Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:27: 5 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 73 42 12 2501 1099 167 Max 74 43 13 2505 1120 170 Sum 2653 1531 439 90129 39885 6081 bravais-lattice index = 14 lattice parameter (alat) = 10.8981 a.u. unit-cell volume = 915.2392 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 10.898077 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 =( 0.7500000 ) ( 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 =( 1.0000000 ) ( 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: 90129 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 39885 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 278, 92) NL pseudopotentials 0.67 Mb ( 139, 316) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2505) G-vector shells 0.00 Mb ( 578) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 278, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.89 Mb ( 316, 2, 92) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 75.98986, renormalised to 76.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 59.3 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 9.3 secs total energy = -400.87290231 Ry Harris-Foulkes estimate = -403.28485887 Ry estimated scf accuracy < 3.35264188 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-03, avg # of iterations = 4.1 total cpu time spent up to now is 17.4 secs total energy = -399.02703356 Ry Harris-Foulkes estimate = -405.06617806 Ry estimated scf accuracy < 18.79011581 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-03, avg # of iterations = 3.8 total cpu time spent up to now is 23.3 secs total energy = -401.67180534 Ry Harris-Foulkes estimate = -403.91065087 Ry estimated scf accuracy < 10.80409724 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-03, avg # of iterations = 3.4 total cpu time spent up to now is 28.7 secs total energy = -402.86461245 Ry Harris-Foulkes estimate = -402.88484009 Ry estimated scf accuracy < 0.25751588 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 4.3 total cpu time spent up to now is 35.0 secs total energy = -402.88854733 Ry Harris-Foulkes estimate = -402.91954362 Ry estimated scf accuracy < 0.14920167 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 2.4 total cpu time spent up to now is 39.5 secs total energy = -402.89986108 Ry Harris-Foulkes estimate = -402.90254843 Ry estimated scf accuracy < 0.00818456 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 5.1 total cpu time spent up to now is 48.5 secs total energy = -402.90337864 Ry Harris-Foulkes estimate = -402.90413347 Ry estimated scf accuracy < 0.00270320 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-06, avg # of iterations = 1.0 total cpu time spent up to now is 52.4 secs total energy = -402.90314516 Ry Harris-Foulkes estimate = -402.90353091 Ry estimated scf