Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:57:57 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 82 82 22 2770 2770 396 Max 83 83 23 2773 2773 399 Sum 5909 5909 1617 199559 199559 28667 bravais-lattice index = 14 lattice parameter (alat) = 13.4265 a.u. unit-cell volume = 1411.7065 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 13.426503 celldm(2)= 1.000000 celldm(3)= 0.583251 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 0.583251 ) 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 1.714527 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Li 3.00 6.94100 Li( 1.00) Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2449324), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.4898649), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7347973), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2449324), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.4898649), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7347973), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2449324), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.4898649), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7347973), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2449324), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.4898649), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7347973), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2449324), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.4898649), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7347973), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2449324), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.4898649), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7347973), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 199559 G-vectors FFT dimensions: ( 90, 90, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 714, 80) NL pseudopotentials 1.63 Mb ( 357, 300) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2772) G-vector shells 0.01 Mb ( 1373) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.49 Mb ( 714, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.73 Mb ( 300, 2, 80) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 65.97230, renormalised to 66.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 77.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.54E-04, avg # of iterations = 2.1 total cpu time spent up to now is 32.1 secs total energy = -409.78728198 Ry Harris-Foulkes estimate = -409.99106054 Ry estimated scf accuracy < 0.30802680 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 3.2 total cpu time spent up to now is 46.2 secs total energy = -409.84313870 Ry Harris-Foulkes estimate = -410.01261520 Ry estimated scf accuracy < 0.36429702 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 2.2 total cpu time spent up to now is 57.7 secs total energy = -409.91373210 Ry Harris-Foulkes estimate = -409.91578483 Ry estimated scf accuracy < 0.00425823 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-06, avg # of iterations = 6.0 total cpu time spent up to now is 76.2 secs total energy = -409.91675123 Ry Harris-Foulkes estimate = -409.91757353 Ry estimated scf accuracy < 0.00193195 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 2.7 total cpu time spent up to now is 88.2 secs total energy = -409.91698547 Ry Harris-Foulkes estimate = -409.91702516 Ry estimated scf accuracy < 0.00010092 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 3.8 total cpu time spent up to now is 101.8 secs total energy = -409.91701532 Ry Harris-Foulkes estimate = -409.91701571 Ry estimated scf accuracy < 0.00000124 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 3.5 total cpu time spent up to now is 116.4 secs total energy = -409.91701591 Ry Harris-Foulkes estimate = -409.91701596 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 2.7 total cpu time spent up to now is 128.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24905 PWs) bands (ev): -36.6934 -36.6934 -36.6933 -36.6933 -33.4182 -33.4182 -33.3921 -33.3921 -33.3921 -33.3921 -33.3857 -33.3857 -14.4676 -14.4676 -14.4563 -14.4563 -14.4401 -14.4401 -14.3524 -14.3524 -13.1116 -13.1116 -13.1004 -13.1004 -13.0681 -13.0681 -13.0014 -13.0014 -12.9446 -12.9446 -12.9444 -12.9444 -12.9248 -12.9248 -12.8378 -12.8378 -0.7289 -0.7289 0.4880 0.4880 2.5085 2.5085 2.5342 2.5342 5.9105 5.9105 5.9666 5.9666 5.9843 5.9843 6.0165 6.0165 6.4905 6.4905 6.7163 6.7163 7.9992 7.9992 8.0935 8.0935 8.6002 8.6002 8.6146 8.6146 8.7280 8.7280 9.1321 9.1321 9.1401 9.1401 9.6407 9.6407 9.7834 9.7834 10.2806 10.2806 10.8233 10.8233 11.5710 11.5713 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 0.9999 0.9999 0.9996 0.9996 0.3612 0.3612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 24877 PWs) bands (ev): -36.6934 -36.6934 -36.6933 -36.6933 -33.4174 -33.4174 -33.3914 -33.3914 -33.3914 -33.3914 -33.3850 -33.3850 -14.4703 -14.4703 -14.4587 -14.4587 -14.4436 -14.4436 -14.3590 -14.3590 -13.1135 -13.1135 -13.0988 -13.0988 -13.0714 -13.0714 -13.0132 -13.0132 -12.9583 -12.9583 -12.9509 -12.9509 -12.9319 -12.9319 -12.8366 -12.8366 -0.5645 -0.5645 0.4425 0.4425 2.6096 2.6096 2.6329 2.6329 5.8409 5.8409 5.9855 5.9855 6.0223 6.0223 6.0441 6.0441 6.6116 6.6116 6.6150 6.6150 6.8425 6.8425 8.1102 8.1102 8.1272 8.1272 8.7770 8.7770 8.8509 8.8509 9.5746 9.5746 9.6372 9.6372 9.6624 9.6624 9.6968 9.6968 10.4346 10.4346 11.5283 11.5284 11.5700 11.5700 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 0.0152 0.0152 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 24921 PWs) bands (ev): -36.6933 -36.6933 -36.6932 -36.6932 -33.4157 -33.4157 -33.3898 -33.3898 -33.3898 -33.3898 -33.3835 -33.3835 -14.4767 -14.4767 -14.4646 -14.4646 -14.4518 -14.4518 -14.3745 -14.3745 -13.1196 -13.1196 -13.0967 -13.0967 -13.0819 -13.0819 -13.0396 -13.0396 -12.9853 -12.9853 -12.9626 -12.9626 -12.9451 -12.9451 -12.8337 -12.8337 -0.1446 -0.1446 0.3350 0.3350 2.8330 2.8330 2.8478 2.8478 5.1448 5.1448 6.1580 6.1580 6.1641 6.1641 6.2295 6.2295 6.2592 6.2592 6.3965 6.3965 6.8491 6.8491 7.5581 7.5581 7.5916 7.5916 8.4051 8.4051 9.2059 9.2059 9.2921 9.2921 10.1593 10.1593 10.2055 10.2055 10.7157 10.7158 10.7245 10.7246 10.8007 10.8007 10.8110 10.8111 