Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:44: 9 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized 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 164 48 13 8396 1327 203 Max 165 49 14 8400 1356 207 Sum 5935 1759 499 302339 48359 7391 bravais-lattice index = 14 lattice parameter (alat) = 11.6199 a.u. unit-cell volume = 1109.4177 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 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)= 11.619926 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cd 12.00 112.41100 Cd( 1.00) Fe 8.00 55.84500 Fe( 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 =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 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 =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 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: 302339 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 48359 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 348, 124) NL pseudopotentials 0.84 Mb ( 174, 316) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.06 Mb ( 8398) G-vector shells 0.01 Mb ( 1380) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.63 Mb ( 348, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.20 Mb ( 316, 2, 124) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 103.99012, renormalised to 104.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 71.0 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 14.8 secs total energy = -700.79972530 Ry Harris-Foulkes estimate = -705.01876405 Ry estimated scf accuracy < 5.39847849 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-03, avg # of iterations = 3.3 total cpu time spent up to now is 28.4 secs total energy = -696.89159717 Ry Harris-Foulkes estimate = -717.79010163 Ry estimated scf accuracy < 89.25675200 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-03, avg # of iterations = 4.1 total cpu time spent up to now is 40.9 secs total energy = -704.21914435 Ry Harris-Foulkes estimate = -704.63612938 Ry estimated scf accuracy < 1.36539024 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 2.2 total cpu time spent up to now is 48.9 secs total energy = -704.26476470 Ry Harris-Foulkes estimate = -704.33011102 Ry estimated scf accuracy < 0.36584512 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-04, avg # of iterations = 3.9 total cpu time spent up to now is 58.9 secs total energy = -704.21263989 Ry Harris-Foulkes estimate = -704.61359791 Ry estimated scf accuracy < 12.64491991 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-04, avg # of iterations = 2.4 total cpu time spent up to now is 66.8 secs total energy = -704.37221959 Ry Harris-Foulkes estimate = -704.38413338 Ry estimated scf accuracy < 0.06230348 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-05, avg # of iterations = 3.8 total cpu time spent up to now is 77.4 secs total energy = -704.37913587 Ry Harris-Foulkes estimate = -704.39554173 Ry estimated scf accuracy < 0.10539126 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-05, avg # of iterations = 1.0 total cpu time spent up to now is 84.7 secs total energy = -704.37265224 Ry Harris-Foulkes estimate = -704.38153089 Ry estimated scf accuracy < 0.02060740 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 3.1 total cpu time spent up to now is 95.0 secs total energy = -704.37914792 Ry Harris-Foulkes estimate = -704.37980817 Ry estimated scf accuracy < 0.00277351 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-06, avg # of iterations = 1.5 total cpu time spent up to now is 102.5 secs total energy = -704.37933636 Ry Harris-Foulkes estimate = -704.37951265 Ry estimated scf accuracy < 0.00157399 