accuracy < 0.00109442 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 2.6 total cpu time spent up to now is 57.6 secs total energy = -402.90345281 Ry Harris-Foulkes estimate = -402.90350243 Ry estimated scf accuracy < 0.00014736 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 2.9 total cpu time spent up to now is 62.3 secs total energy = -402.90346715 Ry Harris-Foulkes estimate = -402.90347425 Ry estimated scf accuracy < 0.00001872 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-08, avg # of iterations = 3.3 total cpu time spent up to now is 68.8 secs total energy = -402.90347696 Ry Harris-Foulkes estimate = -402.90347952 Ry estimated scf accuracy < 0.00000844 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 1.0 total cpu time spent up to now is 72.7 secs total energy = -402.90347580 Ry Harris-Foulkes estimate = -402.90347716 Ry estimated scf accuracy < 0.00000364 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 79.0 secs total energy = -402.90347705 Ry Harris-Foulkes estimate = -402.90347710 Ry estimated scf accuracy < 0.00000053 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-10, avg # of iterations = 3.9 total cpu time spent up to now is 84.6 secs total energy = -402.90347684 Ry Harris-Foulkes estimate = -402.90347717 Ry estimated scf accuracy < 0.00000075 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-10, avg # of iterations = 2.9 total cpu time spent up to now is 89.1 secs total energy = -402.90347689 Ry Harris-Foulkes estimate = -402.90347690 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 3.8 total cpu time spent up to now is 95.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4957 PWs) bands (ev): -11.9490 -11.9490 -10.5368 -10.5368 -10.0205 -10.0205 -10.0174 -10.0174 -10.0174 -10.0174 -9.6807 -9.6807 -9.6776 -9.6776 -9.6776 -9.6776 0.9242 0.9242 1.0147 1.0147 1.0224 1.0224 1.0224 1.0224 1.5799 1.5799 1.6415 1.6415 1.6415 1.6415 4.1535 4.1535 4.1535 4.1535 4.1592 4.1592 4.8763 4.8763 4.8831 4.8831 4.8831 4.8831 4.9292 4.9292 4.9476 4.9476 4.9476 4.9476 5.1756 5.1756 5.1756 5.1756 5.6786 5.6786 5.7016 5.7016 5.7016 5.7016 5.8752 5.8752 5.8925 5.8925 5.8925 5.8925 9.3102 9.3102 9.3102 9.3102 9.3853 9.3853 9.3853 9.3853 9.8591 9.8591 9.8591 9.8591 9.8999 9.8999 10.5869 10.5869 10.5869 10.5869 10.6518 10.6518 11.5259 11.5259 15.4604 15.4604 15.4729 15.4729 15.4729 15.4729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9808 0.9808 0.9808 0.9808 0.7184 0.7184 0.0000 0.0000 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 ( 4957 PWs) bands (ev): -11.8466 -11.8466 -10.6345 -10.6345 -10.1020 -10.1020 -9.9928 -9.9928 -9.9907 -9.9907 -9.7153 -9.7153 -9.7132 -9.7132 -9.6512 -9.6512 1.0942 1.0942 1.1534 1.1534 1.1578 1.1578 1.3105 1.3105 1.6507 1.6507 1.8208 1.8208 1.8209 1.8209 3.9244 3.9244 4.0762 4.0762 4.0810 4.0810 4.5576 4.5576 4.5659 4.5659 4.7262 4.7262 4.9331 4.9331 4.9393 4.9393 5.0109 5.0109 5.0885 5.0885 5.0894 5.0894 5.3402 5.3402 5.6785 5.6785 5.6933 5.6933 5.7641 5.7641 5.7802 5.7802 5.8024 5.8024 9.3706 9.3706 9.3718 9.3718 9.3997 9.3997 9.4029 9.4029 9.7421 9.7421 9.9013 9.9013 9.9270 9.9270 10.3618 10.3618 10.5514 10.5514 10.5997 10.5997 12.1555 12.1555 15.2071 15.2071 15.9068 15.9068 15.9128 15.