Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:23: 1 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 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 57 57 15 3379 3379 486 Max 58 58 17 3388 3388 494 Sum 2053 2053 571 121697 121697 17633 bravais-lattice index = 14 lattice parameter (alat) = 9.6414 a.u. unit-cell volume = 1258.5517 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.641382 celldm(2)= 1.000000 celldm(3)= 1.621521 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.621521 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.616705 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Zr 4.00 91.22400 Zr( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8107605 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8107605 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8107605 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8107605 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8107605 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8107605 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8107605 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8107605 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8107605 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8107605 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8107605 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8107605 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2055683), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2055683), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2055683), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2055683), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2055683), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2055683), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2055683), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 121697 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.00 Mb ( 852, 154) NL pseudopotentials 2.18 Mb ( 426, 336) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3381) G-vector shells 0.01 Mb ( 1551) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.01 Mb ( 852, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 1.58 Mb ( 336, 2, 154) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 127.98001, renormalised to 128.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 57.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 21.4 secs total energy = -1394.78659259 Ry Harris-Foulkes estimate = -1412.92629224 Ry estimated scf accuracy < 21.67188427 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 total cpu time spent up to now is 45.3 secs total energy = -1400.51754159 Ry Harris-Foulkes estimate = -1444.00657418 Ry estimated scf accuracy < 128.63695744 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 61.0 secs total energy = -1409.41491441 Ry Harris-Foulkes estimate = -1411.86296601 Ry estimated scf accuracy < 35.25438265 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 total cpu time spent up to now is 70.2 secs total energy = -1410.30242436 Ry Harris-Foulkes estimate = -1410.36899826 Ry estimated scf accuracy < 8.66276912 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-03, avg # of iterations = 1.0 total cpu time spent up to now is 79.4 secs total energy = -1410.29529426 Ry Harris-Foulkes estimate = -1410.38892939 Ry estimated scf accuracy < 8.17898116 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-03, avg # of iterations = 1.0 total cpu time spent up to now is 88.5 secs total energy = -1409.06229875 Ry Harris-Foulkes estimate = -1410.34073902 Ry estimated scf accuracy < 7.54497698 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-03, avg # of iterations = 3.2 total cpu time spent up to now is 99.1 secs total energy = -1409.26687384 Ry Harris-Foulkes estimate = -1409.55131798 Ry estimated scf accuracy < 5.68963957 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-03, avg # of iterations = 1.4 total cpu time spent