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 3.0 total cpu time spent up to now is 110.8 secs total energy = -704.37947607 Ry Harris-Foulkes estimate = -704.37951438 Ry estimated scf accuracy < 0.00080024 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-07, avg # of iterations = 1.2 total cpu time spent up to now is 118.2 secs total energy = -704.37950574 Ry Harris-Foulkes estimate = -704.37952085 Ry estimated scf accuracy < 0.00049479 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-07, avg # of iterations = 1.1 total cpu time spent up to now is 125.6 secs total energy = -704.37952216 Ry Harris-Foulkes estimate = -704.37952404 Ry estimated scf accuracy < 0.00001110 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 4.0 total cpu time spent up to now is 140.9 secs total energy = -704.37953409 Ry Harris-Foulkes estimate = -704.37953481 Ry estimated scf accuracy < 0.00000606 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-09, avg # of iterations = 1.0 total cpu time spent up to now is 148.2 secs total energy = -704.37953328 Ry Harris-Foulkes estimate = -704.37953450 Ry estimated scf accuracy < 0.00001642 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-09, avg # of iterations = 1.0 total cpu time spent up to now is 155.4 secs total energy = -704.37953337 Ry Harris-Foulkes estimate = -704.37953400 Ry estimated scf accuracy < 0.00000782 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-09, avg # of iterations = 2.1 total cpu time spent up to now is 163.2 secs total energy = -704.37953378 Ry Harris-Foulkes estimate = -704.37953381 Ry estimated scf accuracy < 0.00000118 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 3.1 total cpu time spent up to now is 172.0 secs total energy = -704.37953383 Ry Harris-Foulkes estimate = -704.37953394 Ry estimated scf accuracy < 0.00000040 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-10, avg # of iterations = 1.8 total cpu time spent up to now is 180.1 secs total energy = -704.37953378 Ry Harris-Foulkes estimate = -704.37953386 Ry estimated scf accuracy < 0.00000013 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 3.3 total cpu time spent up to now is 191.6 secs total energy = -704.37953383 Ry Harris-Foulkes estimate = -704.37953383 Ry estimated scf accuracy < 0.00000005 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-11, avg # of iterations = 1.1 total cpu time spent up to now is 198.9 secs total energy = -704.37953382 Ry Harris-Foulkes estimate = -704.37953383 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 3.0 total cpu time spent up to now is 208.5 secs total energy = -704.37953383 Ry Harris-Foulkes estimate = -704.37953383 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 1.0 total cpu time spent up to now is 215.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5985 PWs) bands (ev): -10.7623 -10.7623 -9.8954 -9.8954 -9.8860 -9.8860 -9.8823 -9.8823 -9.8823 -9.8823 -9.8121 -9.8121 -9.7994 -9.7994 -9.7994 -9.7994 0.0876 0.0876 0.0876 0.0876 0.1669 0.1669 0.1669 0.1669 0.4895 0.4895 0.6880 0.6880 0.6880 0.6880 0.7724 0.7724 0.9477 0.9477 0.9477 0.9477 1.2133 1.2133 2.0991 2.0991 2.2507 2.2507 2.2934 2.2934 2.2934 2.2934 4.3107 4.3107 4.3107 4.3107 4.5704 4.5704 4.5713 4.5713 4.5713 4.5713 4.6437 4.6437 4.6437 4.6437 5.1043 5.1043 5.1367 5.1367 5.1367 5.1367 5.2882 5.2882 5.3130 5.3130 5.3130 5.3130 5.5153 5.5153 5.5153 5.5153 5.5773 5.5773 6.9777 6.9777 6.9777 6.9777 6.9989 6.9989 7.1587 7.1587 7.1587 7.1587 7.3254 7.3254 7.6501 7.6501 7.6501 7.6501 7.7110 7.7110 8.0474 8.0474 8.0474 8.0474 8.0707 8.0707 8.1697 8.1697 8.2484 8.2484 8.2484 8.2484 9.5921 9.5921 9.5921 9.5921 9.6078 9.6078 9.6355 9.6355 9.6355 9.6355 9.6435 