Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:49:35 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 72 45 12 3314 1651 246 Max 73 46 13 3321 1676 251 Sum 2601 1649 465 119389 59895 8965 bravais-lattice index = 14 lattice parameter (alat) = 10.1724 a.u. unit-cell volume = 1253.4393 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.172395 celldm(2)= 1.000000 celldm(3)= 1.190786 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.190786 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.839782 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 1.00) Rb 9.00 85.46780 Rb( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2099454), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4198908), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2099454), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.4198908), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2099454), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.4198908), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.2099454), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.4198908), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.2099454), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.4198908), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.2099454), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.4198908), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 119389 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 59895 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 434, 108) NL pseudopotentials 0.82 Mb ( 217, 248) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.03 Mb ( 3316) G-vector shells 0.01 Mb ( 1658) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 434, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 0.82 Mb ( 248, 2, 108) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 89.95323, renormalised to 90.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 65.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 11.3 secs total energy = -629.99237199 Ry Harris-Foulkes estimate = -631.64420789 Ry estimated scf accuracy < 2.15068677 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 3.2 total cpu time spent up to now is 18.6 secs total energy = -626.48370598 Ry Harris-Foulkes estimate = -634.48995519 Ry estimated scf accuracy < 34.92681085 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 3.7 total cpu time spent up to now is 25.7 secs total energy = -631.16133741 Ry Harris-Foulkes estimate = -631.43595290 Ry estimated scf accuracy < 0.98783294 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 2.6 total cpu time spent up to now is 31.1 secs total energy = -631.19437822 Ry Harris-Foulkes estimate = -631.25036255 Ry estimated scf accuracy < 0.35157977 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-04, avg # of iterations = 1.9 total cpu time spent up to now is 36.0 secs total energy = -631.17775611 Ry Harris-Foulkes estimate = -631.20769685 Ry estimated scf accuracy < 0.13958587 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 3.0 total