942 3.5942 3.8473 3.8473 3.9577 3.9577 4.1625 4.1625 4.2823 4.2823 4.3434 4.3434 4.4083 4.4083 4.4282 4.4282 4.8588 4.8588 4.9189 4.9189 5.0848 5.0848 5.3603 5.3603 5.4753 5.4753 5.7894 5.7894 8.7284 8.7284 8.8105 8.8105 9.1025 9.1025 9.1285 9.1285 9.2074 9.2074 9.3443 9.3443 9.3640 9.3640 9.4021 9.4021 9.5677 9.5677 9.6088 9.6088 9.6270 9.6270 9.6364 9.6364 10.2757 10.2757 10.3052 10.3052 10.5917 10.5917 10.6300 10.6300 11.1926 11.1926 11.2360 11.2360 11.2540 11.2540 11.3285 11.3285 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 0.9864 0.9864 0.7788 0.7788 0.4801 0.4801 0.3164 0.3164 0.0000 0.0000 0.0000 0.0000 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 9.6259 ev ! total energy = -514.71646102 Ry Harris-Foulkes estimate = -514.71646103 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.16172207 Ry hartree contribution = 136.45183002 Ry xc contribution = -188.00006508 Ry ewald contribution = -345.00407504 Ry smearing contrib. (-TS) = -0.00242885 Ry convergence has been achieved in 18 iterations Writing output data file AlxFeO2x2.save init_run : 3.81s CPU 3.91s WALL ( 1 calls) electrons : 114.66s CPU 115.84s WALL ( 1 calls) Called by init_run: wfcinit : 2.52s CPU 2.57s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 96.11s CPU 97.08s WALL ( 18 calls) sum_band : 16.36s CPU 16.54s WALL ( 18 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 19 calls) v_h : 0.00s CPU 0.01s WALL ( 19 calls) v_xc : 0.10s CPU 0.10s WALL ( 19 calls) newd : 2.04s CPU 2.06s WALL ( 19 calls) mix_rho : 0.08s CPU 0.08s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.28s WALL ( 703 calls) cegterg : 92.28s CPU 93.06s WALL ( 342 calls) Called by sum_band: sum_band:bec : 2.80s CPU 2.80s WALL ( 342 calls) addusdens : 1.21s CPU 1.22s WALL ( 18 calls) Called by *egterg: h_psi : 59.56s CPU 59.99s WALL ( 1287 calls) s_psi : 5.62s CPU 5.71s WALL ( 1287 calls) g_psi : 0.12s CPU 0.10s WALL ( 926 calls) cdiaghg : 20.28s CPU 20.58s WALL ( 1268 calls) cegterg:over : 3.34s CPU 3.30s WALL ( 926 calls) cegterg:upda : 2.23s CPU 2.24s WALL ( 926 calls) cegterg:last : 1.00s CPU 1.04s WALL ( 347 calls) cdiaghg:chol : 1.15s CPU 1.25s WALL ( 1268 calls) cdiaghg:inve : 0.92s CPU 0.94s WALL ( 1268 calls) cdiaghg:para : 1.73s CPU 1.61s WALL ( 2536 calls) Called by h_psi: h_psi:vloc : 47.29s CPU 47.67s WALL ( 1287 calls) h_psi:vnl : 12.14s CPU 12.18s WALL ( 1287 calls) add_vuspsi : 6.55s CPU 6.53s WALL ( 1287 calls) General routines calbec : 7.84s CPU 7.87s WALL ( 1629 calls) fft : 0.22s CPU 0.22s WALL ( 573 calls) ffts : 0.04s CPU 0.04s WALL ( 148 calls) fftw : 52.91s CPU 53.50s WALL ( 433460 calls) interpolate : 0.10s CPU 0.09s WALL ( 148 calls) Parallel routines fft_scatter : 16.18s CPU 16.77s WALL ( 434181 calls) PWSCF : 2m 2.29s CPU 2m 4.83s WALL This run was terminated on: 19:26:25 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=