9.6435 9.6844 9.6844 9.6844 9.6844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9095 0.9095 0.0300 0.0300 0.0300 0.0300 0.0000 0.0000 0.0000 0.0000 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 ( 6036 PWs) bands (ev): -10.6896 -10.6896 -9.9827 -9.9827 -9.8886 -9.8886 -9.8791 -9.8791 -9.8789 -9.8789 -9.8147 -9.8147 -9.8041 -9.8041 -9.8003 -9.8003 0.0350 0.0350 0.0890 0.0890 0.0910 0.0910 0.1709 0.1709 0.4709 0.4709 0.5440 0.5440 0.6644 0.6644 0.7200 0.7200 0.9270 0.9270 0.9314 0.9314 1.5675 1.5675 2.2400 2.2400 2.4779 2.4779 2.5135 2.5135 2.6698 2.6698 4.1745 4.1745 4.1887 4.1887 4.4984 4.4984 4.5020 4.5020 4.5061 4.5061 4.5648 4.5648 4.5779 4.5779 4.7253 4.7253 4.9553 4.9553 4.9600 4.9600 5.4012 5.4012 5.4126 5.4126 5.4383 5.4383 5.5037 5.5037 5.6389 5.6389 5.6747 5.6747 6.2402 6.2402 6.7823 6.7823 6.8048 6.8048 7.2960 7.2960 7.3005 7.3005 7.4975 7.4975 7.7391 7.7391 7.7613 7.7613 7.8258 7.8258 8.0405 8.0405 8.0466 8.0466 8.0672 8.0672 8.1547 8.1547 8.2188 8.2188 8.2343 8.2343 9.4753 9.4753 9.5081 9.5081 9.5107 9.5107 9.5539 9.5539 9.5752 9.5752 9.5822 9.5822 9.6412 9.6412 9.6595 9.6595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9678 0.9678 0.2136 0.2136 0.0797 0.0797 0.0000 0.0000 0.0000 0.0000 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 ( 6071 PWs) bands (ev): -10.5058 -10.5058 -10.1893 -10.1893 -9.8820 -9.8820 -9.8723 -9.8723 -9.8611 -9.8611 -9.8271 -9.8271 -9.8181 -9.8181 -9.8130 -9.8130 -0.1371 -0.1371 0.0476 0.0476 0.0997 0.0997 0.1704 0.1704 0.4304 0.4304 0.4800 0.4800 0.6521 0.6521 0.7149 0.7149 0.8839 0.8839 0.8890 0.8890 2.0590 2.0590 2.4801 2.4801 3.0277 3.0277 3.0638 3.0638 3.5660 3.5660 3.7472 3.7472 3.7887 3.7887 4.0266 4.0266 4.4075 4.4075 4.4134 4.4134 4.4199 4.4199 4.4669 4.4669 4.5109 4.5109 4.6172 4.6172 4.6178 4.6178 5.0547 5.0547 5.4009 5.4009 5.5485 5.5485 5.7114 5.7114 5.7368 5.7368 5.8865 5.8865 5.9141 5.9141 6.4497 6.4497 6.4866 6.4866 7.4293 7.4293 7.4360 7.4360 7.7213 7.7213 7.8705 7.8705 7.8938 7.8938 7.9206 7.9206 8.0021 8.0021 8.0285 8.0285 8.0530 8.0530 8.1199 8.1199 8.1730 8.1730 8.2169 8.2169 9.2162 9.2162 9.3816 9.3816 9.3818 9.3818 9.4399 9.4399 9.4490 9.4490 9.4767 9.4767 9.6150 9.6150 9.6421 9.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.8872 0.8872 0.2373 0.2373 0.0000 0.0000 0.0000 0.0000 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 ( 6036 PWs) bands (ev): -10.6896 -10.6896 -9.9827 -9.9827 -9.8886 -9.8886 -9.8791 -9.8791 -9.8789 -9.8789 -9.8147 -9.8147 -9.8041 -9.8041 -9.8003 -9.8003 0.0350 0.0350 0.0890 0.0890 0.0910 0.0910 0.1709 0.1709 0.4709 0.4709 0.5440 0.5440 0.6644 0.6644 0.7200 0.7200 0.9270 0.9270 0.9314 0.9314 1.5675 1.5675 2.2400 2.2400 2.4779 2.4779 2.5135 2.5135 2.6698 2.6698 4.1745 4.1745 4.1887 4.1887 4.4984 4.4984 4.5020 4.5020 4.5061 4.5061 4.5648 4.5648 4.5779 4.5779 4.7253 4.7253 4.9552 4.9552 4.9600 4.9600 5.4012 5.4012 5.4126 5.4126 5.4384 5.4384 5.5037 5.5037 5.6389 5.6389 5.6747 5.6747 6.2402 6.2402 6.7823 6.7823 6.8048 6.8048 7.2960 7.2960 7.3005 7.3005 7.4975 7.4975 7.7391 7.7391 7.7613 7.7613 7.8258 7.8258 8.0405 8.0405 8.0466 8.0466 8.0672 8.0672 8.1547 8.1547 8.2188 8.2188 8.2343 8.2343 9.4753 9.4753 9.5081 9.5081 9.5107 9.5107 9.5539 9.5539 9.5752 9.5752 9.5822 9.5822 9.6412 9.6412 9.6595 9.6595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9678 0.9678 0.2136 0.2136 0.0797 0.0797 0.0000 0.0000 0.0000 0.0000 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 ( 6050 PWs) bands (ev): -10.6659 -10.6659 -9.9355 -9.9355 -9.9178 -9.9178 -9.9070 -9.9070 -9.9015 -9.9015 -9.8557 -9.8557 -9.7845 -9.7845 -9.7763 -9.7763 0.0321 0.0321 0.0714 0.0714 0.1045 0.1045 0.1395 0.1395 0.4685 0.4685 0.5549 0.5549 