Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 3:24: 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 26 7 2873 1159 171 Max 50 27 8 2880 1179 178 Sum 3569 1941 553 207087 83997 12531 bravais-lattice index = 14 lattice parameter (alat) = 11.8146 a.u. unit-cell volume = 2131.5698 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 11.814567 celldm(2)= 1.000000 celldm(3)= 1.292546 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 1.292546 ) 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 0.773667 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 N 5.00 14.00670 N( 1.00) I 7.00 126.90450 I( 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2578889), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.2578889), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.2578889), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.2578889), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.2578889), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.2578889), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 207087 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 83997 G-vectors FFT dimensions: ( 50, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 302, 96) NL pseudopotentials 0.66 Mb ( 151, 288) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2875) G-vector shells 0.01 Mb ( 1434) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.77 Mb ( 302, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.84 Mb ( 288, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.90840, renormalised to 80.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 70.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 9.8 secs total energy = -426.40887981 Ry Harris-Foulkes estimate = -427.07039211 Ry estimated scf accuracy < 0.93841992 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 5.1 total cpu time spent up to now is 15.8 secs total energy = -426.60539336 Ry Harris-Foulkes estimate = -426.97200999 Ry estimated scf accuracy < 0.72193901 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-04, avg # of iterations = 2.1 total cpu time spent up to now is 20.1 secs total energy = -426.76515747 Ry Harris-Foulkes estimate = -426.78720789 Ry estimated scf accuracy < 0.04771354 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-05, avg # of iterations = 5.2 total cpu time spent up to now is 25.7 secs total energy = -426.77651791 Ry Harris-Foulkes estimate = -426.77736037 Ry estimated scf accuracy < 0.00260773 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-06, avg # of iterations = 5.7 total cpu time spent up to now is 31.7 secs total energy = -426.77709547 Ry Harris-Foulkes estimate = -426.77713719 Ry estimated scf accuracy < 0.00011642 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.0 total cpu time spent up to now is 36.0 secs total energy = -426.77712509 Ry Harris-Foulkes estimate = -426.77712284 Ry estimated scf accuracy < 0.00000398 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-09, avg # of iterations = 2.2 total cpu time spent up to now is 40.3 secs total energy = -426.77712649 Ry Harris-Foulkes estimate = -426.77712614 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 45.