Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:38: 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 78 77 21 2737 2685 393 Max 79 78 22 2739 2700 395 Sum 2815 2773 769 98549 96905 14163 bravais-lattice index = 14 lattice parameter (alat) = 11.2317 a.u. unit-cell volume = 1001.9065 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.231749 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Cs 9.00 132.90550 Cs( 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: 98549 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 96905 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 692, 70) NL pseudopotentials 1.31 Mb ( 346, 248) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2738) G-vector shells 0.00 Mb ( 623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.96 Mb ( 692, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.53 Mb ( 248, 2, 70) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 57.92255, renormalised to 58.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 91.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 10.8 secs total energy = -329.59801432 Ry Harris-Foulkes estimate = -331.60566216 Ry estimated scf accuracy < 2.48493802 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-03, avg # of iterations = 4.3 total cpu time spent up to now is 19.6 secs total energy = -327.17866490 Ry Harris-Foulkes estimate = -334.62937339 Ry estimated scf accuracy < 28.99043647 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-03, avg # of iterations = 4.8 total cpu time spent up to now is 28.2 secs total energy = -330.64118323 Ry Harris-Foulkes estimate = -331.40840583 Ry estimated scf accuracy < 3.19747710 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-03, avg # of iterations = 2.5 total cpu time spent up to now is 34.1 secs total energy = -331.05116824 Ry Harris-Foulkes estimate = -331.07330772 Ry estimated scf accuracy < 0.09193869 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 6.1 total cpu time spent up to now is 43.7 secs total energy = -331.09425575 Ry Harris-Foulkes estimate = -331.10220504 Ry estimated scf accuracy < 0.02264667 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-05, avg # of iterations = 1.9 total cpu time spent up to now is 49.3 secs total energy = -331.09114032 Ry Harris-Foulkes estimate = -331.09547277 Ry estimated scf accuracy < 0.00753309 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 4.6 total cpu time spent up to now is 58.2 secs total energy = -331.09683211 Ry Harris-Foulkes estimate = -331.09759662 Ry estimated scf accuracy < 0.00718373 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 1.0 total cpu time spent up to now is 63.4 secs total energy = -331.09575985 Ry Harris-Foulkes estimate = -331.09698275 Ry estimated scf accuracy < 0.00538912 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-06, avg # of iterations = 1.0 total cpu time spent up to now is 68.7 secs total energy = -331.09537966 Ry Harris-Foulkes estimate = -331.09593497 Ry estimated scf accuracy < 0.00230598 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-06, avg # of iterations = 4.1 total cpu time spent up to now is 75.6 secs total energy = -331.09575490 Ry Harris-Foulkes estimate = -331.09580107 Ry estimated scf accuracy < 0.00022213 