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6964 0.6964 0.2586 0.2586 0.0000 0.0000 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 ( 4988 PWs) bands (ev): -11.6069 -11.6069 -10.9017 -10.9017 -10.1708 -10.1708 -9.9233 -9.9233 -9.9208 -9.9208 -9.7993 -9.7993 -9.7975 -9.7975 -9.6368 -9.6368 1.4268 1.4268 1.4293 1.4293 1.4528 1.4528 1.7130 1.7130 2.1092 2.1092 2.1823 2.1823 2.1833 2.1833 3.1668 3.1668 3.8808 3.8808 3.8822 3.8822 4.0877 4.0877 4.0883 4.0883 4.2482 4.2482 4.7335 4.7335 4.7404 4.7404 4.9223 4.9223 4.9294 4.9294 5.0989 5.0989 5.1738 5.1738 5.6134 5.6134 5.6878 5.6878 5.7035 5.7035 5.7208 5.7208 5.7351 5.7351 9.4031 9.4031 9.4171 9.4171 9.4729 9.4729 9.4732 9.4732 9.6341 9.6341 9.9426 9.9426 9.9564 9.9564 9.9970 9.9970 10.4888 10.4888 10.5378 10.5378 13.4269 13.4269 14.5753 14.5753 16.2909 16.2909 16.7290 16.7312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0996 0.0996 0.0384 0.0384 0.0020 0.0020 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 ( 4957 PWs) bands (ev): -11.8466 -11.8466 -10.6345 -10.6345 -10.1020 -10.1020 -9.9928 -9.9928 -9.9907 -9.9907 -9.7153 -9.7153 -9.7132 -9.7132 -9.6512 -9.6512 1.0942 1.0942 1.1534 1.1534 1.1578 1.1578 1.3105 1.3105 1.6507 1.6507 1.8208 1.8208 1.8209 1.8209 3.9244 3.9244 4.0762 4.0762 4.0810 4.0810 4.5576 4.5576 4.5659 4.5659 4.7262 4.7262 4.9331 4.9331 4.9393 4.9393 5.0109 5.0109 5.0885 5.0885 5.0894 5.0894 5.3402 5.3402 5.6785 5.6785 5.6933 5.6933 5.7641 5.7641 5.7802 5.7802 5.8024 5.8024 9.3706 9.3706 9.3718 9.3718 9.3997 9.3997 9.4029 9.4029 9.7421 9.7421 9.9013 9.9013 9.9270 9.9270 10.3618 10.3618 10.5514 10.5514 10.5997 10.5997 12.1555 12.1555 15.2071 15.2071 15.9068 15.9068 15.9128 15.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6963 0.6963 0.2586 0.2586 0.0000 0.0000 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 ( 4977 PWs) bands (ev): -11.8110 -11.8110 -10.6562 -10.6562 -10.0514 -10.0514 -10.0495 -10.0495 -10.0275 -10.0275 -9.7669 -9.7669 -9.6544 -9.6544 -9.6524 -9.6524 1.1623 1.1623 1.2587 1.2587 1.2626 1.2626 1.2760 1.2760 1.6801 1.6801 1.8601 1.8601 1.9252 1.9252 3.8310 3.8310 4.0494 4.0494 4.0570 4.0570 4.3873 4.3873 4.7176 4.7176 4.7183 4.7183 4.7970 4.7970 4.8113 4.8113 4.9869 4.9869 4.9985 4.9985 5.1808 5.1808 5.3255 5.3255 5.6135 5.6135 5.6265 5.6265 5.7198 5.7198 5.7322 5.7322 5.8120 5.8120 9.3356 9.3356 9.3576 9.3576 9.4424 9.4424 9.4575 9.4575 9.7556 9.7556 9.8905 9.8905 9.9170 9.9170 10.3685 10.3685 