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10569 PWs) bands (ev): -22.3451 -22.3451 -22.3245 -22.3245 -22.3126 -22.3126 -22.2963 -22.2963 -18.9329 -18.9329 -18.8972 -18.8972 -14.6729 -14.6729 -14.6727 -14.6727 -7.8614 -7.8614 -7.4526 -7.4526 -7.1521 -7.1521 -7.0992 -7.0992 -6.9997 -6.9997 -6.9765 -6.9765 -6.3587 -6.3587 -6.3453 -6.3453 -6.2523 -6.2523 -6.2403 -6.2403 -6.1407 -6.1407 -6.0630 -6.0630 -6.0628 -6.0628 -6.0504 -6.0504 -3.2690 -3.2690 -3.2029 -3.2029 -3.1932 -3.1932 -3.1810 -3.1810 -2.7962 -2.7962 -2.7572 -2.7572 -1.2189 -1.2189 -1.2042 -1.2042 1.3094 1.3094 1.7424 1.7424 1.9779 1.9779 2.2194 2.2194 2.4835 2.4835 2.6866 2.6866 2.7025 2.7025 2.7387 2.7387 2.9956 2.9956 3.1819 3.1819 7.2034 7.2034 7.6655 7.6655 7.8744 7.8744 8.0829 8.0829 8.0941 8.0941 8.1409 8.1409 8.1763 8.1763 8.3238 8.3238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2579 ( 10500 PWs) bands (ev): -22.3402 -22.3402 -22.3200 -22.3200 -22.3176 -22.3176 -22.3008 -22.3008 -18.9328 -18.9328 -18.8972 -18.8972 -14.6729 -14.6729 -14.6726 -14.6726 -7.8398 -7.8398 -7.4545 -7.4545 -7.1348 -7.1348 -7.1003 -7.1003 -7.0561 -7.0561 -6.9412 -6.9412 -6.3361 -6.3361 -6.3044 -6.3044 -6.2664 -6.2664 -6.2649 -6.2649 -6.1267 -6.1267 -6.1251 -6.1251 -6.0772 -6.0772 -6.0530 -6.0530 -3.2456 -3.2456 -3.2006 -3.2006 -3.1862 -3.1862 -3.1713 -3.1713 -2.7986 -2.7986 -2.7576 -2.7576 -1.2168 -1.2168 -1.2009 -1.2009 1.3009 1.3009 1.6916 1.6916 1.9782 1.9782 2.2426 2.2426 2.4223 2.4223 2.6653 2.6653 2.6990 2.6990 2.7425 2.7425 2.9958 2.9958 3.1890 3.1890 7.1140 7.1140 7.4888 7.4888 8.0672 8.0672 8.0777 8.0777 8.2966 8.2966 8.3013 8.3013 8.6748 8.6748 8.7893 8.7893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2500-0.0000 ( 10543 PWs) bands (ev): -22.3418 -22.3418 -22.3272 -22.3272 -22.3102 -22.3102 -22.2987 -22.2987 -18.9286 -18.9286 -18.9034 -18.9034 -14.6716 -14.6716 -14.6715 -14.6715 -7.8233 -7.8233 -7.5555 -7.5555 -7.1473 -7.1473 -7.0636 -7.0636 -7.0387 -7.0387 -6.9481 -6.9481 -6.3521 -6.3521 -6.3053 -6.3053 -6.2865 -6.2865 -6.2230 -6.2230 -6.1401 -6.1401 -6.0989 -6.0989 -6.0534 -6.0534 -6.0411 -6.0411 -3.2792 -3.2792 -3.2638 -3.2638 -3.2268 -3.2268 -3.1739 -3.1739 -2.6615 -2.6615 -2.6373 -2.6373 -1.2756 -1.2756 -1.2632 -1.2632 1.3786 1.3786 1.7398 1.7398 2.0380 2.0380 2.3848 2.3848 2.5099 2.5099 2.5619 2.5619 2.6572 2.6572 2.7103 2.7103 2.8684 2.8684 2.9328 2.9328 7.6052 7.6052 7.7884 7.7884 7.8712 7.8712 7.9162 7.9162 8.0486 8.0486 8.5665 8.5665 8.7096 8.7096 8.7370 8.7370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2500 0.2579 ( 10521 PWs) bands (ev): -22.3370 -22.3370 -22.3227 -22.3227 -22.3151 -22.3151 -22.3032 -22.3032 -18.9285 -18.9285 -18.9034 -18.9034 -14.6716 -14.6716 -14.6715 -14.6715 -7.8074 -7.8074 -7.5569 -7.5569 -7.1156 -7.1156 -7.0706 -7.0706 -7.0566 -7.0566 -6.9552 -6.9552 -6.3167 -6.3167 -6.2945 -6.2945 -6.2712 -6.2712 -6.2253 -6.2253 -6.1545 -6.1545 -6.1235 -6.1235 -6.1161 -6.1161 -6.0361 -6.0361 -3.2775 -3.2775 -3.2615 -3.2615 -3.2106 -3.2106 -3.1631 -3.1631 -2.6583 -2.6583 -2.6372 -2.6372 -1.2739 -1.2739 -1.2613 -1.2613 1.3823 1.3823 1.7028 1.7028 2.0749 2.0749 2.3327 2.3327 2.4688 2.4688 2.5254 2.5254 2.6574 2.6574 2.6972 2.6972 2.8816 2.8816 2.9564 2.9564 7.5054 7.5054 7.7080 7.7080 8.0070 8.0070 8.0197 8.0197 8.5756 8.5756 8.6740 8.6740 8.9016 8.9016 9.0972 9.