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-07, avg # of iterations = 3.8 total cpu time spent up to now is 82.2 secs total energy = -331.09579497 Ry Harris-Foulkes estimate = -331.09580062 Ry estimated scf accuracy < 0.00006471 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 3.3 total cpu time spent up to now is 88.5 secs total energy = -331.09578701 Ry Harris-Foulkes estimate = -331.09580114 Ry estimated scf accuracy < 0.00003376 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-08, avg # of iterations = 3.9 total cpu time spent up to now is 95.8 secs total energy = -331.09579595 Ry Harris-Foulkes estimate = -331.09579637 Ry estimated scf accuracy < 0.00000178 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-09, avg # of iterations = 4.2 total cpu time spent up to now is 104.7 secs total energy = -331.09579707 Ry Harris-Foulkes estimate = -331.09579708 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-11, avg # of iterations = 4.0 total cpu time spent up to now is 113.1 secs total energy = -331.09579708 Ry Harris-Foulkes estimate = -331.09579709 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-11, avg # of iterations = 1.1 total cpu time spent up to now is 118.4 secs total energy = -331.09579708 Ry Harris-Foulkes estimate = -331.09579708 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 3.1 total cpu time spent up to now is 125.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12039 PWs) bands (ev): -13.7588 -13.7588 -13.1415 -13.1415 -10.9105 -10.9105 -10.3888 -10.3888 -10.3741 -10.3741 -10.3741 -10.3741 -2.6630 -2.6630 -1.9045 -1.9045 -1.2990 -1.2990 -1.2990 -1.2990 -0.4848 -0.4848 -0.4848 -0.4848 1.3838 1.3838 2.2702 2.2702 2.2784 2.2784 2.2784 2.2784 2.7376 2.7376 2.7376 2.7376 3.6130 3.6130 3.8054 3.8054 3.8054 3.8054 5.3639 5.3639 5.3814 5.3814 5.3814 5.3814 6.8014 6.8014 6.8014 6.8014 7.2492 7.2492 7.2492 7.2492 7.3160 7.3160 8.7845 8.7845 8.7845 8.7845 10.2543 10.2543 10.2543 10.2543 10.2625 10.2625 10.2883 10.2883 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 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 ( 12065 PWs) bands (ev): -13.7125 -13.7125 -13.1849 -13.1849 -10.8917 -10.8917 -10.4241 -10.4241 -10.3834 -10.3834 -10.3745 -10.3745 -2.6587 -2.6587 -2.0400 -2.0400 -1.3974 -1.3974 -1.1184 -1.1184 -0.4105 -0.4105 -0.3737 -0.3737 1.4589 1.4589 2.2165 2.2165 2.2740 2.2740 2.2792 2.2792 2.8826 2.8826 2.8959 2.8959 3.5163 3.5163 3.7006 3.7006 3.7922 3.7922 4.9904 4.9904 5.0059 5.0059 5.3787 5.3787 6.9243 6.9243 6.9865 6.9865 7.4596 7.4596 7.5111 7.5111 7.5583 7.5583 8.7406 8.7406 8.7504 8.7504 9.7969 9.7969 10.1297 10.1297 10.1623 10.1623 10.8937 10.8937 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 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 ( 12080 PWs) bands (ev): -13.6151 -13.6151 -13.2768 -13.2768 -10.8520 -10.8520 -10.5057 -10.5057 -10.3849 -10.3849 -10.3751 -10.3751 -2.6397 -2.6397 -2.1550 -2.1550 -1.5258 -1.5258 -0.8242 -0.8242 -0.4718 -0.4718 -0.2174 -0.2174 1.6087 1.6087 2.1011 2.1011 2.2750 2.2750 2.2802 2.2802 3.1668 3.1668 3.2042 3.2042 3.3762 3.3762 3.7310 3.7310 3.8134 3.8134 4.4030 4.4030 4.4193 4.4193 5.3834 5.3834 6.9918 6.9918 7.0834 7.0834 8.0107 8.0107 8.0803 8.0803 8.1401 8.1401 8.5440 8.5440 8.5785 8.5785 9.0356 9.0356 9.9354 