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 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 0.7348 ( 24970 PWs) bands (ev): -36.6932 -36.6932 -36.6932 -36.6932 -33.4143 -33.4143 -33.3885 -33.3885 -33.3885 -33.3885 -33.3822 -33.3822 -14.4821 -14.4821 -14.4697 -14.4697 -14.4587 -14.4587 -14.3874 -14.3874 -13.1262 -13.1262 -13.0977 -13.0977 -13.0932 -13.0932 -13.0603 -13.0603 -13.0033 -13.0033 -12.9685 -12.9685 -12.9531 -12.9531 -12.8313 -12.8313 0.2449 0.2449 0.2740 0.2740 3.0035 3.0035 3.0072 3.0072 4.3890 4.3890 6.0673 6.0673 6.2274 6.2274 6.4707 6.4707 6.4858 6.4858 6.5609 6.5609 7.0212 7.0212 7.0601 7.0601 7.0736 7.0736 8.1957 8.1957 9.1495 9.1495 9.7351 9.7351 10.3017 10.3017 10.3022 10.3022 10.4234 10.4234 10.4480 10.4480 10.4617 10.4617 10.5506 10.5506 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 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 ( 24923 PWs) bands (ev): -36.6934 -36.6934 -36.6933 -36.6933 -33.4149 -33.4149 -33.3971 -33.3971 -33.3906 -33.3906 -33.3855 -33.3855 -14.4702 -14.4702 -14.4529 -14.4529 -14.4271 -14.4271 -14.3633 -14.3633 -13.1175 -13.1175 -13.0857 -13.0857 -13.0532 -13.0532 -12.9937 -12.9937 -12.9632 -12.9632 -12.9364 -12.9364 -12.9285 -12.9285 -12.8605 -12.8605 -0.5948 -0.5948 0.2343 0.2343 2.6346 2.6346 2.7108 2.7108 5.0564 5.0564 5.1968 5.1968 6.6265 6.6265 6.7954 6.7954 6.9454 6.9454 7.1769 7.1769 7.6094 7.6094 8.1417 8.1417 8.2282 8.2282 8.6433 8.6433 8.8300 8.8301 8.8780 8.8780 8.9150 8.9150 9.6685 9.6685 10.0816 10.0816 10.4750 10.4750 10.9738 10.9738 11.5982 11.5982 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 0.9965 0.9965 0.0003 0.0003 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 0.2449 ( 24930 PWs) bands (ev): -36.6934 -36.6934 -36.6933 -36.6933 -33.4141 -33.4141 -33.3964 -33.3964 -33.3899 -33.3899 -33.3848 -33.3848 -14.4726 -14.4726 -14.4557 -14.4557 -14.4309 -14.4309 -14.3695 -14.3695 -13.1180 -13.1180 -13.0856 -13.0856 -13.0578 -13.0578 -13.0050 -13.0050 -12.9749 -12.9749 -12.9450 -12.9450 -12.9344 -12.9344 -12.8596 -12.8596 -0.4463 -0.4463 0.2496 0.2496 2.7014 2.7014 2.7387 2.7387 5.2369 5.2369 5.2544 5.2544 6.5390 6.5390 6.6859 6.6859 6.7864 6.7864 7.0209 7.0209 7.1191 7.1191 7.9092 7.9092 8.0740 8.0740 8.3612 8.3612 8.8481 8.8481 9.3797 9.3797 9.3895 9.3895 9.5469 9.5469 10.2111 10.2111 10.3108 10.3108 11.2338 11.2338 11.3849 11.3850 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 0.0001 0.0001 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 0.4899 ( 24908 PWs) bands (ev): -36.6933 -36.6933 -36.6932 -36.6932 -33.4124 -33.4124 -33.3947 -33.3947 -33.3884 -33.3884 -33.3832 -33.3832 -14.4784 -14.4784 -14.4624 -14.4624 -14.4398 -14.4398 -14.3839 -14.3839 -13.1211 -13.1211 -13.0877 -13.0877 -13.0710 -13.0710 -13.0296 -13.0296 -12.9993 -12.9993 -12.9604 -12.9604 -12.9438 -12.9438 -12.8571 -12.8571 -0.0766 -0.0766 0.2620 0.2620 2.8391 2.8391 2.8525 2.8525 5.2182 5.2182 5.7497 5.7497 5.8544 5.8544 6.2796 6.2796 6.6502 6.6502 6.8225 6.8225 7.1088 7.1088 7.5427 7.5427 7.6506 7.6506 8.3308 8.3308 8.8147 8.8147 9.0089 9.0089 10.0661 10.0661 10.2139 10.2139 10.3187 10.3187 