up to now is 108.5 secs total energy = -1409.09996568 Ry Harris-Foulkes estimate = -1409.39365299 Ry estimated scf accuracy < 3.33497552 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 4.3 total cpu time spent up to now is 121.3 secs total energy = -1409.46310068 Ry Harris-Foulkes estimate = -1409.61134196 Ry estimated scf accuracy < 1.36146466 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 2.0 total cpu time spent up to now is 131.1 secs total energy = -1409.48500128 Ry Harris-Foulkes estimate = -1409.52239292 Ry estimated scf accuracy < 0.75014198 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-04, avg # of iterations = 1.3 total cpu time spent up to now is 140.4 secs total energy = -1409.43464394 Ry Harris-Foulkes estimate = -1409.50212924 Ry estimated scf accuracy < 0.50040182 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-04, avg # of iterations = 6.2 total cpu time spent up to now is 155.0 secs total energy = -1409.55958240 Ry Harris-Foulkes estimate = -1409.53156696 Ry estimated scf accuracy < 0.29889190 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 4.5 total cpu time spent up to now is 166.5 secs total energy = -1409.53991406 Ry Harris-Foulkes estimate = -1409.57456606 Ry estimated scf accuracy < 0.56618506 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 1.1 total cpu time spent up to now is 175.6 secs total energy = -1409.47501368 Ry Harris-Foulkes estimate = -1409.54454155 Ry estimated scf accuracy < 0.38058668 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 3.1 total cpu time spent up to now is 186.3 secs total energy = -1409.50236585 Ry Harris-Foulkes estimate = -1409.50364343 Ry estimated scf accuracy < 0.03260127 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-05, avg # of iterations = 9.1 total cpu time spent up to now is 211.3 secs total energy = -1409.51149522 Ry Harris-Foulkes estimate = -1409.51251972 Ry estimated scf accuracy < 0.01554566 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 1.6 total cpu time spent up to now is 220.8 secs total energy = -1409.51136718 Ry Harris-Foulkes estimate = -1409.51172343 Ry estimated scf accuracy < 0.00589468 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-06, avg # of iterations = 1.6 total cpu time spent up to now is 230.4 secs total energy = -1409.51123976 Ry Harris-Foulkes estimate = -1409.51150355 Ry estimated scf accuracy < 0.00185867 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.45E-06, avg # of iterations = 8.3 total cpu time spent up to now is 248.2 secs total energy = -1409.51168853 Ry Harris-Foulkes estimate = -1409.51169168 Ry estimated scf accuracy < 0.00149794 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.17E-06, avg # of iterations = 2.4 total cpu time spent up to now is 258.2 secs total energy = -1409.51159208 Ry Harris-Foulkes estimate = -1409.51169735 Ry estimated scf accuracy < 0.00141603 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 2.3 total cpu time spent up to now is 268.1 secs total energy = -1409.51157384 Ry Harris-Foulkes estimate = -1409.51161585 Ry estimated scf accuracy < 0.00043107 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.37E-07, avg # of iterations = 4.7 total cpu time spent up to now is 279.7 secs total energy = -1409.51159691 Ry Harris-Foulkes estimate = -1409.51159771 Ry estimated scf accuracy < 0.00003232 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 2.53E-08, avg # of iterations = 7.1 total cpu time spent up to now is 299.0 secs total energy = -1409.51161599 Ry Harris-Foulkes estimate = -1409.51161782 Ry estimated scf accuracy < 0.00001531 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.9 total cpu time spent up to now is 309.2 secs total energy = -1409.51161631 Ry Harris-Foulkes estimate = -1409.51161660 Ry estimated scf accuracy < 0.00000186 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 5.3 total cpu time spent up to now is 325.9 secs total energy = -1409.51161694 Ry Harris-Foulkes