0.6491 0.6491 0.6636 0.6636 0.9153 0.9153 0.9283 0.9283 1.7028 1.7028 2.2682 2.2682 2.5795 2.5795 2.6395 2.6395 2.6562 2.6562 4.1599 4.1599 4.2188 4.2188 4.3711 4.3711 4.3816 4.3816 4.4783 4.4783 4.5402 4.5402 4.7077 4.7077 4.8111 4.8111 5.0375 5.0375 5.0484 5.0484 5.2743 5.2743 5.2962 5.2962 5.3137 5.3137 5.5827 5.5827 5.5828 5.5828 5.6409 5.6409 6.2766 6.2766 6.6295 6.6295 6.6394 6.6394 7.3281 7.3281 7.3442 7.3442 7.5621 7.5621 7.6512 7.6512 7.8693 7.8693 7.8968 7.8968 8.0287 8.0287 8.0543 8.0543 8.0800 8.0800 8.1597 8.1597 8.2297 8.2297 8.2311 8.2311 9.3103 9.3103 9.4532 9.4532 9.4546 9.4546 9.4773 9.4773 9.5860 9.5860 9.6337 9.6337 9.6341 9.6341 9.6509 9.6509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9543 0.9543 0.1083 0.1083 0.0987 0.0987 0.0000 0.0000 0.0000 0.0000 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 ( 6041 PWs) bands (ev): -10.5175 -10.5175 -10.0946 -10.0946 -9.9605 -9.9605 -9.9154 -9.9154 -9.8875 -9.8875 -9.8366 -9.8366 -9.7829 -9.7829 -9.7760 -9.7760 -0.1078 -0.1078 0.0192 0.0192 0.1056 0.1056 0.1443 0.1443 0.4176 0.4176 0.5205 0.5205 0.6619 0.6619 0.6846 0.6846 0.8707 0.8707 0.8907 0.8907 2.1183 2.1183 2.4591 2.4591 2.9413 2.9413 3.0650 3.0650 3.2904 3.2904 3.9415 3.9415 3.9706 3.9706 4.1258 4.1258 4.3028 4.3028 4.3630 4.3630 4.3724 4.3724 4.5143 4.5143 4.6596 4.6596 4.7433 4.7433 4.9587 4.9587 5.2479 5.2479 5.3759 5.3759 5.4644 5.4644 5.5406 5.5406 5.5969 5.5969 5.6942 5.6942 5.7447 5.7447 6.3394 6.3394 6.3858 6.3858 7.4615 7.4615 7.5101 7.5101 7.6855 7.6855 7.7922 7.7922 7.9411 7.9411 7.9677 7.9677 7.9927 7.9927 8.0743 8.0743 8.1000 8.1000 8.1789 8.1789 8.2084 8.2084 8.2375 8.2375 9.0915 9.0915 9.3022 9.3022 9.3176 9.3176 9.3831 9.3831 9.5062 9.5062 9.5172 9.5172 9.5406 9.5406 9.6410 9.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9994 0.9994 0.8360 0.8360 0.3675 0.3675 0.0644 0.0644 0.0000 0.0000 0.0000 0.0000 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 ( 6039 PWs) bands (ev): -10.4012 -10.4012 -10.2159 -10.2159 -10.0062 -10.0062 -9.8928 -9.8928 -9.8720 -9.8720 -9.8075 -9.8075 -9.8008 -9.8008 -9.7847 -9.7847 -0.1828 -0.1828 0.0421 0.0421 0.0872 0.0872 0.1443 0.1443 0.3953 0.3953 0.5227 0.5227 0.6644 0.6644 0.7187 0.7187 0.8556 0.8556 0.8589 0.8589 2.3498 2.3498 2.5791 2.5791 3.2107 3.2107 3.2429 3.2429 3.6148 3.6148 3.6947 3.6947 3.7922 3.7922 3.9527 3.9527 4.3435 4.3435 4.3743 4.3743 4.4006 4.4006 4.4429 4.4429 4.4793 4.4793 4.6540 4.6540 4.7903 4.7903 4.8647 4.8647 5.3940 5.3940 5.4350 5.4350 5.5677 5.5677 5.7210 5.7210 5.7704 5.7704 6.0134 6.0134 6.0604 6.0604 6.2517 6.2517 7.4960 7.4960 7.5935 7.5935 7.7990 7.7990 7.8410 7.8410 7.8737 7.8737 7.9568 7.9568 8.0313 8.0313 8.0680 8.0680 8.1212 8.1212 8.1747 8.1747 8.1885 8.1885 8.2400 8.2400 9.1324 9.1324 9.2974 9.2974 9.3258 9.3258 9.3423 9.3423 9.4100 9.4100 9.4169 9.4169 9.4712 9.4712 9.6145 9.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9972 0.9972 0.8739 0.8739 0.7152 0.7152 0.0540 0.0540 0.0000 0.0000 0.0000 0.0000 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 ( 6041 PWs) bands (ev): -10.5786 -10.5786 -10.0364 -10.0364 -10.0023 -10.0023 -9.8530 -9.8530 -9.8448 -9.8448 -9.8392 -9.8392 -9.8331 -9.8331 -9.7732 -9.7732 -0.0832 -0.0832 0.0544 0.0544 0.1187 0.1187 0.1396 0.1396 0.4194 0.4194 0.5386 0.5386 0.6249 0.6249 0.7143 0.7143 0.8934 0.8934 0.9055 0.9055 1.9424 1.9424 2.3892 2.3892 2.7310 2.7310 2.9892 2.9892 3.0945 3.0945 4.0031 4.0031 4.0688 4.0688 4.0990 4.0990 4.4030 4.4030 4.4463 4.4463 4.4540 4.4540 4.4674 4.4674 4.4927 4.4927 4.9013 4.9013 5.0388 5.0388 5.3189 5.3189 5.3844 5.3844 5.5191 5.5191 5.5802 5.5802 5.6109 5.6109 5.6777 5.6777 5.8553 5.8553 6.3601 6.3601 6.6157 6.6157 7.3949 7.3949 