10.4313 10.4313 10.7624 10.7624 10.9494 10.9494 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 0.0010 0.0010 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 0.7348 ( 24912 PWs) bands (ev): -36.6932 -36.6932 -36.6932 -36.6932 -33.4111 -33.4111 -33.3935 -33.3935 -33.3871 -33.3871 -33.3820 -33.3820 -14.4834 -14.4834 -14.4681 -14.4681 -14.4474 -14.4474 -14.3959 -14.3959 -13.1262 -13.1262 -13.0935 -13.0935 -13.0835 -13.0835 -13.0489 -13.0489 -13.0152 -13.0152 -12.9692 -12.9692 -12.9480 -12.9480 -12.8546 -12.8546 0.2510 0.2510 0.2720 0.2720 2.9823 2.9823 2.9870 2.9870 4.6106 4.6106 5.9444 5.9444 6.0005 6.0005 6.1977 6.1977 6.6809 6.6809 6.7289 6.7289 7.1189 7.1189 7.1977 7.1977 7.3644 7.3644 8.1941 8.1941 8.7604 8.7604 8.9325 8.9325 10.1108 10.1108 10.3328 10.3328 10.4063 10.4063 10.6307 10.6307 10.8176 10.8176 10.8888 10.8888 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 0.0496 0.0496 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 ( 24976 PWs) bands (ev): -36.6934 -36.6934 -36.6934 -36.6934 -33.4065 -33.4065 -33.4065 -33.4065 -33.3875 -33.3875 -33.3875 -33.3875 -14.4627 -14.4627 -14.4627 -14.4627 -14.3924 -14.3924 -14.3924 -14.3924 -13.1029 -13.1029 -13.1029 -13.1029 -13.0030 -13.0030 -13.0030 -13.0030 -12.9634 -12.9634 -12.9634 -12.9634 -12.9030 -12.9030 -12.9030 -12.9030 -0.2304 -0.2304 -0.2304 -0.2304 2.8274 2.8274 2.8274 2.8274 4.7661 4.7661 4.7661 4.7661 7.0201 7.0201 7.0201 7.0201 7.4034 7.4034 7.4034 7.4034 7.7653 7.7653 7.7653 7.7653 8.4162 8.4162 8.4162 8.4162 8.7756 8.7756 8.7756 8.7756 8.9020 8.9020 8.9020 8.9020 10.8277 10.8277 10.8278 10.8278 11.2236 11.2236 11.2236 11.2236 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 0.0168 0.0168 0.0168 0.0168 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 0.2449 ( 24910 PWs) bands (ev): -36.6933 -36.6933 -36.6933 -36.6933 -33.4058 -33.4058 -33.4058 -33.4058 -33.3868 -33.3868 -33.3868 -33.3868 -14.4654 -14.4654 -14.4652 -14.4652 -14.3977 -14.3977 -14.3972 -14.3972 -13.1036 -13.1036 -13.1029 -13.1029 -13.0127 -13.0127 -13.0114 -13.0114 -12.9733 -12.9733 -12.9722 -12.9722 -12.9055 -12.9055 -12.9043 -12.9043 -0.1319 -0.1319 -0.1314 -0.1314 2.8173 2.8173 2.8265 2.8265 4.9358 4.9358 4.9476 4.9476 6.7356 6.7356 6.7358 6.7358 7.3167 7.3167 7.3222 7.3222 7.6564 7.6564 7.6686 7.6686 8.0513 8.0513 8.0538 8.0538 8.6913 8.6913 8.6969 8.6969 9.3849 9.3849 9.3949 9.3949 10.6322 10.6322 10.6483 10.6483 10.9213 10.9213 10.9255 10.9255 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 0.8934 0.8934 0.8474 0.8474 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 0.4899 ( 24918 PWs) bands (ev): -36.6933 -36.6933 -36.6933 -36.6933 -33.4041 -33.4041 -33.4041 -33.4041 -33.3853 -33.3853 -33.3853 -33.3853 -14.4716 -14.4716 -14.4714 -14.4714 -14.4095 -14.4095 -14.4088 -14.4088 -13.1070 -13.1070 -13.1059 -13.1059 -13.0352 -13.0352 -13.0337 -13.0337 -12.9913 -12.9913 -12.9898 -12.9898 -12.9071 -12.9071 -12.9058 -12.9058 0.0898 0.0898 0.0908 0.0908 2.8460 2.8460 2.8567 2.8567 5.3909 5.3909 5.3938 5.3938 5.9847 5.9847 5.9984 5.9984 7.1084 7.1084 7.1097 7.1097 7.3896 7.3896 7.4074 7.4074 