cpu time spent up to now is 41.3 secs total energy = -631.17572033 Ry Harris-Foulkes estimate = -631.18521565 Ry estimated scf accuracy < 0.04040171 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 2.7 total cpu time spent up to now is 46.8 secs total energy = -631.17641537 Ry Harris-Foulkes estimate = -631.17858265 Ry estimated scf accuracy < 0.00554991 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-06, avg # of iterations = 5.4 total cpu time spent up to now is 54.1 secs total energy = -631.17743152 Ry Harris-Foulkes estimate = -631.17745632 Ry estimated scf accuracy < 0.00006440 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-08, avg # of iterations = 3.0 total cpu time spent up to now is 60.7 secs total energy = -631.17744629 Ry Harris-Foulkes estimate = -631.17744940 Ry estimated scf accuracy < 0.00000989 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 2.0 total cpu time spent up to now is 65.8 secs total energy = -631.17744731 Ry Harris-Foulkes estimate = -631.17744741 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-10, avg # of iterations = 2.8 total cpu time spent up to now is 71.7 secs total energy = -631.17744735 Ry Harris-Foulkes estimate = -631.17744738 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-11, avg # of iterations = 2.0 total cpu time spent up to now is 76.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7503 PWs) bands (ev): -21.5649 -21.5649 -21.4520 -21.4520 -19.3544 -19.3544 -18.7873 -18.7873 -18.7820 -18.7820 -18.7356 -18.7356 -18.6213 -18.6213 -18.4645 -18.4645 -18.3538 -18.3538 -18.3200 -18.3200 -6.4028 -6.4028 -6.0780 -6.0780 -5.6799 -5.6799 -5.3104 -5.3104 -5.2405 -5.2405 -5.1172 -5.1172 -3.0393 -3.0393 -2.2812 -2.2812 -2.0018 -2.0018 -1.9342 -1.9342 -1.6648 -1.6648 -1.6542 -1.6542 -1.6167 -1.6167 -1.3554 -1.3554 -1.3349 -1.3349 -0.7650 -0.7650 -0.1233 -0.1233 -0.0841 -0.0841 0.1116 0.1116 0.3691 0.3691 0.3830 0.3830 0.4195 0.4195 0.7163 0.7163 0.7327 0.7327 0.7453 0.7453 0.7970 0.7970 0.8138 0.8138 0.8406 0.8406 1.2184 1.2184 1.2391 1.2391 3.2467 3.2467 3.8290 3.8290 3.8703 3.8703 3.9429 3.9429 4.1817 4.1817 4.2435 4.2435 4.5409 4.5409 5.2164 5.2164 6.3154 6.3154 6.5036 6.5036 8.4761 8.4761 10.3044 10.3044 11.3153 11.3153 11.7051 11.7051 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 0.1748 0.1748 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 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 0.2099 ( 7471 PWs) bands (ev): -21.5637 -21.5637 -21.4519 -21.4519 -19.3548 -19.3548 -18.7872 -18.7872 -18.7819 -18.7819 -18.7357 -18.7357 -18.5880 -18.5880 -18.4499 -18.4499 -18.3713 -18.3713 -18.3560 -18.3560 -6.4067 -6.4067 -6.0764 -6.0764 -5.6865 -5.6865 -5.3144 -5.3144 -5.2375 -5.2375 -5.1173 -5.1173 -3.0247 -3.0247 -2.2812 -2.2812 -1.7922 -1.7922 -1.7346 -1.7346 -1.6726 -1.6726 -1.6631 -1.6631 -1.6024 -1.6024 -1.2923 -1.2923 -1.2814 -1.2814 -0.8759 -0.8759 -0.2042 -0.2042 -0.1150 -0.1150 -0.0700 -0.0700 0.3026 0.3026 0.3280 0.3280 0.4109 0.4109 0.5025 0.5025 0.7153 0.7153 0.7387 0.7387 0.7695 0.7695 0.8103 0.8103 0.8433 0.8433 