estimate = -1409.51161707 Ry estimated scf accuracy < 0.00000303 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 1.0 total cpu time spent up to now is 335.0 secs total energy = -1409.51161679 Ry Harris-Foulkes estimate = -1409.51161696 Ry estimated scf accuracy < 0.00000186 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 1.6 total cpu time spent up to now is 344.5 secs total energy = -1409.51161682 Ry Harris-Foulkes estimate = -1409.51161685 Ry estimated scf accuracy < 0.00000029 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-10, avg # of iterations = 5.0 total cpu time spent up to now is 359.2 secs total energy = -1409.51161689 Ry Harris-Foulkes estimate = -1409.51161690 Ry estimated scf accuracy < 0.00000012 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-11, avg # of iterations = 1.7 total cpu time spent up to now is 368.8 secs total energy = -1409.51161689 Ry Harris-Foulkes estimate = -1409.51161690 Ry estimated scf accuracy < 0.00000009 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-11, avg # of iterations = 1.0 total cpu time spent up to now is 377.9 secs total energy = -1409.51161689 Ry Harris-Foulkes estimate = -1409.51161689 Ry estimated scf accuracy < 0.00000007 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-11, avg # of iterations = 1.0 total cpu time spent up to now is 387.0 secs total energy = -1409.51161689 Ry Harris-Foulkes estimate = -1409.51161689 Ry estimated scf accuracy < 0.00000003 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-11, avg # of iterations = 1.2 total cpu time spent up to now is 396.3 secs total energy = -1409.51161689 Ry Harris-Foulkes estimate = -1409.51161689 Ry estimated scf accuracy < 0.00000002 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 5.0 total cpu time spent up to now is 409.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15267 PWs) bands (ev): -57.4440 -57.4440 -57.4104 -57.4104 -57.3526 -57.3526 -57.3220 -57.3220 -57.3159 -57.3159 -57.3159 -57.3159 -57.3128 -57.3128 -57.3128 -57.3128 -29.5703 -29.5703 -29.5337 -29.5337 -29.4882 -29.4882 -29.4837 -29.4837 -29.4741 -29.4741 -29.4297 -29.4297 -29.3065 -29.3065 -29.2566 -29.2566 -28.6116 -28.6116 -28.5980 -28.5980 -28.5705 -28.5705 -28.5688 -28.5688 -28.5597 -28.5597 -28.5220 -28.5220 -28.4511 -28.4511 -28.4258 -28.4258 -28.4213 -28.4213 -28.3355 -28.3355 -28.3080 -28.3080 -28.2991 -28.2991 -28.2640 -28.2640 -28.2020 -28.2020 -28.1768 -28.1768 -28.1644 -28.1644 7.0209 7.0209 9.1246 9.1246 9.5158 9.5158 10.1265 10.1265 10.6103 10.6103 10.6984 10.6984 10.7377 10.7377 10.7450 10.7450 10.8504 10.8504 10.8641 10.8641 11.3337 11.3337 11.3535 11.3535 11.6523 11.6523 11.6829 11.6829 11.9979 11.9979 12.0048 12.0048 12.0401 12.0401 12.0443 12.0443 12.3161 12.3161 12.3710 12.3710 12.3712 12.3712 12.4660 12.4660 12.4882 12.4882 13.0154 13.0154 13.0232 13.0232 13.1318 13.1318 13.1758 13.1758 13.3305 13.3305 13.3800 13.3800 13.4231 13.4231 14.1684 14.1684 14.1947 14.1947 14.2034 14.2034 14.2289 14.2289 14.3170 14.3170 14.3650 14.3650 14.3828 14.3828 14.5521 14.5521 14.5806 14.5806 14.6044 14.6044 14.6110 14.6110 14.6573 14.6573 14.6877 14.6877 14.9150 14.9150 14.9487 14.9487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9917 0.9917 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 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 0.2056 ( 15200 PWs) bands (ev): -57.4354 -57.4354 -57.4211 -57.4211 -57.3406 -57.3406 -57.3271 -57.3271 -57.3139 -57.3139 -57.3139 -57.3139 -57.3108 -57.3108 -57.3108 -57.3108 -29.5633 -29.5633 -29.5463 -29.5463 -29.4812 -29.4812 -29.4761 -29.4761 -29.4715 -29.4715 -29.4440 -29.4440 -29.2918 -29.2918 -29.2671 -29.2671 -28.6087 -28.6087 -28.6020 -28.6020 -28.5626 -28.5626 -28.5588 -28.5588 -28.5525 -28.5525 -28.5071 -28.5071 -28.5046 -28.5046 -28.4605 -28.4605 -28.3722 -28.3722 -28.3252 -28.3252 -28.3110 -28.3110 -28.2993 -28.2993 -28.2509 -28.2509 -28.2176 -28.2176 -28.1733 -28.1733 -28.1667 -28.1667 7.3314 7.3314 8.1784 