7.9704 7.9704 7.9800 7.9800 8.5589 8.5589 8.5791 8.5791 9.8537 9.8537 9.8738 9.8738 10.3881 10.3881 10.4164 10.4164 10.9026 10.9026 10.9105 10.9105 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 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 0.7348 ( 24896 PWs) bands (ev): -36.6932 -36.6932 -36.6932 -36.6932 -33.4028 -33.4028 -33.4028 -33.4028 -33.3840 -33.3840 -33.3840 -33.3840 -14.4768 -14.4768 -14.4767 -14.4767 -14.4192 -14.4192 -14.4189 -14.4189 -13.1123 -13.1123 -13.1118 -13.1118 -13.0540 -13.0540 -13.0533 -13.0533 -13.0011 -13.0011 -13.0004 -13.0004 -12.9061 -12.9061 -12.9056 -12.9056 0.2632 0.2632 0.2638 0.2638 2.9626 2.9626 2.9675 2.9675 5.1908 5.1908 5.1946 5.1946 6.0404 6.0404 6.0519 6.0519 6.9209 6.9209 6.9217 6.9217 7.2988 7.2988 7.3159 7.3159 7.8860 7.8860 7.8911 7.8911 8.2681 8.2681 8.2873 8.2873 10.3111 10.3111 10.3403 10.3403 10.4825 10.4825 10.5097 10.5097 10.9816 10.9816 10.9958 10.9958 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 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 ( 24953 PWs) bands (ev): -36.6934 -36.6934 -36.6933 -36.6933 -33.4119 -33.4119 -33.3978 -33.3978 -33.3921 -33.3921 -33.3863 -33.3863 -14.4667 -14.4667 -14.4446 -14.4446 -14.4256 -14.4256 -14.3734 -14.3734 -13.1101 -13.1101 -13.0655 -13.0655 -13.0537 -13.0537 -12.9934 -12.9934 -12.9686 -12.9686 -12.9498 -12.9498 -12.9251 -12.9251 -12.8783 -12.8783 -0.4833 -0.4833 0.1057 0.1057 2.4968 2.4968 2.8353 2.8353 4.7645 4.7645 5.9074 5.9074 6.0940 6.0940 6.7450 6.7450 7.2306 7.2306 7.4474 7.4474 7.6376 7.6376 8.2087 8.2087 8.2646 8.2646 8.3221 8.3221 8.5293 8.5293 8.8364 8.8364 9.1743 9.1743 9.3680 9.3680 10.3221 10.3221 10.8371 10.8371 10.9782 10.9782 11.1849 11.1850 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 0.0002 0.0002 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 0.2449 ( 24936 PWs) bands (ev): -36.6933 -36.6933 -36.6933 -36.6933 -33.4112 -33.4112 -33.3970 -33.3970 -33.3914 -33.3914 -33.3856 -33.3856 -14.4692 -14.4692 -14.4476 -14.4476 -14.4296 -14.4296 -14.3792 -14.3792 -13.1104 -13.1104 -13.0662 -13.0662 -13.0575 -13.0575 -13.0048 -13.0048 -12.9810 -12.9810 -12.9569 -12.9569 -12.9310 -12.9310 -12.8781 -12.8781 -0.3496 -0.3496 0.1447 0.1447 2.5929 2.5929 2.8238 2.8238 4.9523 4.9523 5.9732 5.9732 5.9829 5.9829 6.6546 6.6546 6.9108 6.9108 7.1255 7.1255 7.5061 7.5061 7.9858 7.9858 8.0042 8.0042 8.3429 8.3429 8.5024 8.5024 9.2012 9.2012 9.2371 9.2371 9.6877 9.6877 9.9784 9.9784 10.6389 10.6389 11.1537 11.1537 11.3527 11.3527 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 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 0.4899 ( 24905 PWs) bands (ev): -36.6933 -36.6933 -36.6932 -36.6932 -33.4095 -33.4095 -33.3954 -33.3954 -33.3898 -33.3898 -33.3841 -33.3841 -14.4751 -14.4751 -14.4548 -14.4548 -14.4388 -14.4388 -14.3926 -14.3926 -13.1133 -13.1133 -13.0769 -13.0769 -13.0620 -13.0620 -13.0299 -13.0299 -13.0069 -13.0069 -12.9703 -12.9703 -12.9400 -12.9400 -12.8765 -12.8765 -0.0241 -0.0241 0.2160 0.2160 2.8073 2.8073 2.8516 2.8516 5.3018 5.3018 5.6108 5.6108 6.1528 6.1528 6.1740 6.1740 6.6456 6.6456 6.9067 6.9067 7.2275 