1.2293 1.2293 1.2451 1.2451 3.2468 3.2468 3.8286 3.8286 3.8617 3.8617 3.9350 3.9350 4.1905 4.1905 4.2503 4.2503 4.5419 4.5419 5.3308 5.3308 6.4803 6.4803 6.5037 6.5037 8.8576 8.8576 10.3298 10.3298 11.1509 11.1509 11.6477 11.6477 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 0.1001 0.1001 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4199 ( 7564 PWs) bands (ev): -21.5625 -21.5625 -21.4518 -21.4518 -19.3553 -19.3553 -18.7872 -18.7872 -18.7819 -18.7819 -18.7359 -18.7359 -18.5382 -18.5382 -18.4160 -18.4160 -18.4085 -18.4085 -18.4082 -18.4082 -6.4106 -6.4106 -6.0748 -6.0748 -5.6931 -5.6931 -5.3185 -5.3185 -5.2344 -5.2344 -5.1174 -5.1174 -3.0121 -3.0121 -2.2812 -2.2812 -1.6802 -1.6802 -1.6716 -1.6716 -1.5882 -1.5882 -1.4175 -1.4175 -1.3983 -1.3983 -1.2244 -1.2244 -1.2242 -1.2242 -1.1408 -1.1408 -0.6491 -0.6491 -0.1061 -0.1061 -0.0557 -0.0557 0.2279 0.2279 0.2538 0.2538 0.2671 0.2671 0.4022 0.4022 0.7088 0.7088 0.7343 0.7343 0.7700 0.7700 0.8071 0.8071 0.8446 0.8446 1.2381 1.2381 1.2501 1.2501 3.2467 3.2467 3.8280 3.8280 3.8527 3.8527 3.9270 3.9270 4.1990 4.1990 4.2570 4.2570 4.5429 4.5429 5.4354 5.4354 6.5036 6.5036 6.6415 6.6415 9.4589 9.4589 10.3518 10.3518 10.6674 10.6674 11.5882 11.5883 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 0.0561 0.0561 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 7479 PWs) bands (ev): -21.5525 -21.5525 -21.4610 -21.4610 -19.3121 -19.3121 -18.8733 -18.8733 -18.7797 -18.7797 -18.7393 -18.7393 -18.5789 -18.5789 -18.4730 -18.4730 -18.3503 -18.3503 -18.3229 -18.3229 -6.3651 -6.3651 -6.1035 -6.1035 -5.6246 -5.6246 -5.3222 -5.3222 -5.2632 -5.2632 -5.1692 -5.1692 -2.9063 -2.9063 -2.2155 -2.2155 -1.9986 -1.9986 -1.9094 -1.9094 -1.7604 -1.7604 -1.7083 -1.7083 -1.4638 -1.4638 -1.2882 -1.2882 -1.2634 -1.2634 -0.8403 -0.8403 -0.3471 -0.3471 -0.0295 -0.0295 0.0959 0.0959 0.2689 0.2689 0.3355 0.3355 0.5006 0.5006 0.6178 0.6178 0.6304 0.6304 0.6978 0.6978 0.7482 0.7482 0.8060 0.8060 0.8784 0.8784 1.1916 1.1916 1.2150 1.2150 3.4078 3.4078 3.8995 3.8995 3.9589 3.9589 4.0040 4.0040 4.1494 4.1494 4.2175 4.2175 4.5664 4.5664 5.3769 5.3769 6.2580 6.2580 6.2778 6.2778 8.8531 8.8531 10.5982 10.5982 11.4575 11.4575 11.6979 11.6979 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 0.6959 0.6959 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.2099 ( 7492 PWs) bands (ev): -21.5515 -21.5515 -21.4609 -21.4609 -19.3114 -19.3114 -18.8685 -18.8685 -18.7797 -18.7797 -18.7392 -18.7392 -18.5514 -18.5514 -18.4572 -18.4572 -18.3701 -18.3701 -18.3582 -18.3582 -6.3674 -6.3674 -6.1014 -6.1014 -5.6287 -5.6287 -5.3235 -5.3235 -5.2594 -5.2594 -5.1678 -5.1678 -2.8927 -2.8927 -2.2163 -2.2163 -1.8485 -1.8485 -1.7242 -1.7242 -1.7177 -1.7177 -1.7103 -1.7103 -1.4502 -1.4502 -1.2581 -1.2581 -1.2152 -1.2152 -0.9252 -0.9252 -0.3351 -0.3351 -0.1914 -0.1914 -0.1559 -0.1559 0.2447 0.2447 0.3213 0.3213 0.4764 0.4764 0.6132 0.6132 0.6276 0.6276 0.6614 0.6614 0.7003 0.7003 0.7512 0.7512 0.8935 0.8935 1.1806 1.1806 1.2057 1.2057 3.4077 3.4077 3.8839 3.8839 3.9460 3.9460 4.0023 4.0023 4.1526 4.1526 4.2193 