7.5077 7.5077 7.6626 7.6626 7.7148 7.7148 7.8874 7.8874 7.9403 7.9403 8.0037 8.0037 8.0439 8.0439 8.0968 8.0968 8.1555 8.1555 8.2118 8.2118 8.2169 8.2169 9.2897 9.2897 9.4124 9.4124 9.4324 9.4324 9.4388 9.4388 9.4904 9.4904 9.5115 9.5115 9.5492 9.5492 9.6113 9.6113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9661 0.9661 0.3126 0.3126 0.2373 0.2373 0.0000 0.0000 0.0000 0.0000 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 ( 6071 PWs) bands (ev): -10.5058 -10.5058 -10.1893 -10.1893 -9.8820 -9.8820 -9.8723 -9.8723 -9.8611 -9.8611 -9.8271 -9.8271 -9.8181 -9.8181 -9.8130 -9.8130 -0.1371 -0.1371 0.0476 0.0476 0.0997 0.0997 0.1704 0.1704 0.4304 0.4304 0.4800 0.4800 0.6521 0.6521 0.7149 0.7149 0.8839 0.8839 0.8890 0.8890 2.0590 2.0590 2.4801 2.4801 3.0277 3.0277 3.0638 3.0638 3.5660 3.5660 3.7472 3.7472 3.7887 3.7887 4.0266 4.0266 4.4075 4.4075 4.4134 4.4134 4.4199 4.4199 4.4669 4.4669 4.5109 4.5109 4.6172 4.6172 4.6178 4.6178 5.0547 5.0547 5.4009 5.4009 5.5485 5.5485 5.7114 5.7114 5.7368 5.7368 5.8865 5.8865 5.9141 5.9141 6.4497 6.4497 6.4866 6.4866 7.4293 7.4293 7.4360 7.4360 7.7213 7.7213 7.8705 7.8705 7.8938 7.8938 7.9206 7.9206 8.0021 8.0021 8.0285 8.0285 8.0530 8.0530 8.1199 8.1199 8.1730 8.1730 8.2169 8.2169 9.2163 9.2163 9.3816 9.3816 9.3818 9.3818 9.4399 9.4399 9.4490 9.4490 9.4767 9.4767 9.6150 9.6150 9.6421 9.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.8872 0.8872 0.2372 0.2372 0.0000 0.0000 0.0000 0.0000 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 ( 6041 PWs) bands (ev): -10.5175 -10.5175 -10.0946 -10.0946 -9.9605 -9.9605 -9.9154 -9.9154 -9.8875 -9.8875 -9.8366 -9.8366 -9.7829 -9.7829 -9.7760 -9.7760 -0.1078 -0.1078 0.0192 0.0192 0.1056 0.1056 0.1443 0.1443 0.4176 0.4176 0.5205 0.5205 0.6619 0.6619 0.6846 0.6846 0.8707 0.8707 0.8907 0.8907 2.1183 2.1183 2.4591 2.4591 2.9413 2.9413 3.0650 3.0650 3.2904 3.2904 3.9415 3.9415 3.9706 3.9706 4.1258 4.1258 4.3028 4.3028 4.3630 4.3630 4.3724 4.3724 4.5143 4.5143 4.6596 4.6596 4.7432 4.7432 4.9587 4.9587 5.2479 5.2479 5.3759 5.3759 5.4644 5.4644 5.5406 5.5406 5.5969 5.5969 5.6942 5.6942 5.7447 5.7447 6.3394 6.3394 6.3858 6.3858 7.4615 7.4615 7.5101 7.5101 7.6855 7.6855 7.7922 7.7922 7.9411 7.9411 7.9677 7.9677 7.9927 7.9927 8.0743 8.0743 8.1000 8.1000 8.1789 8.1789 8.2084 8.2084 8.2375 8.2375 9.0915 9.0915 9.3022 9.3022 9.3176 9.3176 9.3831 9.3831 9.5062 9.5062 9.5172 9.5172 9.5406 9.5406 9.6410 9.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9994 0.9994 0.8360 0.8360 0.3675 0.3675 0.0644 0.0644 0.0000 0.0000 0.0000 0.0000 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 ( 6046 PWs) bands (ev): -10.4192 -10.4192 -10.1323 -10.1323 -9.9404 -9.9404 -9.9352 -9.9352 -9.9271 -9.9271 -9.9161 -9.9161 -9.7593 -9.7593 -9.7551 -9.7551 -0.0806 -0.0806 -0.0755 -0.0755 0.1066 0.1066 0.1093 0.1093 0.4510 0.4510 0.4682 0.4682 0.7048 0.7048 0.7178 0.7178 0.8266 0.8266 0.8508 0.8508 2.3312 2.3312 2.4769 2.4769 3.2223 3.2223 3.2445 3.2445 3.3591 3.3591 4.0243 4.0243 4.1465 4.1465 4.2126 4.2126 4.2127 4.2127 4.2324 4.2324 4.3048 4.3048 4.6950 4.6950 4.6958 4.6958 4.7135 4.7135 4.9573 4.9573 5.1357 5.1357 5.1983 5.1983 5.2688 5.2688 5.3197 5.3197 5.3219 5.3219 5.7203 5.7203 5.7370 5.7370 6.1794 6.1794 6.1874 6.1874 7.4484 7.4484 7.5634 7.5634 7.6858 7.6858 7.9170 7.9170 7.9829 7.9829 8.0181 8.0181 8.0286 8.0286 8.1153 8.1153 8.1444 8.1444 8.2479 8.2479 8.2552 8.2552 8.2810 8.2810 8.8174 8.8174 8.9986 8.9986 9.1661 9.1661 9.1694 9.1694 9.5684 9.5684 9.5895 9.5895 9.6107 9.6107 9.6137 9.6137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.9847 0.9847 0.0310 0.0310 0.0183 0.0183 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 