9.9354 9.9857 9.9857 11.2824 11.2824 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 0.0001 0.0001 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 ( 12065 PWs) bands (ev): -13.7125 -13.7125 -13.1849 -13.1849 -10.8917 -10.8917 -10.4241 -10.4241 -10.3834 -10.3834 -10.3745 -10.3745 -2.6587 -2.6587 -2.0400 -2.0400 -1.3974 -1.3974 -1.1184 -1.1184 -0.4105 -0.4105 -0.3737 -0.3737 1.4589 1.4589 2.2165 2.2165 2.2740 2.2740 2.2792 2.2792 2.8826 2.8826 2.8959 2.8959 3.5163 3.5163 3.7006 3.7006 3.7922 3.7922 4.9904 4.9904 5.0059 5.0059 5.3787 5.3787 6.9243 6.9243 6.9865 6.9865 7.4596 7.4596 7.5111 7.5111 7.5583 7.5583 8.7406 8.7406 8.7504 8.7504 9.7969 9.7969 10.1297 10.1297 10.1623 10.1623 10.8937 10.8937 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 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 ( 12103 PWs) bands (ev): -13.6959 -13.6959 -13.2005 -13.2005 -10.8814 -10.8814 -10.4402 -10.4402 -10.3842 -10.3842 -10.3770 -10.3770 -2.6533 -2.6533 -2.0999 -2.0999 -1.3429 -1.3429 -1.1392 -1.1392 -0.3542 -0.3542 -0.3529 -0.3529 1.4816 1.4816 2.1941 2.1941 2.2756 2.2756 2.2798 2.2798 2.9033 2.9033 2.9537 2.9537 3.3907 3.3907 3.7395 3.7395 3.8263 3.8263 4.8867 4.8867 5.1283 5.1283 5.1348 5.1348 6.9367 6.9367 7.2252 7.2252 7.3723 7.3723 7.5817 7.5817 7.6285 7.6285 8.6993 8.6993 8.7894 8.7894 9.9100 9.9100 9.9723 9.9723 10.0007 10.0007 11.0708 11.0708 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 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 ( 12131 PWs) bands (ev): -13.6078 -13.6078 -13.2836 -13.2836 -10.8354 -10.8354 -10.5259 -10.5259 -10.3843 -10.3843 -10.3765 -10.3765 -2.6186 -2.6186 -2.2292 -2.2292 -1.4218 -1.4218 -0.9415 -0.9415 -0.3902 -0.3902 -0.1925 -0.1925 1.6262 1.6262 2.0899 2.0899 2.2765 2.2765 2.2804 2.2804 3.1506 3.1506 3.1767 3.1767 3.2316 3.2316 3.7933 3.7933 3.8608 3.8608 4.3687 4.3687 4.7010 4.7010 5.0803 5.0803 7.1009 7.1009 7.3989 7.3989 7.6186 7.6186 8.0259 8.0259 8.0939 8.0939 8.5222 8.5222 8.7557 8.7557 9.2853 9.2853 9.7799 9.7799 9.8736 9.8736 10.9758 10.9758 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 0.0004 0.0004 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 ( 12120 PWs) bands (ev): -13.5586 -13.5586 -13.3306 -13.3306 -10.8116 -10.8116 -10.5686 -10.5686 -10.3832 -10.3832 -10.3742 -10.3742 -2.5996 -2.5996 -2.2491 -2.2491 -1.4788 -1.4788 -0.7632 -0.7632 -0.5470 -0.5470 -0.1346 -0.1346 1.7074 1.7074 2.0266 2.0266 2.2763 2.2763 2.2804 2.2804 3.2182 3.2182 3.2872 3.2872 3.3515 3.3515 3.7386 3.7386 3.9702 3.9702 4.2187 4.2187 4.3486 4.3486 5.0802 5.0802 7.1432 7.1432 7.4131 7.4131 8.0336 8.0336 8.0798 8.0798 8.3495 8.3495 8.5548 8.5548 8.6086 8.6086 8.8291 8.8291 9.7296 9.7296 9.8368 9.8368 11.0213 11.0213 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 0.9928 0.9928 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 ( 12062 PWs) bands (ev): -13.6451 -13.6451 -13.2482 -13.2482 -10.8591 -10.8591 -10.4899 -10.4899 -10.3831 -10.3831 -10.3747 -10.3747 -2.6360 -2.6360 -2.1608 -2.1608 -1.4509 -1.4509 -0.9586 -0.9586 -0.4194 -0.4194 -0.2369 -0.2369 1.5733 1.5733 2.1345 2.1345 2.2754 2.2754 2.2800 2.2800 3.0449 3.0449 3.1231 3.1231 3.3441 3.3441 3.6838 3.6838 3.8625 3.8625 4.5038 4.5038 4.8696 4.8696 5.1320 5.1320 7.0789 7.0789 7.2482 7.2482 7.5844 7.5844 7.7586 