4.2193 4.5674 4.5674 5.4936 5.4936 6.2779 6.2779 6.4097 6.4097 9.2030 9.2030 10.6232 10.6232 11.2812 11.2812 11.7157 11.7157 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 0.6426 0.6426 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.4199 ( 7502 PWs) bands (ev): -21.5505 -21.5505 -21.4608 -21.4608 -19.3108 -19.3108 -18.8640 -18.8640 -18.7796 -18.7796 -18.7392 -18.7392 -18.5048 -18.5048 -18.4196 -18.4196 -18.4122 -18.4122 -18.4118 -18.4118 -6.3696 -6.3696 -6.0994 -6.0994 -5.6329 -5.6329 -5.3249 -5.3249 -5.2555 -5.2555 -5.1666 -5.1666 -2.8810 -2.8810 -2.2171 -2.2171 -1.8020 -1.8020 -1.7224 -1.7224 -1.4390 -1.4390 -1.4160 -1.4160 -1.3981 -1.3981 -1.2686 -1.2686 -1.1614 -1.1614 -1.1231 -1.1231 -0.5723 -0.5723 -0.3470 -0.3470 -0.3128 -0.3128 0.2091 0.2091 0.3039 0.3039 0.4509 0.4509 0.5213 0.5213 0.6144 0.6144 0.6672 0.6672 0.6920 0.6920 0.7534 0.7534 0.9088 0.9088 1.1616 1.1616 1.2075 1.2075 3.4077 3.4077 3.8670 3.8670 3.9338 3.9338 4.0013 4.0013 4.1558 4.1558 4.2216 4.2216 4.5683 4.5683 5.6014 5.6014 6.2781 6.2781 6.5570 6.5570 9.7758 9.7758 10.6445 10.6445 10.7918 10.7918 11.7602 11.7602 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 0.5869 0.5869 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 7511 PWs) bands (ev): -21.5216 -21.5216 -21.4865 -21.4865 -19.1957 -19.1957 -19.0348 -19.0348 -18.7672 -18.7672 -18.7516 -18.7516 -18.5297 -18.5297 -18.4957 -18.4957 -18.3414 -18.3414 -18.3310 -18.3310 -6.2736 -6.2736 -6.1743 -6.1743 -5.4813 -5.4813 -5.3325 -5.3325 -5.3154 -5.3154 -5.3003 -5.3003 -2.5758 -2.5758 -2.2080 -2.2080 -2.0250 -2.0250 -1.8629 -1.8629 -1.8411 -1.8411 -1.8319 -1.8319 -1.1407 -1.1407 -1.0555 -1.0555 -1.0306 -1.0306 -0.9824 -0.9824 -0.7238 -0.7238 -0.3686 -0.3686 0.0469 0.0469 0.0708 0.0708 0.2750 0.2750 0.3348 0.3348 0.5293 0.5293 0.5782 0.5782 0.7771 0.7771 0.8423 0.8423 0.8988 0.8988 0.9478 0.9478 1.0907 1.0907 1.1216 1.1216 3.7231 3.7231 3.9746 3.9746 3.9912 3.9912 4.0430 4.0430 4.0695 4.0695 4.1452 4.1452 4.9921 4.9921 5.6949 5.6949 5.7306 5.7306 6.0622 6.0622 9.8123 9.8123 10.9430 10.9430 11.4238 11.4238 11.9071 11.9071 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 0.9998 0.9998 0.9988 0.9988 0.7569 0.7569 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.2099 ( 7489 PWs) bands (ev): -21.5209 -21.5209 -21.4863 -21.4863 -19.1925 -19.1925 -19.0293 -19.0293 -18.7671 -18.7671 -18.7515 -18.7515 -18.5067 -18.5067 -18.4767 -18.4767 -18.3670 -18.3670 -18.3627 -18.3627 -6.2728 -6.2728 -6.1720 -6.1720 -5.4809 -5.4809 -5.3291 -5.3291 -5.3143 -5.3143 -5.2936 -5.2936 -2.5599 -2.5599 -2.1793 -2.1793 -2.0187 -2.0187 -1.8392 -1.8392 -1.6976 -1.6976 -1.6923 -1.6923 -1.1877 -1.1877 -1.0647 -1.0647 -1.0249 -1.0249 -1.0037 -1.0037 -0.6995 -0.6995 -0.3642 -0.3642 -0.1863 -0.1863 -0.1705 -0.1705 0.3360 0.3360 0.3941 0.3941 0.5218 0.5218 0.5632 0.5632 0.7888 0.7888 0.8487 0.8487 0.8763 0.8763 0.8966 0.8966 1.0531 1.0531 1.0951 1.0951 3.7231 3.7231 3.9533 3.9533 3.9902 3.9902 4.0256 4.0256 4.0587 4.0587 4.1364 4.1364 4.9930 4.9930 5.6961 5.6961 5.8501 5.8501 6.1921 6.1921 10.0931 