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 ( 6034 PWs) bands (ev): -10.2809 -10.2809 -10.2397 -10.2397 -10.0674 -10.0674 -9.9282 -9.9282 -9.9139 -9.9139 -9.8272 -9.8272 -9.7676 -9.7676 -9.7661 -9.7661 -0.1737 -0.1737 -0.0317 -0.0317 0.0937 0.0937 0.1252 0.1252 0.4080 0.4080 0.5137 0.5137 0.7241 0.7241 0.7599 0.7599 0.7965 0.7965 0.8117 0.8117 2.4998 2.4998 2.6112 2.6112 3.2032 3.2032 3.3695 3.3695 3.6151 3.6151 3.7667 3.7667 3.8861 3.8861 4.2134 4.2134 4.3434 4.3434 4.4035 4.4035 4.4153 4.4153 4.4949 4.4949 4.5111 4.5111 4.6826 4.6826 4.7813 4.7813 5.0241 5.0241 5.1185 5.1185 5.1738 5.1738 5.4443 5.4443 5.6641 5.6641 5.6996 5.6996 5.7945 5.7945 5.8890 5.8890 6.0968 6.0968 7.5230 7.5230 7.6253 7.6253 7.7925 7.7925 7.8001 7.8001 7.9758 7.9758 8.0437 8.0437 8.0532 8.0532 8.1281 8.1281 8.1858 8.1858 8.2447 8.2447 8.2455 8.2455 8.2660 8.2660 8.9268 8.9268 8.9964 8.9964 9.1534 9.1534 9.1576 9.1576 9.4867 9.4867 9.5005 9.5005 9.5233 9.5233 9.6195 9.6195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.7538 0.7538 0.0388 0.0388 0.0367 0.0367 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 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 ( 6039 PWs) bands (ev): -10.4012 -10.4012 -10.2159 -10.2159 -10.0062 -10.0062 -9.8928 -9.8928 -9.8720 -9.8720 -9.8075 -9.8075 -9.8008 -9.8008 -9.7847 -9.7847 -0.1828 -0.1828 0.0421 0.0421 0.0872 0.0872 0.1443 0.1443 0.3953 0.3953 0.5227 0.5227 0.6644 0.6644 0.7187 0.7187 0.8556 0.8556 0.8589 0.8589 2.3498 2.3498 2.5791 2.5791 3.2107 3.2107 3.2429 3.2429 3.6148 3.6148 3.6947 3.6947 3.7922 3.7922 3.9527 3.9527 4.3435 4.3435 4.3743 4.3743 4.4006 4.4006 4.4429 4.4429 4.4793 4.4793 4.6540 4.6540 4.7903 4.7903 4.8647 4.8647 5.3940 5.3940 5.4350 5.4350 5.5677 5.5677 5.7210 5.7210 5.7704 5.7704 6.0134 6.0134 6.0604 6.0604 6.2517 6.2517 7.4960 7.4960 7.5935 7.5935 7.7990 7.7990 7.8410 7.8410 7.8738 7.8738 7.9568 7.9568 8.0313 8.0313 8.0680 8.0680 8.1212 8.1212 8.1747 8.1747 8.1885 8.1885 8.2400 8.2400 9.1324 9.1324 9.2974 9.2974 9.3258 9.3258 9.3423 9.3423 9.4100 9.4100 9.4169 9.4169 9.4712 9.4712 9.6145 9.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9972 0.9972 0.8739 0.8739 0.7152 0.7152 0.0540 0.0540 0.0000 0.0000 0.0000 0.0000 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 ( 6041 PWs) bands (ev): -10.5175 -10.5175 -10.0946 -10.0946 -9.9605 -9.9605 -9.9154 -9.9154 -9.8875 -9.8875 -9.8366 -9.8366 -9.7829 -9.7829 -9.7760 -9.7760 -0.1078 -0.1078 0.0192 0.0192 0.1056 0.1056 0.1443 0.1443 0.4176 0.4176 0.5205 0.5205 0.6619 0.6619 0.6846 0.6846 0.8707 0.8707 0.8907 0.8907 2.1183 2.1183 2.4591 2.4591 2.9413 2.9413 3.0650 3.0650 3.2904 3.2904 3.9415 3.9415 3.9706 3.9706 4.1258 4.1258 4.3028 4.3028 4.3630 4.3630 4.3724 4.3724 4.5143 4.5143 4.6596 4.6596 4.7432 4.7432 4.9587 4.9587 5.2479 5.2479 5.3759 5.3759 5.4644 5.4644 5.5406 5.5406 5.5969 5.5969 5.6942 5.6942 5.7447 5.7447 6.3394 6.3394 6.3858 6.3858 7.4615 7.4615 7.5101 7.5101 7.6855 7.6855 7.7922 7.7922 7.9411 7.9411 7.9677 7.9677 7.9927 7.9927 8.0743 8.0743 8.1000 8.1000 8.1789 8.1789 8.2084 8.2084 8.2375 8.2375 9.0915 9.0915 9.3022 9.3022 9.3176 9.3176 9.3831 9.3831 9.5062 9.5062 9.5172 9.5172 9.5406 9.5406 9.6410 9.