7.7586 8.0230 8.0230 8.5997 8.5997 8.7321 8.7321 9.4348 9.4348 9.8432 9.8432 10.0550 10.0550 11.3204 11.3204 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 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 ( 12080 PWs) bands (ev): -13.6151 -13.6151 -13.2768 -13.2768 -10.8520 -10.8520 -10.5057 -10.5057 -10.3849 -10.3849 -10.3751 -10.3751 -2.6397 -2.6397 -2.1550 -2.1550 -1.5258 -1.5258 -0.8242 -0.8242 -0.4718 -0.4718 -0.2174 -0.2174 1.6087 1.6087 2.1011 2.1011 2.2750 2.2750 2.2803 2.2803 3.1668 3.1668 3.2042 3.2042 3.3762 3.3762 3.7310 3.7310 3.8134 3.8134 4.4030 4.4030 4.4193 4.4193 5.3834 5.3834 6.9918 6.9918 7.0834 7.0834 8.0107 8.0107 8.0803 8.0803 8.1401 8.1401 8.5440 8.5440 8.5785 8.5785 9.0356 9.0356 9.9354 9.9354 9.9857 9.9857 11.2824 11.2825 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 0.0001 0.0001 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 ( 12131 PWs) bands (ev): -13.6078 -13.6078 -13.2836 -13.2836 -10.8354 -10.8354 -10.5259 -10.5259 -10.3843 -10.3843 -10.3765 -10.3765 -2.6186 -2.6186 -2.2292 -2.2292 -1.4218 -1.4218 -0.9415 -0.9415 -0.3902 -0.3902 -0.1925 -0.1925 1.6262 1.6262 2.0899 2.0899 2.2765 2.2765 2.2804 2.2804 3.1506 3.1506 3.1767 3.1767 3.2316 3.2316 3.7933 3.7933 3.8608 3.8608 4.3687 4.3687 4.7010 4.7010 5.0803 5.0803 7.1009 7.1009 7.3989 7.3989 7.6186 7.6186 8.0259 8.0259 8.0939 8.0939 8.5222 8.5222 8.7557 8.7557 9.2853 9.2853 9.7799 9.7799 9.8736 9.8736 10.9758 10.9758 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 0.0004 0.0004 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 ( 12126 PWs) bands (ev): -13.5378 -13.5378 -13.3510 -13.3510 -10.7757 -10.7757 -10.5998 -10.5998 -10.3857 -10.3857 -10.3828 -10.3828 -2.5645 -2.5645 -2.3706 -2.3706 -1.2578 -1.2578 -1.0658 -1.0658 -0.2144 -0.2144 -0.2097 -0.2097 1.7288 1.7288 2.0054 2.0054 2.2795 2.2795 2.2810 2.2810 3.0921 3.0921 3.1534 3.1534 3.3769 3.3769 3.8929 3.8929 3.9242 3.9242 4.0842 4.0842 4.7873 4.7873 4.7883 4.7883 7.2207 7.2207 7.4263 7.4263 7.9113 7.9113 8.1525 8.1525 8.1819 8.1819 8.4178 8.4178 8.9105 8.9105 9.3388 9.3388 9.4904 9.4904 9.5104 9.5104 10.7523 10.7523 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 0.4774 0.4774 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 ( 12094 PWs) bands (ev): -13.4715 -13.4715 -13.4157 -13.4157 -10.7280 -10.7280 -10.6635 -10.6635 -10.3844 -10.3844 -10.3781 -10.3781 -2.5278 -2.5278 -2.3951 -2.3951 -1.3342 -1.3342 -0.9417 -0.9417 -0.3919 -0.3919 -0.0974 -0.0974 1.8397 1.8397 1.9078 1.9078 2.2785 2.2785 2.2808 2.2808 3.1669 3.1669 3.1866 3.1866 3.6080 3.6080 3.6918 3.6918 3.9661 3.9661 4.1069 4.1069 4.5032 4.5032 4.7887 4.7887 7.2996 7.2996 7.6091 7.6091 8.0064 8.0064 8.0364 8.0364 8.4079 8.4079 8.4648 8.4648 8.8181 8.8181 8.9896 8.9896 9.4716 9.4716 9.5429 9.5429 10.8347 10.8347 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 0.6545 0.6545 0.0281 0.0281 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 ( 12120 PWs) bands (ev): -13.5586 -13.5586 -13.3306 -13.3306 -10.8116 -10.8116 -10.5686 -10.5686 -10.3832 -10.3832 -10.3742 -10.3742 -2.5996 -2.5996 -2.2491 -2.2491 -1.4788 -1.4788 -0.7632 -0.7632 -0.5470 -0.5470 -0.1346 -0.1346 1.7074 1.7074 2.0266 2.0266 2.2763 2.2763 2.2804 2.2804 3.2182 3.2182 3.2872 3.2872 3.3515 3.3515 3.7385 3.7385 3.9702 