7.2275 7.5667 7.5667 7.6710 7.6710 8.3123 8.3123 8.4222 8.4222 8.9470 8.9470 9.7243 9.7243 10.2301 10.2301 10.3005 10.3005 10.6432 10.6432 10.7003 10.7003 11.0588 11.0588 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 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 0.7348 ( 24901 PWs) bands (ev): -36.6932 -36.6932 -36.6932 -36.6932 -33.4081 -33.4081 -33.3941 -33.3941 -33.3886 -33.3886 -33.3828 -33.3828 -14.4802 -14.4802 -14.4608 -14.4608 -14.4467 -14.4467 -14.4039 -14.4039 -13.1184 -13.1184 -13.0904 -13.0904 -13.0680 -13.0680 -13.0489 -13.0489 -13.0227 -13.0227 -12.9779 -12.9779 -12.9438 -12.9438 -12.8745 -12.8745 0.2547 0.2547 0.2699 0.2699 2.9644 2.9644 2.9767 2.9767 4.8016 4.8016 5.7132 5.7132 6.1608 6.1608 6.3588 6.3588 6.5407 6.5407 6.8182 6.8182 7.1561 7.1561 7.1952 7.1952 7.4014 7.4014 8.1209 8.1209 8.4548 8.4548 8.6576 8.6576 10.1265 10.1265 10.3338 10.3338 10.4059 10.4059 10.6986 10.6986 10.8925 10.8925 10.9692 10.9692 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 0.9901 0.9901 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 ( 24934 PWs) bands (ev): -36.6934 -36.6934 -36.6934 -36.6934 -33.4046 -33.4046 -33.4046 -33.4046 -33.3894 -33.3894 -33.3894 -33.3894 -14.4538 -14.4538 -14.4538 -14.4538 -14.3998 -14.3998 -14.3998 -14.3998 -13.0851 -13.0851 -13.0851 -13.0851 -13.0068 -13.0068 -13.0068 -13.0068 -12.9746 -12.9746 -12.9746 -12.9746 -12.9086 -12.9086 -12.9086 -12.9086 -0.1989 -0.1989 -0.1989 -0.1989 2.6343 2.6343 2.6343 2.6343 5.1881 5.1881 5.1881 5.1881 6.9789 6.9789 6.9789 6.9789 7.0670 7.0670 7.0670 7.0670 7.7848 7.7848 7.7848 7.7848 8.5668 8.5668 8.5668 8.5668 8.6351 8.6351 8.6351 8.6351 8.9339 8.9339 8.9339 8.9339 10.9676 10.9676 10.9676 10.9677 11.0330 11.0330 11.0330 11.0330 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 0.9981 0.9981 0.9981 0.9981 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 0.2449 ( 24926 PWs) bands (ev): -36.6933 -36.6933 -36.6933 -36.6933 -33.4039 -33.4039 -33.4039 -33.4039 -33.3888 -33.3888 -33.3888 -33.3888 -14.4568 -14.4568 -14.4566 -14.4566 -14.4048 -14.4048 -14.4043 -14.4043 -13.0862 -13.0862 -13.0853 -13.0853 -13.0148 -13.0148 -13.0130 -13.0130 -12.9847 -12.9847 -12.9843 -12.9843 -12.9121 -12.9121 -12.9112 -12.9112 -0.1076 -0.1076 -0.1072 -0.1072 2.6827 2.6827 2.6882 2.6882 5.2834 5.2834 5.2909 5.2909 6.6230 6.6230 6.6270 6.6270 7.1127 7.1127 7.1170 7.1170 7.6715 7.6715 7.6715 7.6715 8.1011 8.1011 8.1015 8.1015 8.7746 8.7746 8.7757 8.7757 9.2675 9.2675 9.2752 9.2752 10.5234 10.5234 10.5276 10.5276 11.1027 11.1027 11.1039 11.1039 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 0.0181 0.0181 0.0167 0.0167 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 0.4899 ( 24940 PWs) bands (ev): -36.6933 -36.6933 -36.6933 -36.6933 -33.4022 -33.4022 -33.4022 -33.4022 -33.3872 -33.3872 -33.3872 -33.3872 -14.4635 -14.4635 -14.4632 -14.4632 -14.4161 -14.4161 -14.4154 -14.4154 -13.0912 -13.0912 -13.0899 -13.0899 -13.0344 -13.0344 -13.0324 -13.0324 -13.0019 -13.0019 -13.0011 -13.0011 -12.9156 -12.9156 -12.9146 -12.9146 0.0987 0.0987 0.0994 0.0994 2.8096 2.8096 2.8167 2.8167 5.4887 5.4887 