10.0931 11.1183 11.1183 11.4525 11.4525 11.6637 11.6637 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 0.9994 0.9994 0.8558 0.8558 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.4199 ( 7470 PWs) bands (ev): -21.5203 -21.5203 -21.4860 -21.4860 -19.1893 -19.1893 -19.0239 -19.0239 -18.7670 -18.7670 -18.7514 -18.7514 -18.4599 -18.4599 -18.4324 -18.4324 -18.4181 -18.4181 -18.4178 -18.4178 -6.2721 -6.2721 -6.1697 -6.1697 -5.4805 -5.4805 -5.3255 -5.3255 -5.3132 -5.3132 -5.2869 -5.2869 -2.5469 -2.5469 -2.1630 -2.1630 -2.0140 -2.0140 -1.8434 -1.8434 -1.4135 -1.4135 -1.4088 -1.4088 -1.2841 -1.2841 -1.1895 -1.1895 -1.0123 -1.0123 -0.9672 -0.9672 -0.6748 -0.6748 -0.4830 -0.4830 -0.4773 -0.4773 -0.3582 -0.3582 0.3799 0.3799 0.4071 0.4071 0.5393 0.5393 0.5671 0.5671 0.7830 0.7830 0.8129 0.8129 0.8858 0.8858 0.8950 0.8950 0.9880 0.9880 1.0931 1.0931 3.7228 3.7228 3.9267 3.9267 3.9891 3.9891 4.0100 4.0100 4.0487 4.0487 4.1303 4.1303 4.9938 4.9938 5.6967 5.6967 5.9635 5.9635 6.3169 6.3169 10.6247 10.6247 11.1336 11.1336 11.4481 11.4481 11.5995 11.5996 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 0.9997 0.9997 0.9031 0.9031 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 7492 PWs) bands (ev): -21.5421 -21.5421 -21.4679 -21.4679 -19.2742 -19.2742 -18.9079 -18.9079 -18.8046 -18.8046 -18.7453 -18.7453 -18.5555 -18.5555 -18.4797 -18.4797 -18.3474 -18.3474 -18.3253 -18.3253 -6.3448 -6.3448 -6.1322 -6.1322 -5.5757 -5.5757 -5.3268 -5.3268 -5.3210 -5.3210 -5.1522 -5.1522 -2.8475 -2.8475 -2.1167 -2.1167 -2.0926 -2.0926 -1.8833 -1.8833 -1.8638 -1.8638 -1.5747 -1.5747 -1.3376 -1.3376 -1.3126 -1.3126 -1.1034 -1.1034 -0.9444 -0.9444 -0.3041 -0.3041 -0.0854 -0.0854 0.0789 0.0789 0.1742 0.1742 0.3069 0.3069 0.3674 0.3674 0.5444 0.5444 0.5870 0.5870 0.6326 0.6326 0.7535 0.7535 0.8380 0.8380 0.9122 0.9122 1.1163 1.1163 1.2348 1.2348 3.5377 3.5377 3.8963 3.8963 3.9971 3.9971 4.0213 4.0213 4.0896 4.0896 4.2338 4.2338 4.5851 4.5851 5.5847 5.5847 5.8965 5.8965 6.3902 6.3902 9.1858 9.1858 10.7577 10.7577 11.6913 11.6914 11.9425 11.9425 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 0.9946 0.9946 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.2099 ( 7488 PWs) bands (ev): -21.5412 -21.5412 -21.4678 -21.4678 -19.2724 -19.2724 -18.9011 -18.9011 -18.8047 -18.8047 -18.7452 -18.7452 -18.5304 -18.5304 -18.4630 -18.4630 -18.3693 -18.3693 -18.3600 -18.3600 -6.3451 -6.3451 -6.1294 -6.1294 -5.5774 -5.5774 -5.3217 -5.3217 -5.3200 -5.3200 -5.1507 -5.1507 -2.8356 -2.8356 -2.0923 -2.0923 -2.0739 -2.0739 -1.7167 -1.7167 -1.7080 -1.7080 -1.5784 -1.5784 -1.3343 -1.3343 -1.2936 -1.2936 -1.0786 -1.0786 -1.0075 -1.0075 -0.4334 -0.4334 -0.1764 -0.1764 -0.0986 -0.0986 0.1747 0.1747 0.3042 0.3042 0.3800 0.3800 0.5096 0.5096 0.5332 0.5332 0.6090 0.6090 0.7770 0.7770 0.8545 0.8545 0.8741 0.8741 1.0767 1.0767 1.2193 1.2193 3.5376 3.5376 3.8801 3.8801 3.9921 3.9921 4.0021 4.0021 4.0902 4.0902 4.2277 4.2277 4.5897 4.5897 5.6973 5.6973 5.9336 5.9336 6.4946 6.4946 9.4910 9.4910 10.7807 10.7807 11.5054 11.5054 11.8828 11.8828 