8.1784 10.0600 10.0600 10.1190 10.1190 10.4947 10.4947 10.7864 10.7864 10.7967 10.7967 10.8284 10.8284 10.8462 10.8462 10.8590 10.8590 11.2778 11.2778 11.6670 11.6670 11.7287 11.7287 11.7519 11.7519 11.8688 11.8688 11.8906 11.8906 12.1476 12.1476 12.1476 12.1476 12.2942 12.2942 12.2947 12.2947 12.4853 12.4853 12.4938 12.4938 12.5869 12.5869 12.7286 12.7286 12.7334 12.7334 13.2498 13.2498 13.3075 13.3075 13.3407 13.3407 13.3835 13.3835 13.4102 13.4102 13.7573 13.7573 13.8690 13.8690 14.3507 14.3507 14.4086 14.4086 14.4198 14.4198 14.4657 14.4657 14.4935 14.4935 14.5343 14.5343 14.6067 14.6067 14.6395 14.6395 14.6408 14.6408 14.6703 14.6703 14.6750 14.6750 14.7021 14.7021 14.7867 14.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9968 0.9968 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 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 0.1925-0.0000 ( 15222 PWs) bands (ev): -57.4353 -57.4353 -57.4059 -57.4059 -57.3509 -57.3509 -57.3335 -57.3335 -57.3188 -57.3188 -57.3140 -57.3140 -57.3115 -57.3115 -57.3071 -57.3071 -29.5526 -29.5526 -29.5280 -29.5280 -29.4913 -29.4913 -29.4754 -29.4754 -29.4536 -29.4536 -29.4300 -29.4300 -29.3137 -29.3137 -29.2625 -29.2625 -28.6198 -28.6198 -28.5940 -28.5940 -28.5695 -28.5695 -28.5502 -28.5502 -28.5488 -28.5488 -28.5200 -28.5200 -28.4430 -28.4430 -28.4259 -28.4259 -28.4214 -28.4214 -28.3499 -28.3499 -28.3175 -28.3175 -28.2953 -28.2953 -28.2733 -28.2733 -28.2158 -28.2158 -28.1899 -28.1899 -28.1808 -28.1808 7.2937 7.2937 9.2896 9.2896 9.6979 9.6979 10.2512 10.2512 10.4568 10.4568 10.6458 10.6458 10.6772 10.6772 10.7198 10.7198 10.9978 10.9978 11.1665 11.1665 11.3148 11.3148 11.5601 11.5601 11.5843 11.5843 11.6729 11.6729 12.0374 12.0374 12.0513 12.0513 12.1125 12.1125 12.1358 12.1358 12.3025 12.3025 12.3794 12.3794 12.3982 12.3982 12.4101 12.4101 12.4461 12.4461 12.8546 12.8546 12.9266 12.9266 12.9532 12.9532 12.9950 12.9950 13.1786 13.1786 13.2723 13.2723 13.3523 13.3523 13.7114 13.7114 13.8629 13.8629 14.1029 14.1029 14.1939 14.1939 14.2737 14.2737 14.3376 14.3376 14.3453 14.3453 14.4361 14.4361 14.4721 14.4721 14.5689 14.5689 14.5723 14.5723 14.6353 14.6353 14.7781 14.7781 14.8505 14.8505 15.0610 15.0610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1925 0.2056 ( 15208 PWs) bands (ev): -57.4297 -57.4297 -57.4155 -57.4155 -57.3433 -57.3433 -57.3368 -57.3368 -57.3158 -57.3158 -57.3130 -57.3130 -57.3127 -57.3127 -57.3080 -57.3080 -29.5475 -29.5475 -29.5358 -29.5358 -29.4829 -29.4829 -29.4757 -29.4757 -29.4524 -29.4524 -29.4408 -29.4408 -29.2986 -29.2986 -29.2736 -29.2736 -28.6134 -28.6134 -28.6007 -28.6007 -28.5572 -28.5572 -28.5495 -28.5495 -28.5395 -28.5395 -28.5130 -28.5130 -28.4906 -28.4906 -28.4612 -28.4612 -28.3723 -28.3723 -28.3347 -28.3347 -28.3160 -28.3160 -28.3031 -28.3031 -28.2615 -28.2615 -28.2298 -28.2298 -28.1884 -28.1884 -28.1829 -28.1829 7.5938 7.5938 8.4077 8.4077 10.1883 10.1883 10.2440 10.2440 10.5118 10.5118 10.5445 10.5445 10.7945 10.7945 10.8234 10.8234 11.0219 11.0219 11.0424 11.0424 11.2968 11.2968 11.5587 11.5587 11.7416 11.7416 11.7726 11.7726 11.9022 11.9022 11.9717 11.9717 12.1456 12.1456 12.1942 12.1942 12.2604 12.2604 12.3371 12.3371 12.4689 12.4689 12.4989 12.4989 12.6396 12.6396 12.7692 12.7692 12.8057 12.8057 13.0035 13.0035 13.0755 13.0755 13.1761 13.1761 13.2955 13.2955 13.3097 13.3097 13.6829 13.6829 13.7394 13.7394 13.9434 13.9434 14.2293 14.2293 14.2858 14.2858 14.2989 14.2989 14.3484 14.3484 14.3861 14.3861 14.4731 14.4731 14.5163 14.5163 14.6552 14.6552 14.7209 14.7209 14.7635 14.7635 14.8555 14.8555 15.0742 15.0743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3849-0.0000 ( 15202 PWs) bands (ev): -57.4195 -57.4195 -57.3937 -57.3937 -57.3528 -57.3528 -57.3506 -57.3506 -57.3316 -57.3316 -57.3136 -57.3136 -57.3107 -57.3107 -57.2994 -57.2994 -29.5247 -29.5247 -29.5152 -29.5152 -29.4893 -29.4893 -29.4488 -29.4488 -29.4310 -29.4310 -29.4100 -29.4100 -29.3352 -29.3352 -29.2826 -29.2826 -28.6325 -28.6325 -28.5840 -28.5840 -28.5696 -28.5696 -28.5422 -28.5422 -28.5013 -28.5013 -28.4906 -28.4906 -28.4366 -28.4366 -28.4254 -28.4254 -28.4153 -28.4153 -28.3781 -28.3781 -28.3435 -28.3435 -28.3167 -28.3167 -28.2808 -28.2808 -28.2586 -28.2586 -28.2317 -28.2317 -28.1878 -28.1878 8.0522 8.0522 9.6616 9.6616 10.1641 10.1641 10.1764 10.1764 10.2335 10.2335 10.6152 10.6152 10.7252 10.7252 10.7679 10.7679 11.1433 11.1433 11.2378 11.2378 11.6745 11.6745 11.6955 11.6955 11.7643 11.7643 11.7705 11.7705 11.9172 11.9172 12.0112 12.0112 12.2541 12.2541 12.3135 12.3135 12.3277 12.3277 12.3909 12.3909 12.4182 12.4182 12.4403 12.4403 12.5423 12.5423 12.5504 12.5504 12.5723 12.5723 12.6341 12.6341 12.6640 12.6640 12.9901 12.9901 12.9956 12.9956 13.0503 13.0503 13.2960 13.2960 13.3130 13.3130 13.4586 13.4586 13.8112 13.8112 14.1458 14.1458 14.2794 14.2794 14.3959 14.3959 14.5484 14.5484 14.5869 14.5869 14.6723 14.6723 14.7140 14.7140 14.7872 14.7872 14.8243 14.8243 15.0495 15.0495 15.0923 15.0923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8976 0.8976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2056 ( 15207 PWs) bands (ev): -57.4144 -57.4144 -57.4026 -57.4026 -57.3543 -57.3543 -57.3532 -57.3532 -57.3203 -57.3203 -57.3127 -57.3127 -57.3105 -57.3105 -57.3053 -57.3053 -29.5207 -29.5207 -29.5155 -29.5155 -29.4851 -29.4851 -29.4667 -29.4667 -29.4221 -29.4221 -29.4132 -29.4132 -29.3200 -29.3200 -29.2940 -29.2940 -28.6214 -28.6214 -28.5982 -28.5982 -28.5542 -28.5542 -28.5381 -28.5381 -28.5029 -28.5029 -28.4892 -28.4892 -28.4744 -28.4744 -28.4554 -28.4554 -28.3760 -28.3760 -28.3565 -28.3565 -28.3383 -28.3383 -28.3145 -28.3145 -28.2898 -28.2898 -28.2707 -28.2707 -28.2181 -28.2181 -28.1971 -28.1971 8.3188 8.3188 9.0193 9.0193 10.1254 10.1254 10.2487 10.2487 10.5610 10.5610 10.6213 10.6213 10.8110 10.8110 10.9394 10.9394 10.9535 10.9535 11.3281 11.3281 11.3682 11.3682 11.4983 11.4983 11.8891 11.8891 11.9259 11.9259 11.9548 11.9548 12.0847 12.0847 12.1133 12.1133 12.1857 12.1857 12.3321 12.3321 12.3518 12.3518 12.4266 12.4266 12.5228 12.5228 12.5321 12.5321 12.5805 12.5805 12.6204 12.6204 12.6359 12.6359 12.7991 12.7991 12.9710 12.9710 13.0512 13.0512 13.2192 13.2192 13.2912 13.2912 13.3947 13.3947 13.5026 13.5026 13.8758 13.8758 14.0555 14.0555 14.0823 14.0823 14.2447 14.2447 14.3189 14.3189 14.3824 14.3824 14.4685 14.4685 14.7710 14.7710 14.8395 14.8395 14.9843 14.9843 15.0081 15.0081 15.1773 15.1773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2576 0.2576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 15214 PWs) bands (ev): -57.4089 -57.4089 -57.3859 -57.3859 -57.3675 -57.3675 -57.3511 -57.3511 -57.3395 -57.3395 -57.3117 -57.3117 -57.3117 -57.3117 -57.2975 -57.2975 -29.5211 -29.5211 -29.5026 -29.5026 -29.4876 -29.4876 -29.4339 -29.4339 -29.4131 -29.4131 -29.3904 -29.3904 -29.3490 -29.3490 -29.3039 -29.3039 -28.6387 -28.6387 -28.5737 -28.5737 -28.5725 -28.5725 -28.5419 -28.5419 -28.4705 -28.4705 -28.4532 -28.4532 -28.4296 -28.4296 -28.4230 -28.4230 -28.4167 -28.4167 -28.3902 -28.3902 -28.3736 -28.3736 -28.3523 -28.3523 -28.2815 -28.2815 -28.2769 -28.2769 -28.2536 -28.2536 -28.1888 -28.1888 8.9628 8.9628 9.2792 9.2792 10.0307 10.0307 10.1700 10.1700 10.4394 10.4394 10.7074 10.7074 10.8146 10.8146 10.8578 10.8578 10.9106 10.9106 11.4113 11.4113 11.7166 11.7166 11.7625 11.7625 11.8860 11.8860 12.0268 12.0268 12.0344 12.0344 12.0881 12.0881 12.1791 12.1791 12.2083 12.2083 12.2611 12.2611 12.3510 12.3510 12.4502 12.4502 12.4908 12.4908 12.5237 12.5237 12.5346 12.5346 12.6448 12.6448 12.6496 12.6496 12.6608 12.6608 12.7109 12.7109 12.8123 12.8123 12.9005 12.9005 12.9189 12.9189 13.0153 13.0153 13.0506 13.0506 13.4087 13.4087 14.2412 14.2412 14.4298 14.4298 14.5508 14.5508 14.5520 14.5520 14.6732 14.6732 14.7473 14.7473 14.8267 14.8267 14.8337 14.8337 14.8564 14.8564 14.8908 14.8908 14.9431 14.9431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2056 ( 15212 PWs) bands (ev): -57.4039 -57.4039 -57.3912 -57.3912 -57.3675 -57.3675 -57.3617 -57.3617 -57.3221 -57.3221 -57.3117 -57.3117 -57.3116 -57.3116 -57.3043 -57.3043 -29.5133 -29.5133 -29.5030 -29.5030 -29.4856 -29.4856 -29.4643 -29.4643 -29.3919 -29.3919 -29.3877 -29.3877 -29.3401 -29.3401 -29.3158 -29.3158 -28.6256 -28.6256 -28.5965 -28.5965 -28.5539 -28.5539 -28.5352 -28.5352 -28.4893 -28.4893 -28.4740 -28.4740 -28.4391 -28.4391 -28.4280 -28.4280 -28.3926 -28.3926 -28.3900 -28.3900 -28.3539 -28.3539 -28.3322 -28.3322 -28.3060 -28.3060 -28.2919 -28.2919 -28.2280 -28.2280 -28.2003 -28.2003 9.1496 9.1496 9.4509 9.4509 9.6802 9.6802 10.0004 10.0004 10.5862 10.5862 10.6535 10.6535 10.7953 10.7953 10.8028 10.8028 11.0566 11.0566 11.4885 11.4885 11.5585 11.5585 11.6661 11.6661 11.9613 11.9613 12.0149 12.0149 12.0342 12.0342 12.0787 12.0787 12.1037 12.1037 12.1089 12.1089 12.3073 12.3073 12.3792 12.3792 12.3980 12.3980 12.4174 12.4174 12.5305 12.5305 12.5338 12.5338 12.5573 12.5573 12.5938 12.5938 12.6350 12.6350 12.7483 12.7483 12.8685 12.8685 12.9796 12.9796 13.0077 13.0077 13.0917 13.0917 13.4384 13.4384 13.6572 13.6572 14.0628 14.0628 14.0947 14.0947 14.3353 14.3353 14.4277 14.4277 14.4903 14.4903 14.5085 14.5085 14.8273 14.8273 14.8675 14.8675 15.0028 15.0028 15.0872 15.0872 15.1433 15.1433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9749 0.9749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 15214 PWs) bands (ev): -57.4233 -57.4233 -57.3977 -57.3977 -57.3514 -57.3514 -57.3491 -57.3491 -57.3284 -57.3284 -57.3125 -57.3125 -57.3117 -57.3117 -57.3007 -57.3007 -29.5267 -29.5267 -29.5219 -29.5219 -29.4894 -29.4894 -29.4584 -29.4584 -29.4310 -29.4310 -29.4231 -29.4231 -29.3285 -29.3285 -29.2757 -29.2757 -28.6287 -28.6287 -28.5941 -28.5941 -28.5642 -28.5642 -28.5355 -28.5355 -28.5212 -28.5212 -28.5036 -28.5036 -28.4370 -28.4370 -28.4255 -28.4255 -28.4178 -28.4178 -28.3723 -28.3723 -28.3269 -28.3269 -28.3124 -28.3124 -28.2787 -28.2787 -28.2495 -28.2495 -28.2144 -28.2144 -28.1934 -28.1934 7.8097 7.8097 9.5780 9.5780 10.0193 10.0193 10.2722 10.2722 10.4225 10.4225 10.4420 10.4420 10.7121 10.7121 10.9095 10.9095 11.0741 11.0741 11.1247 11.1247 11.4749 11.4749 11.6402 11.6402 11.7512 11.7512 11.7859 11.7859 11.9131 11.9131 12.0875 12.0875 12.1326 12.1326 12.2650 12.2650 12.3170 12.3170 12.3569 12.3569 12.4349 12.4349 12.4536 12.4536 12.5793 12.5793 12.6001 12.6001 12.6702 12.6702 12.8018 12.8018 12.8579 12.8579 12.9675 12.9675 12.9882 12.9882 13.1377 13.1377 13.2944 13.2944 13.6317 13.6317 13.6932 13.6932 13.8614 13.8614 14.0929 14.0929 14.2464 14.2464 14.3513 14.3513 14.3619 14.3619 14.4943 14.4943 14.6057 14.6057 14.6138 14.6138 14.7479 14.7479 14.9979 14.9979 15.1331 15.1331 15.1455 15.1455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.1667 0.2887 0.2056 ( 15199 PWs) bands (ev): -57.4185 -57.4185 -57.4057 -57.4057 -57.3510 -57.3510 -57.3486 -57.3486 -57.3189 -57.3189 -57.3124 -57.3124 -57.3120 -57.3120 -57.3050 -57.3050 -29.5249 -29.5249 -29.5213 -29.5213 -29.4844 -29.4844 -29.4688 -29.4688 -29.4299 -29.4299 -29.4254 -29.4254 -29.3129 -29.3129 -29.2871 -29.2871 -28.6196 -28.6196 -28.6004 -28.6004 -28.5538 -28.5538 -28.5353 -28.5353 -28.5151 -28.5151 -28.5027 -28.5027 -28.4783 -28.4783 -28.4574 -28.4574 -28.3733 -28.3733 -28.3518 -28.3518 -28.3303 -28.3303 -28.3086 -28.3086 -28.2815 -28.2815 -28.2547 -28.2547 -28.2113 -28.2113 -28.1996 -28.1996 8.0883 8.0883 8.8307 8.8307 10.3286 10.3286 10.3711 10.3711 10.4413 10.4413 10.5170 10.5170 10.6149 10.6149 10.9612 10.9612 11.1491 11.1491 11.2457 11.2457 11.3404 11.3404 11.4910 11.4910 11.8248 11.8248 11.8400 11.8400 11.8813 11.8813 12.0715 12.0715 12.1977 12.1977 12.2156 12.2156 12.2632 12.2632 12.2798 12.2798 12.4820 12.4820 12.4932 12.4932 12.5417 12.5417 12.5860 12.5860 12.7566 12.7566 12.8758 12.8758 12.9649 12.9649 12.9743 12.9743 13.0955 13.0955 13.1307 13.1307 13.4770 13.4770 13.5497 13.5497 13.6041 13.6041 13.8859 13.8859 14.0406 14.0406 14.1391 14.1391 14.2121 14.2121 14.2947 14.2947 