Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:20:51 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 56 56 15 3338 3338 479 Max 58 58 16 3343 3343 488 Sum 2053 2053 559 120245 120245 17429 bravais-lattice index = 14 lattice parameter (alat) = 9.5941 a.u. unit-cell volume = 1243.3859 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 160.00 number of Kohn-Sham states= 192 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)= 9.594139 celldm(2)= 1.000000 celldm(3)= 1.625763 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 1.625763 ) 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 0.615096 ) 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Cr 14.00 51.99610 Cr( 1.00) Hf 12.00 178.49000 Hf( 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 ) ( -0.8128816 ) 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 ) ( 0.8128816 ) 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 ) ( -0.8128816 ) 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 ) ( -0.8128816 ) 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 ) ( 0.8128816 ) 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 ) ( 0.8128816 ) 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 ) ( 0.8128816 ) 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 ) ( -0.8128816 ) 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 ) ( 0.8128816 ) 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 ) ( 0.8128816 ) 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 ) ( -0.8128816 ) 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 ) ( -0.8128816 ) 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 0.2050319), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2050319), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2050319), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2050319), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2050319), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2050319), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2050319), 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: 120245 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.47 Mb ( 844, 192) NL pseudopotentials 2.63 Mb ( 422, 408) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3339) G-vector shells 0.01 Mb ( 1524) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.89 Mb ( 844, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 2.39 Mb ( 408, 2, 192) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 159.98142, renormalised to 160.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 78.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 28.9 secs total energy = -1860.11769623 Ry Harris-Foulkes estimate = -1874.07181884 Ry estimated scf accuracy < 16.93005014 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 64.5 secs total energy = -1860.52054548 Ry Harris-Foulkes estimate = -1898.01689800 Ry estimated scf accuracy < 116.28414741 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 86.7 secs total energy = -1871.00347730 Ry Harris-Foulkes estimate = -1871.74535726 Ry estimated scf accuracy < 12.03446022 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-03, avg # of iterations = 1.3 total cpu time spent up to now is 100.3 secs total energy = -1871.45230662 Ry Harris-Foulkes estimate = -1871.29253061 Ry estimated scf accuracy < 3.17076242 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 1.5 total cpu time spent up to now is 114.0 secs total energy = -1870.63699455 Ry Harris-Foulkes estimate = -1871.49384002 Ry estimated scf accuracy < 3.23297550 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 4.2 total cpu time spent up to now is 132.8 secs total energy = -1871.05993109 Ry Harris-Foulkes estimate = -1871.08442256 Ry estimated scf accuracy < 0.24389156 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 4.0 total cpu time spent up to now is 150.8 secs total energy = -1871.05593442 Ry Harris-Foulkes estimate = -1871.07711630 Ry estimated scf accuracy < 0.14250049 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-05, avg # of iterations = 2.0 total cpu time