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 0.9944 0.9944 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.4199 ( 7488 PWs) bands (ev): -21.5403 -21.5403 -21.4677 -21.4677 -19.2707 -19.2707 -18.8944 -18.8944 -18.8049 -18.8049 -18.7452 -18.7452 -18.4838 -18.4838 -18.4220 -18.4220 -18.4160 -18.4160 -18.4155 -18.4155 -6.3455 -6.3455 -6.1265 -6.1265 -5.5792 -5.5792 -5.3204 -5.3204 -5.3153 -5.3153 -5.1492 -5.1492 -2.8253 -2.8253 -2.0927 -2.0927 -2.0553 -2.0553 -1.5820 -1.5820 -1.4174 -1.4174 -1.4028 -1.4028 -1.3094 -1.3094 -1.2972 -1.2972 -1.1314 -1.1314 -1.1227 -1.1227 -0.6529 -0.6529 -0.4846 -0.4846 -0.1108 -0.1108 0.1746 0.1746 0.2964 0.2964 0.3770 0.3770 0.4255 0.4255 0.5180 0.5180 0.6256 0.6256 0.8018 0.8018 0.8491 0.8491 0.8705 0.8705 1.0442 1.0442 1.2037 1.2037 3.5374 3.5374 3.8634 3.8634 3.9701 3.9701 4.0008 4.0008 4.0910 4.0910 4.2217 4.2217 4.5935 4.5935 5.8030 5.8030 5.9579 5.9579 6.6071 6.6071 9.9638 9.9638 10.8715 10.8715 10.9882 10.9882 11.8036 11.8037 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 0.9940 0.9940 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 7478 PWs) bands (ev): -21.5163 -21.5163 -21.4879 -21.4879 -19.1705 -19.1705 -19.0307 -19.0307 -18.7959 -18.7959 -18.7685 -18.7685 -18.5221 -18.5221 -18.4970 -18.4970 -18.3402 -18.3402 -18.3317 -18.3317 -6.2856 -6.2856 -6.2039 -6.2039 -5.4877 -5.4877 -5.4150 -5.4150 -5.2782 -5.2782 -5.1902 -5.1902 -2.6742 -2.6742 -2.4084 -2.4084 -1.8635 -1.8635 -1.8412 -1.8412 -1.7933 -1.7933 -1.5965 -1.5965 -1.2428 -1.2428 -1.1061 -1.1061 -0.9370 -0.9370 -0.8340 -0.8340 -0.5319 -0.5319 -0.3279 -0.3279 0.0021 0.0021 0.0477 0.0477 0.1784 0.1784 0.2146 0.2146 0.5412 0.5412 0.5946 0.5946 0.6593 0.6593 0.7340 0.7340 0.7527 0.7527 0.9526 0.9526 1.0882 1.0882 1.2035 1.2035 3.7800 3.7800 3.9311 3.9311 3.9546 3.9546 4.0083 4.0083 4.1206 4.1206 4.2049 4.2049 4.8142 4.8142 5.3376 5.3376 5.9779 5.9779 6.2847 6.2847 10.0302 10.0302 11.0834 11.0834 11.2106 11.2107 11.9068 11.9075 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 0.9499 0.9499 0.0373 0.0373 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.2099 ( 7481 PWs) bands (ev): -21.5158 -21.5158 -21.4877 -21.4877 -19.1663 -19.1663 -19.0241 -19.0241 -18.7957 -18.7957 -18.7682 -18.7682 -18.5002 -18.5002 -18.4781 -18.4781 -18.3669 -18.3669 -18.3635 -18.3635 -6.2828 -6.2828 -6.2000 -6.2000 -5.4833 -5.4833 -5.4077 -5.4077 -5.2760 -5.2760 -5.1877 -5.1877 -2.6628 -2.6628 -2.3908 -2.3908 -1.8209 -1.8209 -1.6875 -1.6875 -1.6757 -1.6757 -1.5936 -1.5936 -1.2887 -1.2887 -1.1747 -1.1747 -0.9215 -0.9215 -0.8518 -0.8518 -0.5983 -0.5983 -0.3160 -0.3160 -0.1507 -0.1507 -0.1479 -0.1479 0.2302 0.2302 0.2902 0.2902 0.5508 0.5508 0.6177 0.6177 0.6455 0.6455 0.7042 0.7042 0.7732 0.7732 0.8895 0.8895 1.0603 1.0603 1.1721 1.1721 3.7794 3.7794 3.9117 3.9117 3.9511 3.9511 3.9996 3.9996 4.0914 4.0914 4.1855 4.1855 4.8264 4.8264 5.3590 5.3590 6.0834 6.0834 6.3874 6.3874 10.2394 10.2394 11.1728 11.1728 11.2099 11.2099 11.6623 11.6623 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 0.9939 0.9939 0.1385 0.1385 