14.3919 14.3919 14.4315 14.4315 14.6116 14.6116 14.7709 14.7709 14.9180 14.9180 15.1367 15.1367 15.1893 15.1893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6946 0.6946 0.0107 0.0107 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 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 = 0.1667 0.4811-0.0000 ( 15209 PWs) bands (ev): -57.4094 -57.4094 -57.3849 -57.3849 -57.3674 -57.3674 -57.3508 -57.3508 -57.3395 -57.3395 -57.3123 -57.3123 -57.3117 -57.3117 -57.2975 -57.2975 -29.5199 -29.5199 -29.5008 -29.5008 -29.4851 -29.4851 -29.4350 -29.4350 -29.4210 -29.4210 -29.3855 -29.3855 -29.3531 -29.3531 -29.3012 -29.3012 -28.6388 -28.6388 -28.5908 -28.5908 -28.5595 -28.5595 -28.5316 -28.5316 -28.4862 -28.4862 -28.4521 -28.4521 -28.4364 -28.4364 -28.4242 -28.4242 -28.4115 -28.4115 -28.3928 -28.3928 -28.3638 -28.3638 -28.3351 -28.3351 -28.2908 -28.2908 -28.2756 -28.2756 -28.2475 -28.2475 -28.1995 -28.1995 8.7065 8.7065 9.7369 9.7369 10.0447 10.0447 10.2389 10.2389 10.4512 10.4512 10.6084 10.6084 10.6425 10.6425 10.8150 10.8150 10.8577 10.8577 11.3035 11.3035 11.7676 11.7676 11.8037 11.8037 11.9128 11.9128 11.9280 11.9280 11.9814 11.9814 12.0668 12.0668 12.0814 12.0814 12.2252 12.2252 12.3048 12.3048 12.3895 12.3895 12.4332 12.4332 12.4490 12.4490 12.5775 12.5775 12.5899 12.5899 12.6003 12.6003 12.6536 12.6536 12.7102 12.7102 12.8387 12.8387 12.8861 12.8861 12.8990 12.8990 12.9646 12.9646 13.1262 13.1262 13.2129 13.2129 13.4421 13.4421 14.0836 14.0836 14.1925 14.1925 14.2398 14.2398 14.3296 14.3296 14.5136 14.5136 14.7251 14.7251 14.7863 14.7863 14.9540 14.9540 14.9864 14.9864 15.0723 15.0723 15.1472 15.1472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9672 0.9672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2056 ( 15196 PWs) bands (ev): -57.4030 -57.4030 -57.3905 -57.3905 -57.3668 -57.3668 -57.3628 -57.3628 -57.3218 -57.3218 -57.3119 -57.3119 -57.3114 -57.3114 -57.3028 -57.3028 -29.5122 -29.5122 -29.5005 -29.5005 -29.4838 -29.4838 -29.4652 -29.4652 -29.3993 -29.3993 -29.3878 -29.3878 -29.3396 -29.3396 -29.3130 -29.3130 -28.6278 -28.6278 -28.5973 -28.5973 -28.5544 -28.5544 -28.5279 -28.5279 -28.4963 -28.4963 -28.4753 -28.4753 -28.4437 -28.4437 -28.4333 -28.4333 -28.3935 -28.3935 -28.3739 -28.3739 -28.3555 -28.3555 -28.3228 -28.3228 -28.3107 -28.3107 -28.2794 -28.2794 -28.2336 -28.2336 -28.2095 -28.2095 8.9320 8.9320 9.4926 9.4926 9.9219 9.9219 10.2010 10.2010 10.5238 10.5238 10.6452 10.6452 10.6946 10.6946 10.7275 10.7275 11.1082 11.1082 11.3827 11.3827 11.5659 11.5659 11.6710 11.6710 11.8755 11.8755 11.9602 11.9602 12.0391 12.0391 12.0457 12.0457 12.1205 12.1205 12.1542 12.1542 12.3061 12.3061 12.3292 12.3292 12.3704 12.3704 12.4182 12.4182 12.4454 12.4454 12.5218 12.5218 12.5861 12.5861 12.6534 12.6534 12.6864 12.6864 12.7931 12.7931 12.9470 12.9470 13.0065 13.0065 13.1172 13.1172 13.3239 13.3239 13.4890 13.4890 13.5929 13.5929 13.9384 13.9384 14.0285 14.0285 14.0779 14.0779 14.2817 14.2817 14.4918 14.4918 14.5546 14.5546 14.6497 14.6497 14.7922 14.7922 15.1443 15.1443 15.1820 15.1820 15.2462 15.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4845 0.4845 0.0005 0.0005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 15192 PWs) bands (ev): -57.3978 -57.3978 -57.3778 -57.3778 -57.3778 -57.3778 -57.3516 -57.3516 -57.3464 -57.3464 -57.3123 -57.3123 -57.3123 -57.3123 -57.2948 -57.2948 -29.5189 -29.5189 -29.4870 -29.4870 -29.4849 -29.4849 -29.4350 -29.4350 -29.4042 -29.4042 -29.3688 -29.3688 -29.3685 -29.3685 -29.3160 -29.3160 -28.6434 -28.6434 -28.5819 -28.5819 -28.5755 -28.5755 -28.5082 -28.5082 -28.4857 -28.4857 -28.4407 -28.4407 -28.4250 -28.4250 -28.4170 -28.4170 -28.4114 -28.4114 -28.3935 -28.3935 -28.3881 -28.3881 -28.3274 -28.3274 -28.3184 -28.3184 -28.2661 -28.2661 -28.2628 -28.2628 -28.2106 -28.2106 9.3156 9.3156 9.7829 9.7829 9.8015 9.8015 10.3684 10.3684 10.5268 10.5268 10.5945 10.5945 10.5955 10.5955 10.6818 10.6818 10.6885 10.6885 11.2075 11.2075 11.8584 11.8584 