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 10464 PWs) bands (ev): -22.3343 -22.3343 -22.3343 -22.3343 -22.3044 -22.3044 -22.3044 -22.3044 -18.9169 -18.9169 -18.9169 -18.9169 -14.6703 -14.6703 -14.6703 -14.6703 -7.7138 -7.7138 -7.7138 -7.7138 -7.1226 -7.1226 -7.1226 -7.1226 -6.9690 -6.9690 -6.9690 -6.9690 -6.3439 -6.3439 -6.3439 -6.3439 -6.1928 -6.1928 -6.1928 -6.1928 -6.1686 -6.1686 -6.1686 -6.1686 -6.0378 -6.0378 -6.0378 -6.0378 -3.3270 -3.3270 -3.3270 -3.3270 -3.1740 -3.1740 -3.1740 -3.1740 -2.5348 -2.5348 -2.5348 -2.5348 -1.3369 -1.3369 -1.3369 -1.3369 1.6036 1.6036 1.6036 1.6036 2.3879 2.3879 2.3879 2.3879 2.4907 2.4907 2.4907 2.4907 2.6316 2.6316 2.6316 2.6316 2.6545 2.6545 2.6545 2.6545 7.9072 7.9072 7.9072 7.9072 7.9547 7.9547 7.9547 7.9547 8.6063 8.6063 8.6063 8.6063 9.1690 9.1690 9.1690 9.1690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.0000-0.5000 0.2579 ( 10498 PWs) bands (ev): -22.3296 -22.3296 -22.3296 -22.3296 -22.3091 -22.3091 -22.3091 -22.3091 -18.9169 -18.9169 -18.9169 -18.9169 -14.6703 -14.6703 -14.6703 -14.6703 -7.7092 -7.7092 -7.7091 -7.7091 -7.0984 -7.0984 -7.0904 -7.0904 -6.9992 -6.9992 -6.9897 -6.9897 -6.3060 -6.3060 -6.3047 -6.3047 -6.2196 -6.2196 -6.2135 -6.2135 -6.1654 -6.1654 -6.1626 -6.1626 -6.0779 -6.0779 -6.0741 -6.0741 -3.3222 -3.3222 -3.3216 -3.3216 -3.1651 -3.1651 -3.1651 -3.1651 -2.5339 -2.5339 -2.5339 -2.5339 -1.3328 -1.3328 -1.3323 -1.3323 1.5812 1.5812 1.5830 1.5830 2.3344 2.3344 2.3368 2.3368 2.4236 2.4236 2.4489 2.4489 2.6499 2.6499 2.6718 2.6718 2.7173 2.7173 2.7175 2.7175 7.8724 7.8724 7.8739 7.8739 7.9927 7.9927 7.9976 7.9976 9.0888 9.0888 9.0984 9.0984 9.4197 9.4198 9.4220 9.4220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.2500 0.2500-0.0000 ( 10510 PWs) bands (ev): -22.3394 -22.3394 -22.3291 -22.3291 -22.3084 -22.3084 -22.3003 -22.3003 -18.9258 -18.9258 -18.9079 -18.9079 -14.6706 -14.6706 -14.6703 -14.6703 -7.8016 -7.8016 -7.6239 -7.6239 -7.1497 -7.1497 -7.0995 -7.0995 -6.9950 -6.9950 -6.9345 -6.9345 -6.3679 -6.3679 -6.3324 -6.3324 -6.2547 -6.2547 -6.1967 -6.1967 -6.1392 -6.1392 -6.1069 -6.1069 -6.0469 -6.0469 -6.0370 -6.0370 -3.3274 -3.3274 -3.2100 -3.2100 -3.1930 -3.1930 -3.1574 -3.1574 -2.7510 -2.7510 -2.5373 -2.5373 -1.3381 -1.3381 -1.2258 -1.2258 1.3339 1.3339 1.6675 1.6675 2.1684 2.1684 2.3524 2.3524 2.5043 2.5043 2.5716 2.5716 2.6107 2.6107 2.6737 2.6737 2.7750 2.7750 3.0810 3.0810 7.6238 7.6238 7.8016 7.8016 7.8495 7.8495 7.9891 7.9891 8.2506 8.2506 8.8332 8.8333 8.9944 8.9946 9.0903 9.0904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.2500 0.2500 0.2579 ( 10517 PWs) bands (ev): -22.3347 -22.3347 -22.3245 -22.3245 -22.3133 -22.3133 -22.3049 -22.3049 -18.9257 -18.9257 -18.9079 -18.9079 -14.6706 -14.6706 -14.6703 -14.6703 -7.7916 -7.7916 -7.6265 -7.6265 -7.1091 -7.1091 -7.0796 -7.0796 -7.0267 -7.0267 -6.9620 -6.9620 -6.3202 -6.3202 -6.2980 -6.2980 -6.2592 -6.2592 -6.1876 -6.1876 -6.1707 -6.1707 -6.1234 -6.1234 -6.1127 -6.1127 -6.0397 -6.0397 -3.3261 -3.3261 -3.2066 -3.2066 -3.1833 -3.1833 -3.1502 -3.1502 -2.7465 -2.7465 -2.5358 -2.5358 -1.3368 -1.3368 -1.2234 -1.2234 1.3489 1.3489 1.6401 1.6401 2.1770 2.1770 2.3109 2.3109 2.4424 2.4424 2.5472 2.5472 2.6275 2.6275 2.6877 2.6877 2.7942 2.7942 3.0690 3.0690 7.7376 7.7376 7.8428 7.8428 7.9502 7.9502 8.0037 8.0037 8.6106 8.6106 8.8146 8.8147 9.0348 9.0349 9.0836 9.0836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 10486 PWs) bands (ev): -22.3340 -22.3340 -22.3340 -22.3340 -22.3043 -22.3043 -22.3043 -22.3043 -18.9177 -18.9177 -18.9177 -18.9177 -14.6693 -14.6693 -14.6693 -14.6693 -7.7330 -7.7330 -7.7330 -7.7330 -7.1392 -7.1392 -7.1392 -7.1392 -6.9438 -6.9438 -6.9438 -6.9438 -6.3734 -6.3734 -6.3734 -6.3734 -6.1788 -6.1788 -6.1788 -6.1788 -6.1455 -6.1455 -6.1455 -6.1455 -6.0333 -6.0333 -6.0333 -6.0333 -3.2839 -3.2839 -3.2839 -3.2839 -3.1511 -3.1511 -3.1511 -3.1511 -2.6251 -2.6251 -2.6251 -2.6251 -1.2924 -1.2924 -1.2924 -1.2924 1.4485 1.4485 1.4485 1.4485 2.2907 2.2907 2.2907 2.2907 2.5739 2.5739 2.5739 2.5739 2.6362 2.6362 2.6362 2.6362 2.8843 2.8843 2.8843 2.8843 7.8127 7.8127 7.8127 7.8127 7.9747 7.9747 7.9747 7.9747 8.9309 8.9309 8.9310 8.9310 8.9929 8.9930 8.9930 8.9930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.2500-0.5000 0.2579 ( 10486 PWs) bands (ev): -22.3293 -22.3293 -22.3293 -22.3293 -22.3090 -22.3090 -22.3090 -22.3090 -18.9177 -18.9177 -18.9177 -18.9177 -14.6693 -14.6693 -14.6693 -14.6693 -7.7328 -7.7328 -7.7325 -7.7325 -7.1020 -7.1020 -7.0915 -7.0915 -6.9899 -6.9899 -6.9789 -6.9789 -6.3211 -6.3211 -6.3149 -6.3149 -6.2137 -6.2137 -6.2095 -6.2095 -6.1349 -6.1349 -6.1341 -6.1341 -6.0807 -6.0807 -6.0781 -6.0781 -3.2793 -3.2793 -3.2784 -3.2784 -3.1460 -3.1460 -3.1459 -3.1459 -2.6240 -2.6240 -2.6239 -2.6239 -1.2875 -1.2875 -1.2870 -1.2870 1.4269 1.4269 1.4288 1.4288 2.2344 2.2344 2.2477 2.2477 2.5736 2.5736 2.5972 2.5972 2.6428 2.6428 2.6476 2.6476 2.8954 2.8954 2.9128 2.9128 7.9177 7.9177 7.9177 7.9177 8.0178 8.0178 8.0218 8.0218 8.7373 8.7373 8.7375 8.7375 9.2365 9.2365 9.2412 9.2412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 10476 PWs) bands (ev): -22.3337 -22.3337 -22.3337 -22.3337 -22.3043 -22.3043 -22.3043 -22.3043 -18.9186 -18.9186 -18.9186 -18.9186 -14.6683 -14.6683 -14.6683 -14.6683 -7.7518 -7.7518 -7.7518 -7.7518 -7.1514 -7.1514 -7.1514 -7.1514 -6.9231 -6.9231 -6.9231 -6.9231 -6.3993 -6.3993 -6.3993 -6.3993 -6.1617 -6.1617 -6.1617 -6.1617 -6.1332 -6.1332 -6.1332 -6.1332 -6.0247 -6.0247 -6.0247 -6.0247 -3.2307 -3.2307 -3.2307 -3.2307 -3.1281 -3.1281 -3.1281 -3.1281 -2.7217 -2.7217 -2.7217 -2.7217 -1.2545 -1.2545 -1.2545 -1.2545 1.3374 1.3374 1.3374 1.3374 2.3281 2.3281 2.3281 2.3281 2.5142 2.5142 2.5142 2.5142 2.6217 2.6217 2.6217 2.6217 3.0936 3.0936 3.0936 3.0936 7.7994 7.7994 7.7994 7.7994 8.1910 8.1910 8.1910 8.1910 8.4596 8.4596 8.4596 8.4596 8.9499 8.9499 8.9499 8.