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.4199 ( 7468 PWs) bands (ev): -21.5153 -21.5153 -21.4875 -21.4875 -19.1620 -19.1620 -19.0175 -19.0175 -18.7954 -18.7954 -18.7678 -18.7678 -18.4517 -18.4517 -18.4312 -18.4312 -18.4219 -18.4219 -18.4216 -18.4216 -6.2800 -6.2800 -6.1961 -6.1961 -5.4791 -5.4791 -5.4005 -5.4005 -5.2739 -5.2739 -5.1852 -5.1852 -2.6532 -2.6532 -2.3775 -2.3775 -1.8167 -1.8167 -1.6010 -1.6010 -1.4145 -1.4145 -1.4086 -1.4086 -1.3410 -1.3410 -1.2523 -1.2523 -0.9551 -0.9551 -0.9072 -0.9072 -0.7857 -0.7857 -0.3667 -0.3667 -0.3047 -0.3047 -0.2674 -0.2674 0.2730 0.2730 0.3410 0.3410 0.5666 0.5666 0.5787 0.5787 0.6703 0.6703 0.7180 0.7180 0.8165 0.8165 0.8300 0.8300 1.0263 1.0263 1.1360 1.1360 3.7785 3.7785 3.8909 3.8909 3.9463 3.9463 3.9918 3.9918 4.0637 4.0637 4.1668 4.1668 4.8364 4.8364 5.3758 5.3758 6.1854 6.1854 6.4898 6.4898 10.5434 10.5434 11.0899 11.0899 11.4066 11.4066 11.4540 11.4541 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 0.9992 0.9992 0.3880 0.3880 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000-0.0000 ( 7476 PWs) bands (ev): -21.5044 -21.5044 -21.4936 -21.4936 -19.1066 -19.1066 -19.0448 -19.0448 -18.8292 -18.8292 -18.8085 -18.8085 -18.5100 -18.5100 -18.5016 -18.5016 -18.3372 -18.3372 -18.3339 -18.3339 -6.2915 -6.2915 -6.2596 -6.2596 -5.4991 -5.4991 -5.4808 -5.4808 -5.1725 -5.1725 -5.1289 -5.1289 -2.7338 -2.7338 -2.6396 -2.6396 -1.8055 -1.8055 -1.8024 -1.8024 -1.4954 -1.4954 -1.4072 -1.4072 -1.2727 -1.2727 -1.2234 -1.2234 -0.6436 -0.6436 -0.5353 -0.5353 -0.3610 -0.3610 -0.2820 -0.2820 -0.0779 -0.0779 -0.0555 -0.0555 -0.0028 -0.0028 0.0192 0.0192 0.3986 0.3986 0.4873 0.4873 0.6287 0.6287 0.6433 0.6433 0.6976 0.6976 0.7593 0.7593 1.2024 1.2024 1.2414 1.2414 3.8500 3.8500 3.8850 3.8850 3.9224 3.9224 3.9459 3.9459 4.2093 4.2093 4.2423 4.2423 4.7180 4.7180 4.9022 4.9022 6.2966 6.2966 6.4148 6.4148 10.4306 10.4306 10.8430 10.8430 11.3475 11.3475 11.7149 11.7152 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 0.0271 0.0271 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.2099 ( 7471 PWs) bands (ev): -21.5042 -21.5042 -21.4934 -21.4934 -19.0999 -19.0999 -19.0364 -19.0364 -18.8296 -18.8296 -18.8083 -18.8083 -18.4901 -18.4901 -18.4827 -18.4827 -18.3662 -18.3662 -18.3650 -18.3650 -6.2855 -6.2855 -6.2534 -6.2534 -5.4898 -5.4898 -5.4706 -5.4706 -5.1701 -5.1701 -5.1261 -5.1261 -2.7256 -2.7256 -2.6294 -2.6294 -1.6575 -1.6575 -1.6539 -1.6539 -1.4899 -1.4899 -1.4022 -1.4022 -1.3619 -1.3619 -1.3202 -1.3202 -0.6310 -0.6310 -0.6120 -0.6120 -0.5098 -0.5098 -0.2192 -0.2192 -0.1195 -0.1195 -0.1141 -0.1141 -0.0755 -0.0755 0.0845 0.0845 0.4831 0.4831 0.5252 0.5252 0.5715 0.5715 0.6274 0.6274 0.7337 0.7337 0.7632 0.7632 1.1572 1.1572 1.1926 1.1926 3.8441 3.8441 3.8790 3.8790 3.9013 3.9013 3.9303 3.9303 4.1744 4.1744 4.2118 4.2118 4.7338 4.7338 4.9218 4.9218 6.3900 6.3900 6.5065 6.5065 10.5064 10.5064 10.8890 10.8890 11.1756 11.1756 11.2995 11.2995 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 0.2664 0.2664 0.0228 0.0228 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000-0.4199 ( 7454 PWs) bands (ev): -21.5039 -21.5039 -21.4932 -21.4932 -19.0931 -19.0931 -19.0279 -19.0279 -18.8299 -18.8299 -18.8080 -18.8080 -18.4383 -18.4383 -18.4313 -18.4313 -18.4280 -18.4280 -18.4279 -18.4279 -6.2797 -6.2797 -6.2472 -6.2472 -5.4805 -5.4805 -5.4604 -5.4604 -5.1676 -5.1676 -5.1232 -5.1232 -2.7184 -2.7184 -2.6205 -2.6205 -1.4981 -1.4981 -1.4387 -1.4387 -1.4189 -1.4189 -1.4069 -1.4069 -1.4036 -1.4036 -1.3961 -1.3961 -0.8261 -0.8261 -0.7605 -0.7605 -0.5997 -0.5997 -0.2246 -0.2246 -0.1748 -0.1748 -0.1625 -0.1625 -0.0769 -0.0769 0.1369 0.1369 0.4641 0.4641 0.5880 0.5880 0.5911 0.5911 0.6411 0.6411 0.7576 0.7576 0.8277 0.8277 1.0961 1.0961 1.1285 1.1285 3.8316 3.8316 3.8673 3.8673 3.8855 3.8855 3.9203 3.9203 4.1393 4.1393 4.1812 4.1812 4.7472 4.7472 4.9384 4.9384 6.4816 6.4816 6.5972 6.5972 10.5871 10.5871 10.9309 10.9309 11.0273 11.0273 11.1224 11.1224 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 0.8274 0.8274 0.1806 0.1806 0.0000 0.0000 0.0000 0.0000 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 4.1606 ev ! total energy = -631.17744736 Ry Harris-Foulkes estimate = -631.17744736 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -308.12352388 Ry hartree contribution = 212.46093085 Ry xc contribution = -176.83941522 Ry ewald contribution = -358.67451643 Ry smearing contrib. (-TS) = -0.00092268 Ry convergence has been achieved in 12 iterations Writing output data file RbFeF4.save init_run : 2.41s CPU 2.60s WALL ( 1 calls) electrons : 70.71s CPU 71.76s WALL ( 1 calls) Called by init_run: wfcinit : 1.96s CPU 2.02s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 59.21s CPU 60.07s WALL ( 12 calls) sum_band : 9.95s CPU 10.07s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 1.46s CPU 1.53s WALL ( 13 calls) mix_rho : 0.04s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.24s WALL ( 450 calls) cegterg : 56.52s CPU 57.23s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.22s CPU 1.24s WALL ( 216 calls) addusdens : 1.21s CPU 1.22s WALL ( 12 calls) Called by *egterg: h_psi : 33.60s CPU 34.11s WALL ( 896 calls) s_psi : 3.65s CPU 3.64s WALL ( 896 calls) g_psi : 0.09s CPU 0.08s WALL ( 662 calls) cdiaghg : 13.48s CPU 13.49s WALL ( 878 calls) cegterg:over : 2.39s CPU 2.36s WALL ( 662 calls) cegterg:upda : 1.78s CPU 1.93s WALL ( 662 calls) cegterg:last : 0.81s CPU 0.85s WALL ( 216 calls) cdiaghg:chol : 0.83s CPU 0.80s WALL ( 878 calls) cdiaghg:inve : 0.56s CPU 0.58s WALL ( 878 calls) cdiaghg:para : 0.95s CPU 1.05s WALL ( 1756 calls) Called by h_psi: h_psi:vloc : 26.64s CPU 27.13s WALL ( 896 calls) h_psi:vnl : 6.83s CPU 6.85s WALL ( 896 calls) add_vuspsi : 3.38s CPU 3.47s WALL ( 896 calls) General routines calbec : 4.91s CPU 4.74s WALL ( 1112 calls) fft : 0.11s CPU 0.13s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 30.28s CPU 30.76s WALL ( 272548 calls) interpolate : 0.05s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 10.28s CPU 10.62s WALL ( 273035 calls) PWSCF : 1m17.60s CPU 1m20.85s WALL This run was terminated on: 17:50:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=