10.4991 10.4991 10.5400 10.5400 12.3518 12.3518 15.7211 15.7211 15.7763 15.7763 15.7811 15.7811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8360 0.8360 0.4200 0.4200 0.0000 0.0000 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 ( 4969 PWs) bands (ev): -11.6035 -11.6035 -10.8595 -10.8595 -10.1877 -10.1877 -10.0395 -10.0395 -9.9122 -9.9122 -9.8452 -9.8452 -9.6753 -9.6753 -9.6430 -9.6430 1.4460 1.4460 1.5086 1.5086 1.5277 1.5277 1.7689 1.7689 1.8748 1.8748 2.2048 2.2048 2.2904 2.2904 3.3312 3.3312 3.7442 3.7442 3.7572 3.7572 3.9558 3.9558 4.1514 4.1514 4.4898 4.4898 4.6450 4.6450 4.7579 4.7579 4.8459 4.8459 4.9796 4.9796 5.1389 5.1389 5.1944 5.1944 5.5119 5.5119 5.5420 5.5420 5.6647 5.6647 5.6986 5.6986 5.7620 5.7620 9.3538 9.3538 9.3921 9.3921 9.4887 9.4887 9.5232 9.5232 9.7164 9.7164 9.8206 9.8206 9.9327 9.9327 10.1750 10.1750 10.4066 10.4066 10.4741 10.4741 13.3829 13.3829 15.2490 15.2490 15.9907 15.9907 16.4018 16.4018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.1859 0.1859 0.0000 0.0000 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 ( 5003 PWs) bands (ev): -11.4703 -11.4703 -10.9962 -10.9962 -10.2627 -10.2627 -9.9584 -9.9584 -9.9423 -9.9423 -9.7654 -9.7654 -9.7495 -9.7495 -9.6577 -9.6577 1.5796 1.5796 1.6223 1.6223 1.7021 1.7021 1.7701 1.7701 2.4040 2.4040 2.4225 2.4225 2.4702 2.4702 2.7732 2.7732 3.5733 3.5733 3.6629 3.6629 3.6680 3.6680 3.8618 3.8618 4.2288 4.2288 4.6914 4.6914 4.7268 4.7268 4.9682 4.9682 4.9935 4.9935 5.1117 5.1117 5.1981 5.1981 5.4472 5.4472 5.4961 5.4961 5.6571 5.6571 5.6698 5.6698 5.7546 5.7546 9.3736 9.3736 9.4280 9.4280 9.4606 9.4606 9.5102 9.5102 9.7037 9.7037 9.9225 9.9225 9.9423 9.9423 9.9918 9.9918 10.3246 10.3246 10.4987 10.4987 14.2050 14.2050 14.6325 14.6325 15.9129 15.9129 16.9461 16.9461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3263 0.3263 0.1016 0.1016 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 k = 0.0000 0.2309-0.3266 ( 4974 PWs) bands (ev): -11.6910 -11.6910 -10.7782 -10.7782 -10.2021 -10.2021 -9.9987 -9.9987 -9.8854 -9.8854 -9.8329 -9.8329 -9.6828 -9.6828 -9.6579 -9.6579 1.3149 1.3149 1.3183 1.3183 1.5036 1.5036 1.6475 1.6475 1.7365 1.7365 2.0855 2.0855 2.0946 2.0946 3.5408 3.5408 3.8577 3.8577 3.9495 3.9495 4.0741 4.0741 4.3804 4.3804 4.4646 4.4646 4.6786 4.6786 4.7890 4.7890 4.9741 4.9741 5.0973 5.0973 5.1308 5.1308 5.2464 5.2464 5.5154 5.5154 5.6591 5.6591 5.6881 5.6881 5.7069 5.7069 5.7216 5.7216 9.3941 9.3941 9.4126 9.4126 9.4269 9.4269 9.4508 9.4508 9.7478 9.7478 9.7976 9.7976 9.9544 9.9544 10.2742 10.2742 10.3552 10.3552 10.5657 10.5657 12.9768 12.9768 15.3036 15.3036 15.6388 15.6388 16.5799 16.