11.8611 11.8611 11.8932 11.8932 11.9044 11.9044 12.1461 12.1461 12.1501 12.1501 12.1526 12.1526 12.2504 12.2504 12.2646 12.2646 12.2836 12.2836 12.3007 12.3007 12.5155 12.5155 12.5771 12.5771 12.5796 12.5796 12.6080 12.6080 12.6885 12.6885 12.7098 12.7098 12.8289 12.8289 12.8316 12.8316 12.9483 12.9483 12.9855 12.9855 13.0943 13.0943 13.1011 13.1011 13.3895 13.3895 14.0227 14.0227 14.0737 14.0737 14.0786 14.0786 14.0908 14.0908 14.0973 14.0973 14.5650 14.5650 15.1223 15.1223 15.1332 15.1332 15.1732 15.1732 15.1925 15.1925 15.2273 15.2273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2056 ( 15213 PWs) bands (ev): -57.3936 -57.3936 -57.3788 -57.3788 -57.3788 -57.3788 -57.3732 -57.3732 -57.3225 -57.3225 -57.3124 -57.3124 -57.3124 -57.3124 -57.3027 -57.3027 -29.5092 -29.5092 -29.4869 -29.4869 -29.4851 -29.4851 -29.4659 -29.4659 -29.3738 -29.3738 -29.3689 -29.3689 -29.3643 -29.3643 -29.3303 -29.3303 -28.6333 -28.6333 -28.5932 -28.5932 -28.5617 -28.5617 -28.5141 -28.5141 -28.5028 -28.5028 -28.4573 -28.4573 -28.4310 -28.4310 -28.4134 -28.4134 -28.3943 -28.3943 -28.3904 -28.3904 -28.3714 -28.3714 -28.3354 -28.3354 -28.3129 -28.3129 -28.2776 -28.2776 -28.2468 -28.2468 -28.2213 -28.2213 9.4589 9.4589 9.8548 9.8548 9.9606 9.9606 9.9802 9.9802 10.3968 10.3968 10.4065 10.4065 10.7146 10.7146 10.7146 10.7146 11.1336 11.1336 11.3242 11.3242 11.6812 11.6812 11.6864 11.6864 11.8467 11.8467 11.9115 11.9115 12.0686 12.0686 12.0756 12.0756 12.1861 12.1861 12.1900 12.1900 12.2175 12.2175 12.2323 12.2323 12.3436 12.3436 12.3544 12.3544 12.4117 12.4117 12.4130 12.4130 12.5654 12.5654 12.5690 12.5690 12.7700 12.7700 12.8664 12.8664 12.8769 12.8769 12.9600 12.9600 13.2826 13.2826 13.3586 13.3586 13.3730 13.3730 13.5924 13.5924 13.8325 13.8325 13.8331 13.8331 13.9275 13.9275 14.2281 14.2281 14.3724 14.3724 14.4202 14.4202 14.7672 14.7672 14.7768 14.7768 15.2119 15.2119 15.2340 15.2340 15.4757 15.4787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.0005 0.0005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.4882 ev ! total energy = -1409.51161689 Ry Harris-Foulkes estimate = -1409.51161689 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -822.76907930 Ry hartree contribution = 464.10073874 Ry xc contribution = -183.84243438 Ry ewald contribution = -867.00016773 Ry smearing contrib. (-TS) = -0.00067422 Ry convergence has been achieved in 33 iterations Writing output data file ZrCr2.save init_run : 5.26s CPU 5.69s WALL ( 1 calls) electrons : 391.56s CPU 403.06s WALL ( 1 calls) Called by init_run: wfcinit : 5.11s CPU 5.34s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 351.05s CPU 361.97s WALL ( 33 calls) sum_band : 39.92s CPU 40.22s WALL ( 33 calls) v_of_rho : 0.23s CPU 0.23s WALL ( 34 calls) v_h : 0.02s CPU 0.02s WALL ( 34 calls) v_xc : 0.21s CPU 0.21s WALL ( 34 calls) mix_rho : 0.29s CPU 0.29s WALL ( 33 calls) Called by c_bands: init_us_2 : 1.35s CPU 1.36s WALL ( 938 calls) cegterg : 331.76s CPU 341.01s WALL ( 462 calls) Called by sum_band: Called by *egterg: h_psi : 216.61s CPU 218.43s WALL ( 1989 calls) g_psi : 0.59s CPU 0.53s WALL ( 1513 calls) cdiaghg : 68.98s CPU 70.06s WALL ( 1975 calls) cegterg:over : 18.48s CPU 18.46s WALL ( 1513 calls) cegterg:upda : 16.51s CPU 16.56s WALL ( 1513 calls) cegterg:last : 7.01s CPU 7.01s WALL ( 476 calls) cdiaghg:chol : 4.26s CPU 4.45s WALL ( 1975 calls) cdiaghg:inve : 3.34s CPU 3.44s WALL ( 1975 calls) cdiaghg:para : 6.36s CPU 6.23s WALL ( 3950 calls) Called by h_psi: h_psi:vloc : 171.36s CPU 172.89s WALL ( 1989 calls) h_psi:vnl : 44.09s CPU 44.12s WALL ( 1989 calls) add_vuspsi : 20.91s CPU 21.06s WALL ( 1989 calls) General routines calbec : 23.16s CPU 23.06s WALL ( 1989 calls) fft : 0.20s CPU 0.24s WALL ( 575 calls) fftw : 195.88s CPU 197.58s WALL ( 818740 calls) Parallel routines fft_scatter : 54.77s CPU 55.77s WALL ( 819315 calls) PWSCF : 6m41.61s CPU 6m55.66s WALL This run was terminated on: 17:29:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=