spent up to now is 164.9 secs total energy = -1871.05799102 Ry Harris-Foulkes estimate = -1871.06263011 Ry estimated scf accuracy < 0.02474098 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 6.3 total cpu time spent up to now is 190.3 secs total energy = -1871.06266591 Ry Harris-Foulkes estimate = -1871.06499180 Ry estimated scf accuracy < 0.01014310 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-06, avg # of iterations = 4.9 total cpu time spent up to now is 209.1 secs total energy = -1871.06403549 Ry Harris-Foulkes estimate = -1871.06417558 Ry estimated scf accuracy < 0.00099125 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-07, avg # of iterations = 4.6 total cpu time spent up to now is 227.9 secs total energy = -1871.06398352 Ry Harris-Foulkes estimate = -1871.06415098 Ry estimated scf accuracy < 0.00058313 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-07, avg # of iterations = 3.7 total cpu time spent up to now is 245.8 secs total energy = -1871.06407690 Ry Harris-Foulkes estimate = -1871.06408811 Ry estimated scf accuracy < 0.00005991 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-08, avg # of iterations = 3.6 total cpu time spent up to now is 263.0 secs total energy = -1871.06408200 Ry Harris-Foulkes estimate = -1871.06408393 Ry estimated scf accuracy < 0.00001000 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-09, avg # of iterations = 4.9 total cpu time spent up to now is 283.0 secs total energy = -1871.06408391 Ry Harris-Foulkes estimate = -1871.06408393 Ry estimated scf accuracy < 0.00000047 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-10, avg # of iterations = 4.2 total cpu time spent up to now is 302.0 secs total energy = -1871.06408392 Ry Harris-Foulkes estimate = -1871.06408397 Ry estimated scf accuracy < 0.00000042 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 1.1 total cpu time spent up to now is 315.2 secs total energy = -1871.06408393 Ry Harris-Foulkes estimate = -1871.06408394 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-11, avg # of iterations = 4.1 total cpu time spent up to now is 334.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15051 PWs) bands (ev): -54.4644 -54.4644 -54.4223 -54.4223 -54.3651 -54.3651 -54.3285 -54.3285 -54.3273 -54.3273 -54.3273 -54.3273 -54.3240 -54.3240 -54.3240 -54.3240 -44.5015 -44.5015 -44.4873 -44.4873 -44.4622 -44.4622 -44.4477 -44.4477 -26.5938 -26.5938 -26.5476 -26.5476 -26.5186 -26.5186 -26.4990 -26.4990 -26.4883 -26.4883 -26.4479 -26.4479 -26.3164 -26.3164 -26.2635 -26.2635 -25.6238 -25.6238 -25.6073 -25.6073 -25.5942 -25.5942 -25.5937 -25.5937 -25.5765 -25.5765 -25.5397 -25.5397 -25.4626 -25.4626 -25.4376 -25.4376 -25.4335 -25.4335 -25.3426 -25.3426 -25.3085 -25.3085 -25.3042 -25.3042 -25.2683 -25.2683 -25.1948 -25.1948 -25.1833 -25.1833 -25.1702 -25.1702 -18.9008 -18.9008 -18.8549 -18.8549 -18.7786 -18.7786 -18.7295 -18.7295 -11.3079 -11.3079 -11.2950 -11.2950 -11.2766 -11.2766 -11.1718 -11.1718 -11.0824 -11.0824 -10.9532 -10.9532 -10.9502 -10.9502 -10.9149 -10.9149 9.3986 9.3986 11.7802 11.7802 11.9910 11.9910 12.9581 12.9581 13.2777 13.2777 13.5052 13.5052 13.6452 13.6452 13.6496 13.6496 13.8107 13.8107 13.8161 13.8161 14.1801 14.1801 14.2970 14.2970 14.5031 14.5031 14.6037 14.6037 14.9490 14.9490 14.9985 14.9985 14.9995 14.9995 15.0707 15.0707 15.2258 15.2258 15.4098 15.4098 15.4140 15.4140 15.4194 15.4194 15.5109 15.5109 15.9583 15.9583 16.1603 16.1603 16.1781 16.1781 16.1999 16.1999 16.2908 16.2908 16.3214 16.3214 16.5695 16.5695 17.0423 17.0423 17.2572 17.2572 17.2850 17.2850 17.3273 17.3273 17.3933 17.3933 17.4127 17.4127 17.5092 17.5092 17.5583 17.5583 17.5858 17.5858 17.6316 17.6316 17.6345 17.6345 17.6643 17.6643 17.6883 17.6883 17.9380 17.9380 17.9495 17.9495 17.9762 17.9762 18.0472 18.0472 18.0863 18.0863 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2050 ( 15056 PWs) bands (ev): -54.4563 -54.4563 -54.4379 -54.4379 -54.3521 -54.3521 -54.3370 -54.3370 -54.3264 -54.3264 -54.3264 -54.3264 -54.3248 -54.3248 -54.3248 -54.3248 -44.4987 -44.4987 -44.4920 -44.4920 -44.4574 -44.4574 -44.4505 -44.4505 -26.5860 -26.5860 -26.5661 -26.5661 -26.4963 -26.4963 -26.4962 -26.4962 -26.4910 -26.4910 -26.4641 -26.4641 -26.3012 -26.3012 -26.2751 -26.2751 -25.6210 -25.6210 -25.6126 -25.6126 -25.5837 -25.5837 -25.5764 -25.5764 -25.5740 -25.5740 -25.5276 -25.5276 -25.5213 -25.5213 -25.4802 -25.4802 -25.3752 -25.3752 -25.3237 -25.3237 -25.3181 -25.3181 -25.3087 -25.3087 -25.2520 -25.2520 -25.2127 -25.2127 -25.1800 -25.1800 -25.1733 -25.1733 -18.8921 -18.8921 -18.8703 -18.8703 -18.7623 -18.7623 -18.7389 -18.7389 -11.3006 -11.3006 -11.2850 -11.2850 -11.2737 -11.2737 -11.2188 -11.2188 -11.0340 -11.0340 -10.9761 -10.9761 -10.9409 -10.9409 -10.9233 -10.9233 9.7274 9.7274 10.6368 10.6368 12.7822 12.7822 12.9129 12.9129 13.2935 13.2935 13.6935 13.6935 13.7064 13.7064 13.7369 13.7369 13.7827 13.7827 13.7900 13.7900 14.0366 14.0366 14.4165 14.4165 14.6651 14.6651 14.7030 14.7030 14.7659 14.7659 14.8954 14.8954 15.1080 15.1080 15.1228 15.1228 15.2642 15.2642 15.2868 15.2868 15.4491 15.4491 15.5632 15.5632 15.5802 15.5802 15.8556 15.8556 15.8668 15.8668 16.1640 16.1640 16.1938 16.1938 16.3479 16.3479 16.3725 16.3725 16.4987 16.4987 16.6340 16.6340 16.9118 16.9118 17.3506 17.3506 17.4247 17.4247 17.4908 17.4908 17.5003 17.5003 17.5652 17.5652 17.5798 17.5798 17.6042 17.6042 17.6419 17.6419 17.6753 17.6753 17.6819 17.6819 17.7098 17.7098 17.7416 17.7416 17.9411 17.9411 18.1099 18.1099 18.1948 18.1948 18.5001 18.5001 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.3152 0.3152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15029 PWs) bands (ev): -54.4559 -54.4559 -54.4191 -54.4191 -54.3648 -54.3648 -54.3400 -54.3400 -54.3315 -54.3315 -54.3267 -54.3267 -54.3236 -54.3236 -54.3176 -54.3176 -44.4992 -44.4992 -44.4850 -44.4850 -44.4646 -44.4646 -44.4500 -44.4500 -26.5755 -26.5755 -26.5432 -26.5432 -26.5140 -26.5140 -26.4904 -26.4904 -26.4731 -26.4731 -26.4482 -26.4482 -26.3241 -26.3241 -26.2682 -26.2682 -25.6327 -25.6327 -25.6043 -25.6043 -25.5939 -25.5939 -25.5736 -25.5736 -25.5648 -25.5648 -25.5354 -25.5354 -25.4564 -25.4564 -25.4369 -25.4369 -25.4336 -25.4336 -25.3565 -25.3565 -25.3236 -25.3236 -25.2987 -25.2987 -25.2775 -25.2775 -25.2131 -25.2131 -25.1972 -25.1972 -25.1845 -25.1845 -18.8930 -18.8930 -18.8480 -18.8480 -18.7857 -18.7857 -18.7379 -18.7379 -11.3072 -11.3072 -11.2921 -11.2921 -11.2724 -11.2724 -11.1521 -11.1521 -11.0965 -11.0965 -10.9624 -10.9624 -10.9484 -10.9484 -10.9218 -10.9218 9.6886 9.6886 11.9858 11.9858 12.1607 12.1607 13.0670 13.0670 13.2318 13.2318 13.4808 13.4808 13.5230 13.5230 13.6293 13.6293 13.8727 13.8727 14.0768 14.0768 14.1420 14.1420 14.4110 14.4110 14.5205 14.5205 14.5920 14.5920 14.9426 14.9426 15.0315 15.0315 15.0645 15.0645 15.1651 15.1651 15.2595 15.2595 15.3752 15.3752 15.4093 15.4093 15.4411 15.4411 15.4608 15.4608 15.7745 15.7745 15.8797 15.8797 15.9248 15.9248 16.0144 16.0144 16.2225 16.2225 16.2288 16.2288 16.3876 16.3876 16.7601 16.7601 16.7790 16.7790 17.1000 17.1000 17.2006 17.2006 17.2779 17.2779 17.3929 17.3929 17.4520 17.4520 17.5043 17.5043 17.5347 17.5347 17.6165 17.6165 17.6547 17.6547 17.7430 17.7430 17.7680 17.7680 17.8905 17.8905 18.0996 18.0996 18.2805 18.2805 18.2866 18.2866 18.3973 18.3974 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2050 ( 15050 PWs) bands (ev): -54.4500 -54.4500 -54.4321 -54.4321 -54.3546 -54.3546 -54.3441 -54.3441 -54.3298 -54.3298 -54.3266 -54.3266 -54.3250 -54.3250 -54.3217 -54.3217 -44.4965 -44.4965 -44.4899 -44.4899 -44.4596 -44.4596 -44.4528 -44.4528 -26.5695 -26.5695 -26.5549 -26.5549 -26.5005 -26.5005 -26.4901 -26.4901 -26.4735 -26.4735 -26.4614 -26.4614 -26.3077 -26.3077 -26.2805 -26.2805 -25.6256 -25.6256 -25.6115 -25.6115 -25.5784 -25.5784 -25.5649 -25.5649 -25.5610 -25.5610 -25.5304 -25.5304 -25.5104 -25.5104 -25.4809 -25.4809 -25.3755 -25.3755 -25.3360 -25.3360 -25.3241 -25.3241 -25.3106 -25.3106 -25.2622 -25.2622 -25.2255 -25.2255 -25.1970 -25.1970 -25.1894 -25.1894 -18.8847 -18.8847 -18.8637 -18.8637 -18.7694 -18.7694 -18.7469 -18.7469 -11.3038 -11.3038 -11.2903 -11.2903 -11.2583 -11.2583 -11.2034 -11.2034 -11.0437 -11.0437 -10.9850 -10.9850 -10.9418 -10.9418 -10.9268 -10.9268 10.0075 10.0075 10.8857 10.8857 12.9045 12.9045 13.0227 13.0227 13.2941 13.2941 13.4827 13.4827 13.6914 13.6914 13.7377 13.7377 13.8727 13.8727 13.9619 13.9619 14.1068 14.1068 14.3849 14.3849 14.6099 14.6099 14.7173 14.7173 14.7939 14.7939 14.9405 14.9405 15.1050 15.1050 15.1808 15.1808 15.2269 15.2269 15.3125 15.3125 15.4006 15.4006 15.5630 15.5630 15.6692 15.6692 15.8147 15.8147 15.8412 15.8412 15.9830 15.9830 16.0152 16.0152 16.0933 16.0933 16.2831 16.2831 16.3407 16.3407 16.6009 16.6009 16.7611 16.7611 16.9906 16.9906 17.1946 17.1946 17.2680 17.2680 17.3056 17.3056 17.3739 17.3739 17.4397 17.4397 17.5101 17.5101 17.5571 17.5571 17.7294 17.7294 17.7818 17.7818 17.8337 17.8337 17.9065 17.9065 18.1052 18.1052 18.1254 18.1254 18.2557 18.2557 18.3269 18.3269 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15002 PWs) bands (ev): -54.4418 -54.4418 -54.4041 -54.4041 -54.3643 -54.3643 -54.3585 -54.3585 -54.3453 -54.3453 -54.3249 -54.3249 -54.3232 -54.3232 -54.3113 -54.3113 -44.4933 -44.4933 -44.4790 -44.4790 -44.4706 -44.4706 -44.4561 -44.4561 -26.5432 -26.5432 -26.5370 -26.5370 -26.5038 -26.5038 -26.4638 -26.4638 -26.4476 -26.4476 -26.4326 -26.4326 -26.3469 -26.3469 -26.2844 -26.2844 -25.6444 -25.6444 -25.5985 -25.5985 -25.5909 -25.5909 -25.5621 -25.5621 -25.5191 -25.5191 -25.4982 -25.4982 -25.4524 -25.4524 -25.4342 -25.4342 -25.4311 -25.4311 -25.3864 -25.3864 -25.3560 -25.3560 -25.3218 -25.3218 -25.2845 -25.2845 -25.2585 -25.2585 -25.2422 -25.2422 -25.1883 -25.1883 -18.8734 -18.8734 -18.8301 -18.8301 -18.8041 -18.8041 -18.7590 -18.7590 -11.3189 -11.3189 -11.2744 -11.2744 -11.2530 -11.2530 -11.1282 -11.1282 -11.1127 -11.1127 -10.9831 -10.9831 -10.9644 -10.9644 -10.9192 -10.9192 10.4997 10.4997 12.5220 12.5220 12.5925 12.5925 12.7589 12.7589 13.1768 13.1768 13.3927 13.3927 13.4230 13.4230 13.7533 13.7533 13.7877 13.7877 14.1019 14.1019 14.5665 14.5665 14.6190 14.6190 14.6827 14.6827 14.7020 14.7020 14.7811 14.7811 15.0110 15.0110 15.1745 15.1745 15.2766 15.2766 15.3562 15.3562 15.4105 15.4105 15.4355 15.4355 15.4462 15.4462 15.4915 15.4915 15.5021 15.5021 15.5296 15.5296 15.6287 15.6287 15.7190 15.7190 15.8787 15.8787 15.9131 15.9131 16.0731 16.0731 16.2085 16.2085 16.3073 16.3073 16.4649 16.4649 16.6918 16.6918 17.0824 17.0824 17.4054 17.4054 17.4765 17.4765 17.5924 17.5924 17.6440 17.6440 17.6833 17.6833 17.7497 17.7497 17.7819 17.7819 18.0063 18.0063 18.0199 18.0199 18.1570 18.1570 18.1691 18.1691 18.4170 18.4170 18.4585 18.4585 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8467 0.8467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2050 ( 15006 PWs) bands (ev): -54.4350 -54.4350 -54.4178 -54.4178 -54.3612 -54.3612 -54.3592 -54.3592 -54.3352 -54.3352 -54.3242 -54.3242 -54.3233 -54.3233 -54.3183 -54.3183 -44.4910 -44.4910 -44.4848 -44.4848 -44.4648 -44.4648 -44.4584 -44.4584 -26.5397 -26.5397 -26.5361 -26.5361 -26.4995 -26.4995 -26.4804 -26.4804 -26.4430 -26.4430 -26.4355 -26.4355 -26.3281 -26.3281 -26.2976 -26.2976 -25.6324 -25.6324 -25.6091 -25.6091 -25.5759 -25.5759 -25.5558 -25.5558 -25.5204 -25.5204 -25.5024 -25.5024 -25.4929 -25.4929 -25.4754 -25.4754 -25.3824 -25.3824 -25.3620 -25.3620 -25.3502 -25.3502 -25.3194 -25.3194 -25.2927 -25.2927 -25.2695 -25.2695 -25.2272 -25.2272 -25.2009 -25.2009 -18.8663 -18.8663 -18.8475 -18.8475 -18.7862 -18.7862 -18.7665 -18.7665 -11.3123 -11.3123 -11.2918 -11.2918 -11.2262 -11.2262 -11.1745 -11.1745 -11.0657 -11.0657 -11.0128 -11.0128 -10.9453 -10.9453 -10.9256 -10.9256 10.7890 10.7890 11.5708 11.5708 12.8391 12.8391 13.0336 13.0336 13.2761 13.2761 13.4199 13.4199 13.5232 13.5232 13.6851 13.6851 13.9165 13.9165 14.2125 14.2125 14.3055 14.3055 14.4204 14.4204 14.7476 14.7476 14.8516 14.8516 14.8963 14.8963 14.9603 14.9603 15.0382 15.0382 15.1517 15.1517 15.3327 15.3327 15.3495 15.3495 15.4032 15.4032 15.4960 15.4960 15.5188 15.5188 15.5559 15.5559 15.6140 15.6140 15.6639 15.6639 15.7600 15.7600 15.9007 15.9007 16.0467 16.0467 16.1578 16.1578 16.2681 16.2681 16.3376 16.3376 16.5288 