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 =-0.5000-0.5000 0.2579 ( 10532 PWs) bands (ev): -22.3291 -22.3291 -22.3291 -22.3291 -22.3090 -22.3090 -22.3090 -22.3090 -18.9186 -18.9186 -18.9186 -18.9186 -14.6683 -14.6683 -14.6683 -14.6683 -7.7553 -7.7553 -7.7553 -7.7553 -7.0997 -7.0997 -7.0997 -7.0997 -6.9740 -6.9740 -6.9740 -6.9740 -6.3275 -6.3275 -6.3275 -6.3275 -6.2064 -6.2064 -6.2064 -6.2064 -6.1033 -6.1033 -6.1033 -6.1033 -6.0887 -6.0887 -6.0887 -6.0887 -3.2233 -3.2233 -3.2233 -3.2233 -3.1254 -3.1254 -3.1254 -3.1254 -2.7232 -2.7232 -2.7232 -2.7232 -1.2458 -1.2458 -1.2458 -1.2458 1.2929 1.2929 1.2929 1.2929 2.2580 2.2580 2.2580 2.2580 2.5907 2.5907 2.5907 2.5907 2.6272 2.6272 2.6272 2.6272 3.1132 3.1132 3.1132 3.1132 7.8604 7.8604 7.8604 7.8604 8.1636 8.1636 8.1636 8.1636 8.4037 8.4037 8.4037 8.4037 9.0320 9.0320 9.0320 9.0320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 5.4715 ev ! total energy = -426.77712656 Ry Harris-Foulkes estimate = -426.77712655 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -153.98737454 Ry hartree contribution = 107.14120265 Ry xc contribution = -143.32743857 Ry ewald contribution = -236.60351611 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2IN3.save init_run : 2.02s CPU 2.15s WALL ( 1 calls) electrons : 40.44s CPU 40.96s WALL ( 1 calls) Called by init_run: wfcinit : 1.54s CPU 1.59s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 34.08s CPU 34.46s WALL ( 8 calls) sum_band : 5.21s CPU 5.29s WALL ( 8 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.08s WALL ( 9 calls) newd : 1.06s CPU 1.11s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.08s WALL ( 204 calls) cegterg : 33.06s CPU 33.39s WALL ( 96 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.75s WALL ( 96 calls) addusdens : 0.67s CPU 0.68s WALL ( 8 calls) Called by *egterg: h_psi : 19.11s CPU 19.55s WALL ( 466 calls) s_psi : 2.27s CPU 2.24s WALL ( 466 calls) g_psi : 0.02s CPU 0.03s WALL ( 358 calls) cdiaghg : 9.63s CPU 9.69s WALL ( 454 calls) cegterg:over : 1.38s CPU 1.35s WALL ( 358 calls) cegterg:upda : 0.94s CPU 0.86s WALL ( 358 calls) cegterg:last : 0.33s CPU 0.32s WALL ( 96 calls) cdiaghg:chol : 0.35s CPU 0.40s WALL ( 454 calls) cdiaghg:inve : 0.29s CPU 0.28s WALL ( 454 calls) cdiaghg:para : 0.56s CPU 0.61s WALL ( 908 calls) Called by h_psi: h_psi:vloc : 15.74s CPU 16.11s WALL ( 466 calls) h_psi:vnl : 3.35s CPU 3.39s WALL ( 466 calls) add_vuspsi : 1.74s CPU 1.75s WALL ( 466 calls) General routines calbec : 2.18s CPU 2.21s WALL ( 562 calls) fft : 0.18s CPU 0.20s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 17.47s CPU 18.08s WALL ( 121164 calls) interpolate : 0.07s CPU 0.07s WALL ( 68 calls) Parallel routines fft_scatter : 11.74s CPU 12.39s WALL ( 121495 calls) PWSCF : 47.55s CPU 49.42s WALL This run was terminated on: 3:24:58 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=