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9994 0.9994 0.8360 0.8360 0.3675 0.3675 0.0644 0.0644 0.0000 0.0000 0.0000 0.0000 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 ( 6041 PWs) bands (ev): -10.5786 -10.5786 -10.0364 -10.0364 -10.0023 -10.0023 -9.8530 -9.8530 -9.8448 -9.8448 -9.8392 -9.8392 -9.8331 -9.8331 -9.7732 -9.7732 -0.0832 -0.0832 0.0544 0.0544 0.1187 0.1187 0.1396 0.1396 0.4194 0.4194 0.5386 0.5386 0.6249 0.6249 0.7143 0.7143 0.8934 0.8934 0.9055 0.9055 1.9424 1.9424 2.3892 2.3892 2.7310 2.7310 2.9892 2.9892 3.0945 3.0945 4.0031 4.0031 4.0688 4.0688 4.0990 4.0990 4.4030 4.4030 4.4463 4.4463 4.4540 4.4540 4.4674 4.4674 4.4927 4.4927 4.9013 4.9013 5.0388 5.0388 5.3189 5.3189 5.3844 5.3844 5.5191 5.5191 5.5802 5.5802 5.6109 5.6109 5.6777 5.6777 5.8552 5.8552 6.3601 6.3601 6.6157 6.6157 7.3949 7.3949 7.5077 7.5077 7.6626 7.6626 7.7148 7.7148 7.8874 7.8874 7.9403 7.9403 8.0037 8.0037 8.0439 8.0439 8.0968 8.0968 8.1555 8.1555 8.2118 8.2118 8.2169 8.2169 9.2897 9.2897 9.4124 9.4124 9.4324 9.4324 9.4388 9.4388 9.4904 9.4904 9.5115 9.5115 9.5492 9.5492 9.6113 9.6113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9661 0.9661 0.3126 0.3126 0.2372 0.2372 0.0000 0.0000 0.0000 0.0000 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 ( 6036 PWs) bands (ev): -10.3632 -10.3632 -10.1588 -10.1588 -10.0590 -10.0590 -9.9936 -9.9936 -9.8257 -9.8257 -9.8191 -9.8191 -9.7962 -9.7962 -9.7716 -9.7716 -0.1772 -0.1772 -0.0174 -0.0174 0.1033 0.1033 0.1321 0.1321 0.3989 0.3989 0.5336 0.5336 0.6912 0.6912 0.7292 0.7292 0.8147 0.8147 0.8476 0.8476 2.5090 2.5090 2.5727 2.5727 3.1642 3.1642 3.2775 3.2775 3.6348 3.6348 3.6549 3.6549 3.9288 3.9288 4.1930 4.1930 4.2448 4.2448 4.2894 4.2894 4.3760 4.3760 4.4734 4.4734 4.6003 4.6003 4.6858 4.6858 4.8522 4.8522 4.9469 4.9469 5.3135 5.3135 5.4262 5.4262 5.4963 5.4963 5.5910 5.5910 5.6625 5.6625 5.8235 5.8235 5.9550 5.9550 6.0951 6.0951 7.5971 7.5971 7.6426 7.6426 7.6873 7.6873 7.8388 7.8388 7.9550 7.9550 7.9984 7.9984 8.0309 8.0309 8.0870 8.0870 8.1763 8.1763 8.2172 8.2172 8.2396 8.2396 8.2634 8.2634 9.0114 9.0114 9.1777 9.1777 9.2158 9.2158 9.2392 9.2392 9.4206 9.4206 9.4450 9.4450 9.5225 9.5225 9.5769 9.5769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8605 0.8605 0.2336 0.2336 0.0557 0.0557 0.0101 0.0101 0.0000 0.0000 0.0000 0.0000 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 ( 6039 PWs) bands (ev): -10.4012 -10.4012 -10.2159 -10.2159 -10.0061 -10.0061 -9.8928 -9.8928 -9.8720 -9.8720 -9.8074 -9.8074 -9.8008 -9.8008 -9.7847 -9.7847 -0.1828 -0.1828 0.0421 0.0421 0.0872 0.0872 0.1443 0.1443 0.3953 0.3953 0.5227 0.5227 0.6644 0.6644 0.7187 0.7187 0.8556 0.8556 0.8589 0.8589 2.3498 2.3498 2.5791 2.5791 3.2107 3.2107 3.2429 3.2429 3.6148 3.6148 3.6947 3.6947 3.7922 3.7922 3.9527 3.9527 4.3435 4.3435 4.3743 4.3743 4.4006 4.4006 4.4429 4.4429 4.4793 4.4793 4.6540 4.6540 4.7903 4.7903 4.8647 4.8647 5.3940 5.3940 5.4350 5.4350 5.5677 5.5677 5.7210 5.7210 5.7704 5.7704 6.0134 6.0134 6.0604 6.0604 6.2517 6.2517 7.4960 7.4960 7.5935 7.5935 7.7990 7.7990 7.8410 7.8410 7.8737 7.8737 7.9568 7.9568 8.0313 8.0313 8.0680 8.0680 8.1212 8.1212 8.1747 8.1747 8.1885 8.1885 8.2400 8.2400 9.1324 9.1324 9.2974 9.2974 9.3258 9.3258 9.3423 9.3423 9.4100 9.4100 9.4169 9.4169 9.4712 9.4712 9.6145 9.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9972 0.9972 0.8739 0.8739 0.7152 0.7152 0.0540 0.0540 0.0000 0.0000 0.0000 0.0000 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 ( 6036 PWs) bands (ev): -10.3632 -10.3632 -10.1588 -10.1588 -10.0590 -10.0590 -9.9936 -9.9936 -9.8257 -9.8257 -9.8191 -9.8191 -9.7962 -9.7962 -9.7716 -9.7716 -0.1772 -0.1772 -0.0174 -0.0174 0.1033 0.1033 0.1321 0.1321 0.3989 0.3989 0.5336 0.5336 0.6912 0.6912 0.7292 0.7292 0.8147 0.8147 0.8476 0.8476 2.5090 2.5090 2.5727 2.5727 3.1642 3.1642 3.2775 3.2775 3.6348 3.6348 3.6549 3.6549 3.9288 3.9288 4.1930 4.1930 4.2448 4.2448 4.2894 4.2894 4.3760 4.3760 4.4734 4.4734 4.6003 4.6003 4.6858 4.6858 4.8522 4.8522 4.9469 4.9469 5.3135 5.3135 5.4262 5.4262 5.4963 5.4963 5.5910 5.5910 5.6625 5.6625 5.8235 5.8235 5.9550 5.9550 6.0951 6.0951 7.5971 7.5971 7.6426 7.6426 7.6873 7.6873 7.8388 7.8388 7.9550 7.9550 7.9984 7.9984 