16.5288 16.8157 16.8157 17.0248 17.0248 17.1600 17.1600 17.2462 17.2462 17.3734 17.3734 17.4306 17.4306 17.5174 17.5174 17.7950 17.7950 17.8427 17.8427 17.9579 17.9579 18.0406 18.0406 18.1847 18.1847 18.2618 18.2618 18.3349 18.3349 18.4980 18.4980 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0482 0.0482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15002 PWs) bands (ev): -54.4351 -54.4351 -54.3921 -54.3921 -54.3687 -54.3687 -54.3644 -54.3644 -54.3584 -54.3584 -54.3230 -54.3230 -54.3215 -54.3215 -54.3095 -54.3095 -44.4886 -44.4886 -44.4754 -44.4754 -44.4742 -44.4742 -44.4609 -44.4609 -26.5391 -26.5391 -26.5259 -26.5259 -26.4983 -26.4983 -26.4531 -26.4531 -26.4200 -26.4200 -26.4164 -26.4164 -26.3670 -26.3670 -26.2999 -26.2999 -25.6498 -25.6498 -25.5978 -25.5978 -25.5823 -25.5823 -25.5644 -25.5644 -25.4715 -25.4715 -25.4600 -25.4600 -25.4502 -25.4502 -25.4381 -25.4381 -25.4239 -25.4239 -25.4049 -25.4049 -25.4003 -25.4003 -25.3543 -25.3543 -25.2873 -25.2873 -25.2753 -25.2753 -25.2646 -25.2646 -25.1892 -25.1892 -18.8578 -18.8578 -18.8191 -18.8191 -18.8151 -18.8151 -18.7755 -18.7755 -11.3245 -11.3245 -11.2653 -11.2653 -11.2372 -11.2372 -11.1494 -11.1494 -11.0893 -11.0893 -10.9937 -10.9937 -10.9808 -10.9808 -10.9144 -10.9144 11.5779 11.5779 11.7282 11.7282 12.9276 12.9276 13.0747 13.0747 13.2056 13.2056 13.2230 13.2230 13.3625 13.3625 13.4146 13.4146 13.8611 13.8611 14.2657 14.2657 14.7090 14.7090 14.7420 14.7420 14.7481 14.7481 14.9243 14.9243 14.9928 14.9928 15.0654 15.0654 15.1476 15.1476 15.1835 15.1835 15.1982 15.1982 15.4416 15.4416 15.4999 15.4999 15.5152 15.5152 15.5318 15.5318 15.5372 15.5372 15.5723 15.5723 15.5781 15.5781 15.6086 15.6086 15.6314 15.6314 15.7620 15.7620 15.7724 15.7724 15.8253 15.8253 15.9621 15.9621 16.0723 16.0723 16.3242 16.3242 17.1851 17.1851 17.4470 17.4470 17.5565 17.5565 17.5935 17.5935 17.6895 17.6895 17.7064 17.7064 17.8106 17.8106 17.8427 17.8427 17.8579 17.8579 18.0779 18.0779 18.1157 18.1157 18.3155 18.3155 18.4006 18.4006 18.4035 18.4035 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.2050 ( 15024 PWs) bands (ev): -54.4283 -54.4283 -54.4091 -54.4091 -54.3703 -54.3703 -54.3693 -54.3693 -54.3368 -54.3368 -54.3239 -54.3239 -54.3226 -54.3226 -54.3170 -54.3170 -44.4868 -44.4868 -44.4818 -44.4818 -44.4678 -44.4678 -44.4627 -44.4627 -26.5317 -26.5317 -26.5249 -26.5249 -26.4976 -26.4976 -26.4784 -26.4784 -26.4161 -26.4161 -26.4105 -26.4105 -26.3477 -26.3477 -26.3143 -26.3143 -25.6357 -25.6357 -25.6074 -25.6074 -25.5748 -25.5748 -25.5554 -25.5554 -25.5057 -25.5057 -25.4935 -25.4935 -25.4404 -25.4404 -25.4346 -25.4346 -25.4195 -25.4195 -25.4101 -25.4101 -25.3609 -25.3609 -25.3344 -25.3344 -25.3112 -25.3112 -25.2913 -25.2913 -25.2366 -25.2366 -25.2032 -25.2032 -18.8524 -18.8524 -18.8375 -18.8375 -18.7965 -18.7965 -18.7812 -18.7812 -11.3165 -11.3165 -11.2911 -11.2911 -11.2058 -11.2058 -11.1619 -11.1619 -11.0764 -11.0764 -11.0325 -11.0325 -10.9479 -10.9479 -10.9225 -10.9225 11.8209 11.8209 11.9416 11.9416 12.4511 12.4511 12.5087 12.5087 13.2253 13.2253 13.3002 13.3002 13.5108 13.5108 13.6548 13.6548 14.0487 14.0487 14.3397 14.3397 14.4947 14.4947 14.5849 14.5849 14.8654 14.8654 14.9606 14.9606 14.9733 14.9733 15.0279 15.0279 15.0472 15.0472 15.0639 15.0639 15.3354 15.3354 15.3958 15.3958 15.4223 15.4223 15.4525 15.4525 15.5004 15.5004 15.5230 15.5230 15.5542 15.5542 15.5735 15.5735 15.5979 15.5979 15.7097 15.7097 15.8070 15.8070 15.8221 15.8221 15.9078 15.9078 16.0010 16.0010 16.4407 16.4407 16.6335 16.6335 17.0523 17.0523 17.1342 17.1342 17.3252 17.3252 17.3856 17.3856 17.5836 17.5836 17.5995 17.5995 17.7727 17.7727 17.8414 17.8414 17.9368 17.9368 18.0715 18.0715 18.0933 18.0933 18.3255 18.3255 18.3767 18.3767 18.4397 18.4397 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9704 0.9704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15015 PWs) bands (ev): -54.4462 -54.4462 -54.4080 -54.4080 -54.3645 -54.3645 -54.3550 -54.3550 -54.3408 -54.3408 -54.3251 -54.3251 -54.3235 -54.3235 -54.3130 -54.3130 -44.4950 -44.4950 -44.4807 -44.4807 -44.4689 -44.4689 -44.4543 -44.4543 -26.5484 -26.5484 -26.5399 -26.5399 -26.5058 -26.5058 -26.4725 -26.4725 -26.4484 -26.4484 -26.4455 -26.4455 -26.3395 -26.3395 -26.2792 -26.2792 -25.6414 -25.6414 -25.6075 -25.6075 -25.5876 -25.5876 -25.5524 -25.5524 -25.5420 -25.5420 -25.5133 -25.5133 -25.4516 -25.4516 -25.4349 -25.4349 -25.4326 -25.4326 -25.3814 -25.3814 -25.3358 -25.3358 -25.3150 -25.3150 -25.2828 -25.2828 -25.2529 -25.2529 -25.2229 -25.2229 -25.1934 -25.1934 -18.8791 -18.8791 -18.8355 -18.8355 -18.7987 -18.7987 -18.7528 -18.7528 -11.3201 -11.3201 -11.2758 -11.2758 -11.2572 -11.2572 -11.1261 -11.1261 -11.1159 -11.1159 -10.9822 -10.9822 -10.9583 -10.9583 -10.9180 -10.9180 10.2390 10.2390 12.3556 12.3556 12.4664 12.4664 13.1187 13.1187 13.1324 13.1324 13.2946 13.2946 13.5142 13.5142 13.7245 13.7245 13.8015 13.8015 14.0223 14.0223 14.3744 14.3744 14.5903 14.5903 14.6374 14.6374 14.6960 14.6960 14.8336 14.8336 15.0438 15.0438 15.0761 15.0761 15.2586 15.2586 15.3012 15.3012 15.3866 15.3866 15.4189 15.4189 15.4565 15.4565 15.5721 15.5721 15.5854 15.5854 15.6435 15.6435 15.6977 15.6977 15.8312 15.8312 15.9204 15.9204 15.9713 15.9713 16.0890 16.0890 16.3363 16.3363 16.5390 16.5390 16.6914 16.6914 16.7714 16.7714 17.1293 17.1293 17.2684 17.2684 17.3999 17.3999 17.4708 17.4708 17.5336 17.5336 17.6400 17.6400 17.7051 17.7051 17.8191 17.8191 18.0462 18.0462 18.1202 18.1202 18.2121 18.2121 18.2470 18.2470 18.2708 18.2708 18.5743 18.5743 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2050 ( 15038 PWs) bands (ev): -54.4399 -54.4399 -54.4225 -54.4225 -54.3592 -54.3592 -54.3558 -54.3558 -54.3342 -54.3342 -54.3258 -54.3258 -54.3244 -54.3244 -54.3192 -54.3192 -44.4926 -44.4926 -44.4862 -44.4862 -44.4633 -44.4633 -44.4568 -44.4568 -26.5463 -26.5463 -26.5396 -26.5396 -26.4998 -26.4998 -26.4823 -26.4823 -26.4511 -26.4511 -26.4475 -26.4475 -26.3216 -26.3216 -26.2921 -26.2921 -25.6311 -25.6311 -25.6122 -25.6122 -25.5752 -25.5752 -25.5483 -25.5483 -25.5391 -25.5391 -25.5131 -25.5131 -25.5009 -25.5009 -25.4773 -25.4773 -25.3775 -25.3775 -25.3567 -25.3567 -25.3400 -25.3400 -25.3146 -25.3146 -25.2831 -25.2831 -25.2540 -25.2540 -25.2211 -25.2211 -25.2043 -25.2043 -18.8717 -18.8717 -18.8521 -18.8521 -18.7815 -18.7815 -18.7609 -18.7609 -11.3202 -11.3202 -11.2738 -11.2738 -11.2460 -11.2460 -11.1767 -11.1767 -11.0637 -11.0637 -10.9962 -10.9962 -10.9603 -10.9603 -10.9169 -10.9169 10.5382 10.5382 11.3525 11.3525 13.0531 13.0531 13.0940 13.0940 13.2778 13.2778 13.3764 13.3764 13.4643 13.4643 13.6801 13.6801 14.0491 14.0491 14.0805 14.0805 14.2572 14.2572 14.3928 14.3928 14.6784 14.6784 14.7538 14.7538 14.8229 14.8229 15.0215 15.0215 15.0935 15.0935 15.1971 15.1971 15.2043 15.2043 15.2723 15.2723 15.4682 15.4682 15.5129 15.5129 15.5400 15.5400 15.6192 15.6192 15.6917 15.6917 15.7491 15.7491 15.9305 15.9305 15.9714 15.9714 16.0657 16.0657 16.1328 16.1328 16.4752 16.4752 16.4882 16.4882 16.6242 16.6242 16.8390 16.8390 17.0772 17.0772 17.1504 17.1504 17.2376 17.2376 17.3176 17.3176 17.4093 17.4093 17.4727 17.4727 17.6163 17.6163 17.7982 17.7982 18.0106 18.0106 18.1671 18.1671 18.2039 18.2039 18.2754 18.2754 18.3062 18.3062 18.4838 18.4838 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7224 0.7224 0.4994 0.4994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15029 PWs) bands (ev): -54.4348 -54.4348 -54.3924 -54.3924 -54.3696 -54.3696 -54.3653 -54.3653 -54.3581 -54.3581 -54.3248 -54.3248 -54.3235 -54.3235 -54.3103 -54.3103 -44.4886 -44.4886 -44.4755 -44.4755 -44.4742 -44.4742 -44.4609 -44.4609 -26.5393 -26.5393 -26.5222 -26.5222 -26.4968 -26.4968 -26.4543 -26.4543 -26.4310 -26.4310 -26.4113 -26.4113 -26.3678 -26.3678 -26.2984 -26.2984 -25.6512 -25.6512 -25.6068 -25.6068 -25.5826 -25.5826 -25.5454 -25.5454 -25.4993 -25.4993 -25.4670 -25.4670 -25.4430 -25.4430 -25.4352 -25.4352 -25.4286 -25.4286 -25.4099 -25.4099 -25.3713 -25.3713 -25.3395 -25.3395 -25.3001 -25.3001 -25.2825 -25.2825 -25.2547 -25.2547 -25.1984 -25.1984 -18.8582 -18.8582 -18.8191 -18.8191 -18.8152 -18.8152 -18.7751 -18.7751 -11.3341 -11.3341 -11.2530 -11.2530 -11.2408 -11.2408 -11.1336 -11.1336 -11.1017 -11.1017 -11.0013 -11.0013 -10.9834 -10.9834 -10.9066 -10.9066 11.2199 11.2199 12.3687 12.3687 12.8946 12.8946 12.9562 12.9562 13.0500 13.0500 13.3127 13.3127 13.3525 13.3525 13.4886 13.4886 13.7200 13.7200 14.1822 14.1822 14.7388 14.7388 14.7853 14.7853 14.8117 14.8117 14.8538 14.8538 14.9025 14.9025 14.9957 14.9957 15.0465 15.0465 15.1874 15.1874 15.2148 15.2148 15.3337 15.3337 15.4181 15.4181 15.4898 15.4898 15.5063 15.5063 15.5754 15.5754 15.6258 15.6258 15.6295 15.6295 15.6738 15.6738 15.7142 15.7142 15.8443 15.8443 15.8651 15.8651 15.9296 15.9296 16.0956 16.0956 16.1897 16.1897 16.3648 16.3648 17.0012 17.0012 17.2174 17.2174 17.2769 17.2769 17.4009 17.4009 17.5195 17.5195 17.6937 17.6937 17.7461 17.7461 18.0045 18.0045 18.0715 18.0715 18.1274 18.1274 18.1893 18.1893 18.3144 18.3144 18.3454 18.3454 18.6051 18.6051 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2050 ( 15016 PWs) bands (ev): -54.4276 -54.4276 -54.4078 -54.4078 -54.3696 -54.3696 -54.3688 -54.3688 -54.3375 -54.3375 -54.3248 -54.3248 -54.3242 -54.3242 -54.3160 -54.3160 -44.4868 -44.4868 -44.4818 -44.4818 -44.4678 -44.4678 -44.4628 -44.4628 -26.5327 -26.5327 -26.5199 -26.5199 -26.4961 -26.4961 -26.4790 -26.4790 -26.4219 -26.4219 -26.4128 -26.4128 -26.3465 -26.3465 -26.3125 -26.3125 -25.6379 -25.6379 -25.6118 -25.6118 -25.5724 -25.5724 -25.5430 -25.5430 -25.5159 -25.5159 -25.4974 -25.4974 -25.4552 -25.4552 -25.4497 -25.4497 -25.4000 -25.4000 -25.3841 -25.3841 -25.3653 -25.3653 -25.3262 -25.3262 -25.3199 -25.3199 -25.2791 -25.2791 -25.2435 -25.2435 -25.2125 -25.2125 -18.8527 -18.8527 -18.8377 -18.8377 -18.7963 -18.7963 -18.7808 -18.7808 -11.3345 -11.3345 -11.2609 -11.2609 -11.2270 -11.2270 -11.1411 -11.1411 -11.0934 -11.0934 -11.0146 -11.0146 -10.9782 -10.9782 -10.9049 -10.9049 11.4764 11.4764 12.1470 12.1470 12.5440 12.5440 12.9266 12.9266 13.1365 13.1365 13.2775 13.2775 13.4490 13.4490 13.5523 13.5523 14.0391 14.0391 14.2796 14.2796 14.4899 14.4899 14.5791 14.5791 14.8010 14.8010 14.8498 14.8498 14.9628 14.9628 15.0252 15.0252 15.0517 15.0517 15.1287 15.1287 15.2414 15.2414 15.2912 15.2912 15.3776 15.3776 15.3998 15.3998 15.4705 15.4705 15.5053 15.5053 15.5659 15.5659 15.5996 15.5996 15.6552 15.6552 15.6956 15.6956 15.9112 15.9112 16.0008 16.0008 16.0624 16.0624 16.2232 16.2232 16.4926 16.4926 16.6017 16.6017 16.9267 16.9267 17.0335 17.0335 17.1111 17.1111 17.3213 17.3213 17.4263 17.4263 17.5257 17.5257 17.6294 17.6294 17.7954 17.7954 18.0955 18.0955 18.2274 18.2274 18.2619 18.2619 18.2980 18.2980 18.4713 18.4713 18.6728 18.6728 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4200 0.4200 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 15078 PWs) bands (ev): -54.4308 -54.4308 -54.3761 -54.3761 -54.3761 -54.3761 -54.3746 -54.3746 -54.3668 -54.3668 -54.3279 -54.3279 -54.3279 -54.3279 -54.3089 -54.3089 -44.4821 -44.4821 -44.4821 -44.4821 -44.4675 -44.4675 -44.4675 -44.4675 -26.5393 -26.5393 -26.5099 -26.5099 -26.4937 -26.4937 -26.4546 -26.4546 -26.4051 -26.4051 -26.3990 -26.3990 -26.3939 -26.3939 -26.3078 -26.3078 -25.6568 -25.6568 -25.6018 -25.6018 -25.5917 -25.5917 -25.5260 -25.5260 -25.4825 -25.4825 -25.4793 -25.4793 -25.4447 -25.4447 -25.4310 -25.4310 -25.4231 -25.4231 -25.3908 -25.3908 -25.3787 -25.3787 -25.3484 -25.3484 -25.3315 -25.3315 -25.2833 -25.2833 -25.2633 -25.2633 -25.2081 -25.2081 -18.8394 -18.8394 -18.8373 -18.8373 -18.7969 -18.7969 -18.7946 -18.7946 -11.3439 -11.3439 -11.2457 -11.2457 -11.2276 -11.2276 -11.1233 -11.1233 -11.1060 -11.1060 -11.0200 -11.0200 -10.9901 -10.9901 -10.8979 -10.8979 12.1457 12.1457 12.2331 12.2331 12.2441 12.2441 13.1732 13.1732 13.2105 13.2105 13.3670 13.3670 13.3858 13.3858 13.3902 13.3902 13.4675 13.4675 14.0981 14.0981 14.8489 14.8489 14.8914 14.8914 14.9045 14.9045 14.9268 14.9268 14.9474 14.9474 15.0992 15.0992 15.1298 15.1298 15.1398 15.1398 15.1480 15.1480 15.2276 15.2276 15.3099 15.3099 15.3322 15.3322 15.3961 15.3961 15.4172 15.4172 15.5884 15.5884 15.6679 15.6679 15.6842 15.6842 15.7721 15.7721 15.8082 15.8082 15.9910 15.9910 16.0145 16.0145 16.0302 16.0302 16.1184 