5.4928 5.4928 6.1192 6.1192 6.1407 6.1407 6.9896 6.9896 6.9922 6.9922 7.3799 7.3799 7.3868 7.3868 7.8339 7.8339 7.8407 7.8407 8.5446 8.5446 8.5583 8.5583 9.8610 9.8610 9.8664 9.8664 10.5182 10.5182 10.5215 10.5215 10.7684 10.7684 10.7877 10.7877 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 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 0.7348 ( 24920 PWs) bands (ev): -36.6932 -36.6932 -36.6932 -36.6932 -33.4009 -33.4009 -33.4009 -33.4009 -33.3860 -33.3860 -33.3860 -33.3860 -14.4691 -14.4691 -14.4690 -14.4690 -14.4253 -14.4253 -14.4250 -14.4250 -13.0988 -13.0988 -13.0982 -13.0982 -13.0521 -13.0521 -13.0514 -13.0514 -13.0094 -13.0094 -13.0090 -13.0090 -12.9158 -12.9158 -12.9154 -12.9154 0.2629 0.2629 0.2633 0.2633 2.9553 2.9553 2.9586 2.9586 5.2723 5.2723 5.2770 5.2770 6.2239 6.2239 6.2371 6.2371 6.8933 6.8933 6.8938 6.8938 7.1360 7.1360 7.1437 7.1437 7.7248 7.7248 7.7305 7.7305 8.2234 8.2234 8.2350 8.2350 10.3456 10.3456 10.3594 10.3594 10.5787 10.5787 10.5884 10.5884 10.8751 10.8751 10.8889 10.8889 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 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 ( 24964 PWs) bands (ev): -36.6934 -36.6934 -36.6934 -36.6934 -33.4019 -33.4019 -33.4019 -33.4019 -33.3921 -33.3921 -33.3921 -33.3921 -14.4411 -14.4411 -14.4411 -14.4411 -14.4109 -14.4109 -14.4109 -14.4109 -13.0489 -13.0489 -13.0489 -13.0489 -13.0331 -13.0331 -13.0331 -13.0331 -12.9820 -12.9820 -12.9820 -12.9820 -12.9139 -12.9139 -12.9139 -12.9139 -0.1659 -0.1659 -0.1659 -0.1659 2.4729 2.4729 2.4729 2.4729 5.8820 5.8820 5.8820 5.8820 6.2690 6.2690 6.2690 6.2690 7.1188 7.1188 7.1188 7.1188 7.9816 7.9816 7.9816 7.9816 8.4965 8.4965 8.4965 8.4965 8.5822 8.5822 8.5822 8.5822 8.8008 8.8008 8.8008 8.8008 11.0902 11.0902 11.0902 11.0902 11.3493 11.3493 11.3494 11.3495 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 0.0027 0.0027 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2449 ( 24960 PWs) bands (ev): -36.6933 -36.6933 -36.6933 -36.6933 -33.4012 -33.4012 -33.4012 -33.4012 -33.3914 -33.3914 -33.3914 -33.3914 -14.4443 -14.4443 -14.4443 -14.4443 -14.4154 -14.4154 -14.4154 -14.4154 -13.0478 -13.0478 -13.0478 -13.0478 -13.0395 -13.0395 -13.0395 -13.0395 -12.9932 -12.9932 -12.9932 -12.9932 -12.9181 -12.9181 -12.9181 -12.9181 -0.0824 -0.0824 -0.0824 -0.0824 2.5656 2.5656 2.5656 2.5656 6.0061 6.0061 6.0061 6.0061 6.0136 6.0136 6.0136 6.0136 7.0020 7.0020 7.0020 7.0020 7.8984 7.8984 7.8984 7.8984 8.0545 8.0545 8.0545 8.0545 8.6265 8.6265 8.6265 8.6265 9.2600 9.2600 9.2600 9.2600 10.4865 10.4865 10.4865 10.4865 11.1109 11.1109 11.1109 11.1109 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 0.9990 0.9990 0.9990 0.9990 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 0.4899 ( 24936 PWs) bands (ev): -36.6933 -36.6933 -36.6933 -36.6933 -33.3996 -33.3996 -33.3996 -33.3996 -33.3899 -33.3899 -33.3899 -33.3899 -14.4516 -14.4516 -14.4516 -14.4516 -14.4260 -14.4260 -14.4260 -14.4260 -13.0604 -13.0604 -13.0604 -13.0604 -13.0454 -13.0454 -13.0454 -13.0454 -13.0137 -13.0137 -13.0137 -13.0137 -12.9239 -12.9239 -12.9239 -12.9239 0.1079 0.1079 