8.0309 8.0309 8.0870 8.0870 8.1763 8.1763 8.2172 8.2172 8.2396 8.2396 8.2634 8.2634 9.0114 9.0114 9.1777 9.1777 9.2158 9.2158 9.2392 9.2392 9.4206 9.4206 9.4450 9.4450 9.5225 9.5225 9.5769 9.5769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8605 0.8605 0.2336 0.2336 0.0557 0.0557 0.0101 0.0101 0.0000 0.0000 0.0000 0.0000 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 ( 6034 PWs) bands (ev): -10.2809 -10.2809 -10.2397 -10.2397 -10.0674 -10.0674 -9.9282 -9.9282 -9.9139 -9.9139 -9.8272 -9.8272 -9.7676 -9.7676 -9.7661 -9.7661 -0.1737 -0.1737 -0.0317 -0.0317 0.0937 0.0937 0.1252 0.1252 0.4080 0.4080 0.5137 0.5137 0.7241 0.7241 0.7599 0.7599 0.7965 0.7965 0.8117 0.8117 2.4998 2.4998 2.6112 2.6112 3.2032 3.2032 3.3695 3.3695 3.6151 3.6151 3.7667 3.7667 3.8861 3.8861 4.2134 4.2134 4.3434 4.3434 4.4035 4.4035 4.4153 4.4153 4.4949 4.4949 4.5111 4.5111 4.6826 4.6826 4.7813 4.7813 5.0241 5.0241 5.1185 5.1185 5.1738 5.1738 5.4443 5.4443 5.6641 5.6641 5.6996 5.6996 5.7945 5.7945 5.8890 5.8890 6.0968 6.0968 7.5230 7.5230 7.6253 7.6253 7.7925 7.7925 7.8001 7.8001 7.9758 7.9758 8.0437 8.0437 8.0532 8.0532 8.1281 8.1281 8.1858 8.1858 8.2447 8.2447 8.2455 8.2455 8.2660 8.2660 8.9268 8.9268 8.9964 8.9964 9.1534 9.1534 9.1576 9.1576 9.4867 9.4867 9.5005 9.5005 9.5232 9.5232 9.6195 9.6195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.7538 0.7538 0.0388 0.0388 0.0367 0.0367 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 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 8.2010 ev ! total energy = -704.37953383 Ry Harris-Foulkes estimate = -704.37953383 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -116.54530478 Ry hartree contribution = 152.14338479 Ry xc contribution = -227.54293047 Ry ewald contribution = -512.43243399 Ry smearing contrib. (-TS) = -0.00224938 Ry convergence has been achieved in 23 iterations Writing output data file CdxFeO2x2.save init_run : 4.21s CPU 4.48s WALL ( 1 calls) electrons : 199.11s CPU 208.99s WALL ( 1 calls) Called by init_run: wfcinit : 3.38s CPU 3.46s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 159.62s CPU 162.38s WALL ( 23 calls) sum_band : 33.33s CPU 36.63s WALL ( 23 calls) v_of_rho : 0.47s CPU 0.47s WALL ( 24 calls) v_h : 0.03s CPU 0.04s WALL ( 24 calls) v_xc : 0.44s CPU 0.43s WALL ( 24 calls) newd : 5.40s CPU 9.01s WALL ( 24 calls) mix_rho : 0.26s CPU 0.27s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.40s WALL ( 893 calls) cegterg : 153.86s CPU 155.40s WALL ( 437 calls) Called by sum_band: sum_band:bec : 3.72s CPU 3.74s WALL ( 437 calls) addusdens : 4.43s CPU 7.50s WALL ( 23 calls) Called by *egterg: h_psi : 101.67s CPU 102.85s WALL ( 1478 calls) s_psi : 8.99s CPU 9.01s WALL ( 1478 calls) g_psi : 0.13s CPU 0.16s WALL ( 1022 calls) cdiaghg : 30.38s CPU 30.75s WALL ( 1459 calls) cegterg:over : 5.36s CPU 5.38s WALL ( 1022 calls) cegterg:upda : 3.73s CPU 3.76s WALL ( 1022 calls) cegterg:last : 1.86s CPU 1.82s WALL ( 437 calls) cdiaghg:chol : 1.76s CPU 1.89s WALL ( 1459 calls) cdiaghg:inve : 1.42s CPU 1.43s WALL ( 1459 calls) cdiaghg:para : 2.45s CPU 2.54s WALL ( 2918 calls) Called by h_psi: h_psi:vloc : 82.80s CPU 83.95s WALL ( 1478 calls) h_psi:vnl : 18.59s CPU 18.60s WALL ( 1478 calls) add_vuspsi : 9.73s CPU 9.79s WALL ( 1478 calls) General routines calbec : 12.46s CPU 12.39s WALL ( 1915 calls) fft : 1.37s CPU 1.41s WALL ( 728 calls) ffts : 0.06s CPU 0.05s WALL ( 188 calls) fftw : 88.49s CPU 89.63s WALL ( 633656 calls) interpolate : 0.30s CPU 0.30s WALL ( 188 calls) Parallel routines fft_scatter : 27.13s CPU 27.40s WALL ( 634572 calls) PWSCF : 3m27.92s CPU 3m41.28s WALL This run was terminated on: 16:47:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=