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0444 0.0444 0.0000 0.0000 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 ( 4988 PWs) bands (ev): -11.6069 -11.6069 -10.9017 -10.9017 -10.1708 -10.1708 -9.9233 -9.9233 -9.9208 -9.9208 -9.7993 -9.7993 -9.7975 -9.7975 -9.6368 -9.6368 1.4267 1.4267 1.4293 1.4293 1.4528 1.4528 1.7130 1.7130 2.1092 2.1092 2.1823 2.1823 2.1833 2.1833 3.1668 3.1668 3.8808 3.8808 3.8822 3.8822 4.0877 4.0877 4.0883 4.0883 4.2482 4.2482 4.7335 4.7335 4.7404 4.7404 4.9223 4.9223 4.9294 4.9294 5.0989 5.0989 5.1738 5.1738 5.6134 5.6134 5.6878 5.6878 5.7035 5.7035 5.7208 5.7208 5.7351 5.7351 9.4031 9.4031 9.4171 9.4171 9.4729 9.4729 9.4732 9.4732 9.6341 9.6341 9.9426 9.9426 9.9564 9.9564 9.9970 9.9970 10.4888 10.4888 10.5378 10.5378 13.4269 13.4269 14.5753 14.5753 16.2909 16.2909 16.7288 16.7301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0996 0.0996 0.0384 0.0384 0.0020 0.0020 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 ( 4969 PWs) bands (ev): -11.6035 -11.6035 -10.8595 -10.8595 -10.1877 -10.1877 -10.0395 -10.0395 -9.9122 -9.9122 -9.8452 -9.8452 -9.6753 -9.6753 -9.6430 -9.6430 1.4460 1.4460 1.5086 1.5086 1.5277 1.5277 1.7689 1.7689 1.8748 1.8748 2.2048 2.2048 2.2904 2.2904 3.3312 3.3312 3.7442 3.7442 3.7572 3.7572 3.9558 3.9558 4.1514 4.1514 4.4898 4.4898 4.6450 4.6450 4.7579 4.7579 4.8459 4.8459 4.9796 4.9796 5.1389 5.1389 5.1944 5.1944 5.5119 5.5119 5.5420 5.5420 5.6647 5.6647 5.6986 5.6986 5.7620 5.7620 9.3538 9.3538 9.3921 9.3921 9.4887 9.4887 9.5232 9.5232 9.7164 9.7164 9.8206 9.8206 9.9327 9.9327 10.1750 10.1750 10.4066 10.4066 10.4741 10.4741 13.3829 13.3829 15.2490 15.2490 15.9907 15.9908 16.4018 16.4018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.1859 0.1859 0.0000 0.0000 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 ( 4953 PWs) bands (ev): -11.4458 -11.4458 -10.9968 -10.9968 -10.0959 -10.0959 -10.0951 -10.0951 -10.0180 -10.0180 -9.9275 -9.9275 -9.6195 -9.6195 -9.6187 -9.6187 1.6503 1.6503 1.7744 1.7744 1.7748 1.7748 1.8400 1.8400 1.9910 1.9910 2.4861 2.4861 2.6960 2.6960 2.9734 2.9734 3.4111 3.4111 3.6972 3.6972 3.7036 3.7036 3.7801 3.7801 4.5721 4.5721 4.6116 4.6116 4.6281 4.6281 4.6295 4.6295 4.9504 4.9504 4.9567 4.9567 5.1976 5.1976 5.2052 5.2052 5.4703 5.4703 5.6425 5.6425 5.8086 5.8086 5.8133 5.8133 9.3441 9.3441 9.3596 9.3596 9.5824 9.5824 9.5826 9.5826 9.7214 9.7214 9.8794 9.8794 9.8928 9.8928 9.9708 9.9708 10.4115 10.4115 10.4244 10.4244 13.9867 13.9867 15.4231 15.4231 16.4445 16.4445 16.4926 16.4926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9199 0.9199 0.8112 0.8112 0.0137 0.0137 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 ( 4982 PWs) bands (ev): -11.2728 -11.2728 -11.1596 -11.1596 -10.2486 -10.2486 -10.0649 -10.0649 -9.9704 -9.9704 -9.8263 -9.8263 -9.6552 -9.6552 -9.6417 -9.6417 1.8008 1.8008 1.8140 1.8140 1.8198 1.8198 1.9407 1.9407 2.5038 2.5038 2.5755 2.5755 2.7703 2.7703 2.9761 2.9761 3.1150 3.1150 3.1996 3.1996 3.4363 3.4363 3.6580 3.6580 4.3193 4.3193 4.6601 4.6601 4.6849 4.6849 4.8515 4.8515 5.0215 5.0215 5.0586 5.0586 5.0630 5.0630 5.2233 5.2233 5.4430 5.4430 5.5934 5.5934 5.7291 5.7291 5.8115 5.8115 9.3350 9.3350 9.3834 9.3834 9.5492 9.5492 9.5809 9.5809 9.7223 9.7223 9.8631 9.8631 9.9166 9.9166 10.0209 10.0209 10.2564 10.2564 10.4364 10.4364 14.8623 14.8623 15.0060 15.0060 15.6086 15.6086 16.8350 16.