0.1079 0.1079 2.7765 2.7765 2.7765 2.7765 5.5921 5.5921 5.5921 5.5921 6.3509 6.3509 6.3509 6.3509 6.7799 6.7799 6.7799 6.7799 7.3759 7.3759 7.3759 7.3759 7.7076 7.7076 7.7076 7.7076 8.5435 8.5435 8.5435 8.5435 10.0425 10.0425 10.0425 10.0425 10.0921 10.0921 10.0921 10.0921 10.9124 10.9124 10.9124 10.9124 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 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 0.7348 ( 24908 PWs) bands (ev): -36.6932 -36.6932 -36.6932 -36.6932 -33.3982 -33.3982 -33.3982 -33.3982 -33.3886 -33.3886 -33.3886 -33.3886 -14.4578 -14.4578 -14.4578 -14.4578 -14.4349 -14.4349 -14.4349 -14.4349 -13.0771 -13.0771 -13.0771 -13.0771 -13.0551 -13.0551 -13.0551 -13.0551 -13.0198 -13.0198 -13.0198 -13.0198 -12.9258 -12.9258 -12.9258 -12.9258 0.2627 0.2627 0.2627 0.2627 2.9489 2.9489 2.9489 2.9489 5.3725 5.3725 5.3725 5.3725 6.5506 6.5506 6.5506 6.5506 6.7464 6.7464 6.7464 6.7464 6.9599 6.9599 6.9599 6.9599 7.5548 7.5548 7.5548 7.5548 8.1828 8.1828 8.1828 8.1828 10.2740 10.2740 10.2740 10.2740 10.6412 10.6412 10.6412 10.6412 10.8909 10.8909 10.8909 10.8909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7203 ev ! total energy = -409.91701593 Ry Harris-Foulkes estimate = -409.91701594 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -93.00732220 Ry hartree contribution = 65.28471536 Ry xc contribution = -103.74440773 Ry ewald contribution = -278.44985815 Ry smearing contrib. (-TS) = -0.00014322 Ry convergence has been achieved in 8 iterations Writing output data file LixYSix2.save init_run : 7.22s CPU 7.46s WALL ( 1 calls) electrons : 116.99s CPU 118.28s WALL ( 1 calls) Called by init_run: wfcinit : 6.74s CPU 6.87s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 100.06s CPU 101.16s WALL ( 9 calls) sum_band : 15.72s CPU 15.87s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.06s CPU 0.07s WALL ( 9 calls) newd : 1.17s CPU 1.23s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.41s WALL ( 456 calls) cegterg : 93.78s CPU 94.75s WALL ( 216 calls) Called by sum_band: sum_band:bec : 2.04s CPU 2.05s WALL ( 216 calls) addusdens : 0.72s CPU 0.74s WALL ( 9 calls) Called by *egterg: h_psi : 70.01s CPU 71.07s WALL ( 942 calls) s_psi : 4.95s CPU 4.91s WALL ( 942 calls) g_psi : 0.14s CPU 0.13s WALL ( 702 calls) cdiaghg : 13.61s CPU 13.62s WALL ( 894 calls) cegterg:over : 3.80s CPU 3.78s WALL ( 702 calls) cegterg:upda : 3.01s CPU 3.05s WALL ( 702 calls) cegterg:last : 1.12s CPU 1.10s WALL ( 216 calls) cdiaghg:chol : 0.69s CPU 0.64s WALL ( 894 calls) cdiaghg:inve : 0.36s CPU 0.42s WALL ( 894 calls) cdiaghg:para : 0.71s CPU 0.81s WALL ( 1788 calls) Called by h_psi: h_psi:vloc : 59.67s CPU 60.76s WALL ( 942 calls) h_psi:vnl : 10.15s CPU 10.12s WALL ( 942 calls) add_vuspsi : 5.29s CPU 5.36s WALL ( 942 calls) General routines calbec : 6.46s CPU 6.36s WALL ( 1158 calls) fft : 0.12s CPU 0.13s WALL ( 173 calls) fftw : 67.47s CPU 68.69s WALL ( 232728 calls) Parallel routines fft_scatter : 33.90s CPU 34.99s WALL ( 232901 calls) PWSCF : 2m13.99s CPU 2m18.20s WALL This run was terminated on: 7: 0:15 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=