3.9702 4.2187 4.2187 4.3486 4.3486 5.0802 5.0802 7.1432 7.1432 7.4131 7.4131 8.0336 8.0336 8.0798 8.0798 8.3495 8.3495 8.5548 8.5548 8.6086 8.6086 8.8291 8.8291 9.7296 9.7296 9.8368 9.8368 11.0213 11.0213 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 0.9928 0.9928 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 ( 12131 PWs) bands (ev): -13.6078 -13.6078 -13.2836 -13.2836 -10.8354 -10.8354 -10.5259 -10.5259 -10.3843 -10.3843 -10.3765 -10.3765 -2.6186 -2.6186 -2.2292 -2.2292 -1.4218 -1.4218 -0.9415 -0.9415 -0.3902 -0.3902 -0.1925 -0.1925 1.6262 1.6262 2.0899 2.0899 2.2765 2.2765 2.2804 2.2804 3.1506 3.1506 3.1767 3.1767 3.2316 3.2316 3.7933 3.7933 3.8608 3.8608 4.3687 4.3687 4.7010 4.7010 5.0803 5.0803 7.1009 7.1009 7.3989 7.3989 7.6186 7.6186 8.0259 8.0259 8.0939 8.0939 8.5222 8.5222 8.7557 8.7557 9.2853 9.2853 9.7799 9.7799 9.8736 9.8736 10.9758 10.9758 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 0.0004 0.0004 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 ( 12062 PWs) bands (ev): -13.6451 -13.6451 -13.2482 -13.2482 -10.8591 -10.8591 -10.4899 -10.4899 -10.3831 -10.3831 -10.3747 -10.3747 -2.6360 -2.6360 -2.1608 -2.1608 -1.4509 -1.4509 -0.9586 -0.9586 -0.4194 -0.4194 -0.2369 -0.2369 1.5733 1.5733 2.1345 2.1345 2.2754 2.2754 2.2800 2.2800 3.0449 3.0449 3.1231 3.1231 3.3441 3.3441 3.6838 3.6838 3.8625 3.8625 4.5038 4.5038 4.8696 4.8696 5.1320 5.1320 7.0789 7.0789 7.2482 7.2482 7.5844 7.5844 7.7586 7.7586 8.0230 8.0230 8.5997 8.5997 8.7321 8.7321 9.4348 9.4348 9.8432 9.8432 10.0550 10.0550 11.3204 11.3204 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 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 ( 12140 PWs) bands (ev): -13.5185 -13.5185 -13.3693 -13.3693 -10.7699 -10.7699 -10.6197 -10.6197 -10.3822 -10.3822 -10.3761 -10.3761 -2.5578 -2.5578 -2.3340 -2.3340 -1.3997 -1.3997 -0.8665 -0.8665 -0.4672 -0.4672 -0.0992 -0.0992 1.7689 1.7689 1.9739 1.9739 2.2775 2.2775 2.2803 2.2803 3.1962 3.1962 3.2235 3.2235 3.4381 3.4381 3.7471 3.7471 4.0533 4.0533 4.0865 4.0865 4.5435 4.5435 4.7890 4.7890 7.3239 7.3239 7.6353 7.6353 7.7557 7.7557 8.1946 8.1946 8.2917 8.2917 8.4578 8.4578 8.7804 8.7804 8.9840 8.9840 9.5440 9.5440 9.6682 9.6682 10.9865 10.9866 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 0.9999 0.9999 0.0461 0.0461 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 ( 12120 PWs) bands (ev): -13.5586 -13.5586 -13.3306 -13.3306 -10.8116 -10.8116 -10.5686 -10.5686 -10.3831 -10.3831 -10.3742 -10.3742 -2.5996 -2.5996 -2.2491 -2.2491 -1.4788 -1.4788 -0.7632 -0.7632 -0.5470 -0.5470 -0.1346 -0.1346 1.7074 1.7074 2.0266 2.0266 2.2763 2.2763 2.2804 2.2804 3.2182 3.2182 3.2872 3.2872 3.3515 3.3515 3.7386 3.7386 3.9702 3.9702 4.2187 4.2187 4.3486 4.3486 5.0802 5.0802 7.1432 7.1432 7.4131 7.4131 8.0336 8.0336 8.0798 8.0798 8.3495 8.3495 8.5548 8.5548 8.6086 8.6086 8.8291 8.8291 9.7296 9.7296 9.8368 9.8368 11.0213 11.0213 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 0.9928 0.9928 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 ( 12140 PWs) bands (ev): -13.5185 -13.5185 -13.3693 -13.3693 -10.7699 -10.7699 -10.6197 -10.6197 -10.3822 -10.3822 -10.3761 -10.3761 -2.5578 -2.5578 -2.3340 -2.3340 -1.3997 -1.3997 -0.8665 -0.8665 -0.4672 -0.4672 -0.0992 -0.0992 1.7689 1.7689 1.9739 