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.9745 0.4274 0.4274 0.0004 0.0004 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 ( 5003 PWs) bands (ev): -11.4703 -11.4703 -10.9962 -10.9962 -10.2628 -10.2628 -9.9584 -9.9584 -9.9423 -9.9423 -9.7654 -9.7654 -9.7495 -9.7495 -9.6577 -9.6577 1.5796 1.5796 1.6223 1.6223 1.7021 1.7021 1.7701 1.7701 2.4040 2.4040 2.4225 2.4225 2.4702 2.4702 2.7732 2.7732 3.5733 3.5733 3.6629 3.6629 3.6680 3.6680 3.8618 3.8618 4.2288 4.2288 4.6914 4.6914 4.7268 4.7268 4.9682 4.9682 4.9935 4.9935 5.1117 5.1117 5.1981 5.1981 5.4472 5.4472 5.4961 5.4961 5.6571 5.6571 5.6698 5.6698 5.7546 5.7546 9.3736 9.3736 9.4280 9.4280 9.4606 9.4606 9.5102 9.5102 9.7037 9.7037 9.9225 9.9225 9.9423 9.9423 9.9918 9.9918 10.3246 10.3246 10.4987 10.4987 14.2050 14.2050 14.6325 14.6325 15.9129 15.9129 16.9461 16.9462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3263 0.3263 0.1016 0.1016 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 k = 0.2000 0.3464-0.2449 ( 4969 PWs) bands (ev): -11.6035 -11.6035 -10.8595 -10.8595 -10.1877 -10.1877 -10.0395 -10.0395 -9.9122 -9.9122 -9.8452 -9.8452 -9.6753 -9.6753 -9.6430 -9.6430 1.4460 1.4460 1.5086 1.5086 1.5277 1.5277 1.7689 1.7689 1.8748 1.8748 2.2048 2.2048 2.2904 2.2904 3.3312 3.3312 3.7442 3.7442 3.7572 3.7572 3.9558 3.9558 4.1514 4.1514 4.4898 4.4898 4.6450 4.6450 4.7579 4.7579 4.8459 4.8459 4.9796 4.9796 5.1389 5.1389 5.1944 5.1944 5.5119 5.5119 5.5420 5.5420 5.6647 5.6647 5.6986 5.6986 5.7620 5.7620 9.3538 9.3538 9.3921 9.3921 9.4887 9.4887 9.5232 9.5232 9.7164 9.7164 9.8206 9.8206 9.9327 9.9327 10.1750 10.1750 10.4066 10.4066 10.4741 10.4741 13.3829 13.3829 15.2490 15.2490 15.9907 15.9907 16.4018 16.4018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.1859 0.1859 0.0000 0.0000 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 ( 4974 PWs) bands (ev): -11.6910 -11.6910 -10.7782 -10.7782 -10.2021 -10.2021 -9.9987 -9.9987 -9.8854 -9.8854 -9.8329 -9.8329 -9.6828 -9.6828 -9.6579 -9.6579 1.3149 1.3149 1.3183 1.3183 1.5036 1.5036 1.6475 1.6475 1.7365 1.7365 2.0855 2.0855 2.0946 2.0946 3.5408 3.5408 3.8577 3.8577 3.9495 3.9495 4.0741 4.0741 4.3805 4.3805 4.4646 4.4646 4.6786 4.6786 4.7890 4.7890 4.9741 4.9741 5.0973 5.0973 5.1308 5.1308 5.2464 5.2464 5.5154 5.5154 5.6591 5.6591 5.6881 5.6881 5.7069 5.7069 5.7216 5.7216 9.3941 9.3941 9.4126 9.4126 9.4269 9.4269 9.4508 9.4508 9.7478 9.7478 9.7976 9.7976 9.9544 9.9544 10.2742 10.2742 10.3552 10.3552 10.5657 10.5657 12.9768 12.9768 15.3036 15.3036 15.6388 15.6388 16.5799 16.