16.1184 16.3482 16.3482 16.9928 16.9928 17.0031 17.0031 17.0616 17.0616 17.1265 17.1265 17.1296 17.1296 17.5640 17.5640 18.0034 18.0034 18.0618 18.0618 18.2300 18.2300 18.2604 18.2604 18.2662 18.2662 18.2831 18.2831 18.5710 18.5710 18.6133 18.6133 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774 0.2050 ( 15012 PWs) bands (ev): -54.4217 -54.4217 -54.4002 -54.4002 -54.3751 -54.3751 -54.3751 -54.3751 -54.3390 -54.3390 -54.3248 -54.3248 -54.3248 -54.3248 -54.3147 -54.3147 -44.4821 -44.4821 -44.4821 -44.4821 -44.4675 -44.4675 -44.4675 -44.4675 -26.5303 -26.5303 -26.5087 -26.5087 -26.4930 -26.4930 -26.4793 -26.4793 -26.4062 -26.4062 -26.3992 -26.3992 -26.3625 -26.3625 -26.3227 -26.3227 -25.6431 -25.6431 -25.6119 -25.6119 -25.5730 -25.5730 -25.5257 -25.5257 -25.5230 -25.5230 -25.4919 -25.4919 -25.4546 -25.4546 -25.4031 -25.4031 -25.4005 -25.4005 -25.3902 -25.3902 -25.3806 -25.3806 -25.3612 -25.3612 -25.3200 -25.3200 -25.2744 -25.2744 -25.2599 -25.2599 -25.2229 -25.2229 -18.8393 -18.8393 -18.8371 -18.8371 -18.7970 -18.7970 -18.7947 -18.7947 -11.3462 -11.3462 -11.2407 -11.2407 -11.2266 -11.2266 -11.1204 -11.1204 -11.1076 -11.1076 -11.0211 -11.0211 -10.9981 -10.9981 -10.8939 -10.8939 12.3515 12.3515 12.3806 12.3806 12.4376 12.4376 12.7970 12.7970 12.8579 12.8579 12.9452 12.9452 13.4859 13.4859 13.5042 13.5042 14.0807 14.0807 14.2309 14.2309 14.6655 14.6655 14.6803 14.6803 14.6893 14.6893 14.7692 14.7692 15.0119 15.0119 15.0548 15.0548 15.1640 15.1640 15.1816 15.1816 15.1972 15.1972 15.2258 15.2258 15.2461 15.2461 15.2579 15.2579 15.3449 15.3449 15.3599 15.3599 15.5270 15.5270 15.5396 15.5396 15.7681 15.7681 15.8177 15.8177 15.8257 15.8257 15.9703 15.9703 16.2410 16.2410 16.3139 16.3139 16.3456 16.3456 16.6043 16.6043 16.8499 16.8499 16.8683 16.8683 16.8928 16.8928 17.2610 17.2610 17.2858 17.2858 17.3508 17.3508 17.7649 17.7649 17.7664 17.7664 18.1698 18.1698 18.2091 18.2091 18.4642 18.4642 18.4713 18.4713 18.6711 18.6711 18.7783 18.7784 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 16.4882 ev ! total energy = -1871.06408394 Ry Harris-Foulkes estimate = -1871.06408394 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -654.84551189 Ry hartree contribution = 400.15161819 Ry xc contribution = -324.21153670 Ry ewald contribution = -1292.15792199 Ry smearing contrib. (-TS) = -0.00073155 Ry convergence has been achieved in 17 iterations Writing output data file HfCr2.save init_run : 6.33s CPU 6.46s WALL ( 1 calls) electrons : 323.56s CPU 326.66s WALL ( 1 calls) Called by init_run: wfcinit : 5.98s CPU 6.06s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 286.78s CPU 289.50s WALL ( 17 calls) sum_band : 34.08s CPU 34.28s WALL ( 17 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.12s CPU 0.11s WALL ( 18 calls) newd : 2.56s CPU 2.59s WALL ( 18 calls) mix_rho : 0.13s CPU 0.13s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.85s WALL ( 490 calls) cegterg : 274.07s CPU 276.14s WALL ( 238 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.36s WALL ( 238 calls) addusdens : 0.82s CPU 0.82s WALL ( 17 calls) Called by *egterg: h_psi : 151.22s CPU 152.37s WALL ( 1129 calls) s_psi : 14.38s CPU 14.41s WALL ( 1129 calls) g_psi : 0.42s CPU 0.41s WALL ( 877 calls) cdiaghg : 68.47s CPU 69.22s WALL ( 1115 calls) cegterg:over : 15.39s CPU 15.48s WALL ( 877 calls) cegterg:upda : 12.82s CPU 12.87s WALL ( 877 calls) cegterg:last : 5.27s CPU 5.27s WALL ( 238 calls) cdiaghg:chol : 4.53s CPU 4.60s WALL ( 1115 calls) cdiaghg:inve : 3.56s CPU 3.56s WALL ( 1115 calls) cdiaghg:para : 6.43s CPU 6.43s WALL ( 2230 calls) Called by h_psi: h_psi:vloc : 115.21s CPU 116.33s WALL ( 1129 calls) h_psi:vnl : 34.67s CPU 34.68s WALL ( 1129 calls) add_vuspsi : 18.26s CPU 18.21s WALL ( 1129 calls) General routines calbec : 22.82s CPU 22.94s WALL ( 1367 calls) fft : 0.15s CPU 0.15s WALL ( 338 calls) fftw : 130.17s CPU 131.48s WALL ( 552360 calls) Parallel routines fft_scatter : 36.52s CPU 36.83s WALL ( 552698 calls) PWSCF : 5m36.60s CPU 5m42.05s WALL This run was terminated on: 17:26:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=