1.9739 2.2775 2.2775 2.2803 2.2803 3.1962 3.1962 3.2235 3.2235 3.4381 3.4381 3.7471 3.7471 4.0533 4.0533 4.0865 4.0865 4.5435 4.5435 4.7890 4.7890 7.3239 7.3239 7.6353 7.6353 7.7557 7.7557 8.1946 8.1946 8.2917 8.2917 8.4578 8.4578 8.7804 8.7804 8.9840 8.9840 9.5440 9.5440 9.6682 9.6682 10.9865 10.9865 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 0.9999 0.9999 0.0461 0.0461 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 ( 12094 PWs) bands (ev): -13.4715 -13.4715 -13.4157 -13.4157 -10.7280 -10.7280 -10.6635 -10.6635 -10.3844 -10.3844 -10.3781 -10.3781 -2.5278 -2.5278 -2.3951 -2.3951 -1.3342 -1.3342 -0.9417 -0.9417 -0.3919 -0.3919 -0.0974 -0.0974 1.8397 1.8397 1.9078 1.9078 2.2785 2.2785 2.2808 2.2808 3.1669 3.1669 3.1866 3.1866 3.6080 3.6080 3.6918 3.6918 3.9661 3.9661 4.1069 4.1069 4.5032 4.5032 4.7887 4.7887 7.2996 7.2996 7.6091 7.6091 8.0064 8.0064 8.0364 8.0364 8.4079 8.4079 8.4648 8.4648 8.8181 8.8181 8.9896 8.9896 9.4716 9.4716 9.5429 9.5429 10.8347 10.8347 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 0.6545 0.6545 0.0281 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4166 ev ! total energy = -331.09579708 Ry Harris-Foulkes estimate = -331.09579708 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -108.71014441 Ry hartree contribution = 95.78795790 Ry xc contribution = -103.69225119 Ry ewald contribution = -214.48105435 Ry smearing contrib. (-TS) = -0.00030503 Ry convergence has been achieved in 17 iterations Writing output data file CsFeO2.save init_run : 2.72s CPU 2.93s WALL ( 1 calls) electrons : 120.14s CPU 121.49s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 2.24s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 101.44s CPU 102.55s WALL ( 17 calls) sum_band : 14.42s CPU 14.53s WALL ( 17 calls) v_of_rho : 0.10s CPU 0.12s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.10s CPU 0.11s WALL ( 18 calls) newd : 4.15s CPU 4.18s WALL ( 18 calls) mix_rho : 0.14s CPU 0.13s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.62s WALL ( 665 calls) cegterg : 91.44s CPU 92.16s WALL ( 323 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.98s WALL ( 323 calls) addusdens : 0.72s CPU 0.71s WALL ( 17 calls) Called by *egterg: h_psi : 64.65s CPU 65.15s WALL ( 1440 calls) s_psi : 3.66s CPU 3.71s WALL ( 1440 calls) g_psi : 0.15s CPU 0.17s WALL ( 1098 calls) cdiaghg : 13.08s CPU 13.21s WALL ( 1421 calls) cegterg:over : 3.96s CPU 3.81s WALL ( 1098 calls) cegterg:upda : 3.56s CPU 3.69s WALL ( 1098 calls) cegterg:last : 1.14s CPU 1.11s WALL ( 323 calls) cdiaghg:chol : 0.76s CPU 0.80s WALL ( 1421 calls) cdiaghg:inve : 0.50s CPU 0.51s WALL ( 1421 calls) cdiaghg:para : 0.88s CPU 0.90s WALL ( 2842 calls) Called by h_psi: h_psi:vloc : 53.66s CPU 54.30s WALL ( 1440 calls) h_psi:vnl : 10.70s CPU 10.59s WALL ( 1440 calls) add_vuspsi : 5.93s CPU 6.02s WALL ( 1440 calls) General routines calbec : 6.36s CPU 6.17s WALL ( 1763 calls) fft : 0.22s CPU 0.22s WALL ( 542 calls) ffts : 0.05s CPU 0.05s WALL ( 140 calls) fftw : 60.17s CPU 60.81s WALL ( 292924 calls) interpolate : 0.11s CPU 0.12s WALL ( 140 calls) Parallel routines fft_scatter : 18.56s CPU 19.41s WALL ( 293606 calls) PWSCF : 2m 6.63s CPU 2m10.26s WALL This run was terminated on: 17:40:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=