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0444 0.0444 0.0000 0.0000 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 ( 4978 PWs) bands (ev): -11.3876 -11.3876 -11.0466 -11.0466 -10.2562 -10.2562 -10.1208 -10.1208 -9.8451 -9.8451 -9.8167 -9.8167 -9.6821 -9.6821 -9.6701 -9.6701 1.7014 1.7014 1.7239 1.7239 1.8298 1.8298 1.8804 1.8804 2.2917 2.2917 2.5915 2.5915 2.6737 2.6737 2.8757 2.8757 3.3310 3.3310 3.4016 3.4016 3.4719 3.4719 3.7045 3.7045 4.3808 4.3808 4.5917 4.5917 4.8161 4.8161 4.8357 4.8357 5.0744 5.0744 5.1052 5.1052 5.2029 5.2029 5.2103 5.2103 5.5155 5.5155 5.5685 5.5685 5.7061 5.7061 5.7313 5.7313 9.3366 9.3366 9.3960 9.3960 9.5185 9.5185 9.5486 9.5486 9.7396 9.7396 9.8236 9.8236 9.9327 9.9327 10.1242 10.1242 10.2619 10.2619 10.4009 10.4009 14.3869 14.3869 15.4775 15.4775 15.5316 15.5316 16.2079 16.2079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.1858 0.1858 0.0000 0.0000 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 ( 5003 PWs) bands (ev): -11.4703 -11.4703 -10.9962 -10.9962 -10.2628 -10.2628 -9.9584 -9.9584 -9.9423 -9.9423 -9.7654 -9.7654 -9.7495 -9.7495 -9.6577 -9.6577 1.5795 1.5795 1.6223 1.6223 1.7021 1.7021 1.7701 1.7701 2.4040 2.4040 2.4225 2.4225 2.4702 2.4702 2.7732 2.7732 3.5733 3.5733 3.6629 3.6629 3.6680 3.6680 3.8618 3.8618 4.2288 4.2288 4.6914 4.6914 4.7268 4.7268 4.9682 4.9682 4.9935 4.9935 5.1117 5.1117 5.1981 5.1981 5.4472 5.4472 5.4961 5.4961 5.6571 5.6571 5.6698 5.6698 5.7546 5.7546 9.3736 9.3736 9.4280 9.4280 9.4606 9.4606 9.5102 9.5102 9.7037 9.7037 9.9225 9.9225 9.9423 9.9423 9.9918 9.9918 10.3246 10.3246 10.4987 10.4987 14.2050 14.2050 14.6325 14.6325 15.9129 15.9129 16.9462 16.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3263 0.3263 0.1016 0.1016 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 k = 0.2000-0.5774 0.5715 ( 4978 PWs) bands (ev): -11.3876 -11.3876 -11.0466 -11.0466 -10.2562 -10.2562 -10.1208 -10.1208 -9.8451 -9.8451 -9.8167 -9.8167 -9.6821 -9.6821 -9.6701 -9.6701 1.7014 1.7014 1.7239 1.7239 1.8298 1.8298 1.8804 1.8804 2.2917 2.2917 2.5915 2.5915 2.6737 2.6737 2.8757 2.8757 3.3310 3.3310 3.4016 3.4016 3.4719 3.4719 3.7045 3.7045 4.3808 4.3808 4.5917 4.5917 4.8161 4.8161 4.8357 4.8357 5.0744 5.0744 5.1052 5.1052 5.2029 5.2029 5.2103 5.2103 5.5155 5.5155 5.5685 5.5685 5.7061 5.7061 5.7313 5.7313 9.3366 9.3366 9.3960 9.3960 9.5185 9.5185 9.5486 9.5486 9.7396 9.7396 9.8236 9.8236 9.9327 9.9327 10.1242 10.1242 10.2619 10.2619 10.4009 10.4009 14.3869 14.3869 15.4775 15.4775 15.5316 15.5316 16.2079 16.2079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.1858 0.1858 0.0000 0.0000 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 ( 4982 PWs) bands (ev): -11.2728 -11.2728 -11.1596 -11.1596 -10.2486 -10.2486 -10.0649 -10.0649 -9.9705 -9.9705 -9.8263 -9.8263 -9.6552 -9.6552 -9.6417 -9.6417 1.8008 1.8008 1.8140 1.8140 1.8198 1.8198 1.9407 1.9407 2.5038 2.5038 2.5755 2.5755 2.7703 2.7703 2.9761 2.9761 3.1150 3.1150 3.1996 3.1996 3.4363 3.4363 3.6580 3.6580 4.3193 4.3193 4.6601 4.6601 4.6849 4.6849 4.8515 4.8515 5.0215 5.0215 5.0586 5.0586 5.0630 5.0630 5.2233 5.2233 5.4430 5.4430 5.5934 5.5934 5.7291 5.7291 5.8115 5.8115 9.3350 9.3350 9.3834 9.3834 9.5492 9.5492 9.5809 9.5809 9.7223 9.7223 9.8631 9.8631 9.9166 9.9166 10.0209 10.0209 10.2564 10.2564 10.4364 10.4364 14.8623 14.8623 15.0060 15.0060 15.6086 15.6086 16.8350 16.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.9745 0.4274 0.4274 0.0004 0.0004 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 9.9126 ev ! total energy = -402.90347694 Ry Harris-Foulkes estimate = -402.90347694 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -68.28888295 Ry hartree contribution = 96.29511672 Ry xc contribution = -132.81242668 Ry ewald contribution = -298.09592457 Ry smearing contrib. (-TS) = -0.00135947 Ry convergence has been achieved in 16 iterations Writing output data file Al2FeO4.save init_run : 2.26s CPU 2.37s WALL ( 1 calls) electrons : 89.75s CPU 90.77s WALL ( 1 calls) Called by init_run: wfcinit : 1.93s CPU 1.97s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 75.56s CPU 76.41s WALL ( 16 calls) sum_band : 12.26s CPU 12.39s WALL ( 16 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.08s CPU 0.09s WALL ( 17 calls) newd : 1.81s CPU 1.85s WALL ( 17 calls) mix_rho : 0.07s CPU 0.07s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.27s WALL ( 627 calls) cegterg : 72.39s CPU 73.06s WALL ( 304 calls) Called by sum_band: sum_band:bec : 2.39s CPU 2.39s WALL ( 304 calls) addusdens : 1.09s CPU 1.10s WALL ( 16 calls) Called by *egterg: h_psi : 44.49s CPU 45.05s WALL ( 1286 calls) s_psi : 4.56s CPU 4.59s WALL ( 1286 calls) g_psi : 0.11s CPU 0.08s WALL ( 963 calls) cdiaghg : 17.86s CPU 17.94s WALL ( 1267 calls) cegterg:over : 2.61s CPU 2.65s WALL ( 963 calls) cegterg:upda : 1.90s CPU 1.92s WALL ( 963 calls) cegterg:last : 0.72s CPU 0.72s WALL ( 304 calls) cdiaghg:chol : 1.08s CPU 1.09s WALL ( 1267 calls) cdiaghg:inve : 0.85s CPU 0.80s WALL ( 1267 calls) cdiaghg:para : 1.46s CPU 1.38s WALL ( 2534 calls) Called by h_psi: h_psi:vloc : 34.23s CPU 34.76s WALL ( 1286 calls) h_psi:vnl : 10.10s CPU 10.14s WALL ( 1286 calls) add_vuspsi : 5.24s CPU 5.32s WALL ( 1286 calls) General routines calbec : 6.62s CPU 6.59s WALL ( 1590 calls) fft : 0.18s CPU 0.19s WALL ( 511 calls) ffts : 0.04s CPU 0.03s WALL ( 132 calls) fftw : 37.56s CPU 38.23s WALL ( 362108 calls) interpolate : 0.10s CPU 0.08s WALL ( 132 calls) Parallel routines fft_scatter : 13.42s CPU 13.65s WALL ( 362751 calls) PWSCF : 1m35.74s CPU 1m37.88s WALL This run was terminated on: 18:28:43 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=