Program PWSCF v.5.4.0 starts on 22Mar2017 at 1:54:26 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 26 7 1530 1530 219 Max 27 27 8 1543 1543 228 Sum 1915 1915 517 110589 110589 16041 bravais-lattice index = 14 lattice parameter (alat) = 9.3069 a.u. unit-cell volume = 1142.8320 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 164.00 number of Kohn-Sham states= 196 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)= 9.306900 celldm(2)= 1.000000 celldm(3)= 1.636954 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 1.636954 ) 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 0.610891 ) 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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) Ta 13.00 180.94790 Ta( 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 ) ( 0.8184772 ) 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 ) ( -0.8184772 ) 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 ) ( 0.8184772 ) 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 ) ( 0.8184772 ) 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 ) ( -0.8184772 ) 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 ) ( -0.8184772 ) 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 ) ( -0.8184772 ) 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 ) ( 0.8184772 ) 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 ) ( -0.8184772 ) 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 ) ( -0.8184772 ) 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 ) ( 0.8184772 ) 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 ) ( 0.8184772 ) 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 0.2036302), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2036302), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2036302), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2036302), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2036302), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2036302), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2036302), 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: 110589 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 402, 196) NL pseudopotentials 1.25 Mb ( 201, 408) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1534) G-vector shells 0.01 Mb ( 769) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.81 Mb ( 402, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 2.44 Mb ( 408, 2, 196) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 163.98536, renormalised to 164.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 9.1 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 26.5 secs total energy = -1923.53999436 Ry Harris-Foulkes estimate = -1935.61023444 Ry estimated scf accuracy < 14.69360879 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-03, avg # of iterations = 5.5 total cpu time spent up to now is 56.5 secs total energy = -1920.08269549 Ry Harris-Foulkes estimate = -1959.13734982 Ry estimated scf accuracy < 132.35848761 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-03, avg # of iterations = 4.3 total cpu time spent up to now is 79.1 secs total energy = -1932.85223873 Ry Harris-Foulkes estimate = -1932.97525529 Ry estimated scf accuracy < 0.50732834 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 3.3 total cpu time spent up to now is 95.2 secs total energy = -1932.85266020 Ry Harris-Foulkes estimate = -1932.89503965 Ry estimated scf accuracy < 0.15851133 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-05, avg # of iterations = 2.1 total cpu time spent up to now is 109.8 secs total energy = -1932.85127993 Ry Harris-Foulkes estimate = -1932.87295689 Ry estimated scf accuracy < 0.15845332 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-05, avg # of iterations = 1.8 total cpu time spent up to now is 123.0 secs total energy = -1932.83374422 Ry Harris-Foulkes estimate = -1932.86263454 Ry estimated scf accuracy < 0.09924276 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-05, avg # of iterations = 5.9 total cpu time spent up to now is 142.2 secs total energy = -1932.84820731 Ry Harris-Foulkes estimate = -1932.85109313 Ry estimated scf accuracy < 0.00835422 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-06, avg # of iterations = 8.6 total cpu time spent up to now is 170.7 secs total energy = -1932.85073050 Ry Harris-Foulkes estimate = -1932.85088288 Ry estimated scf accuracy < 0.00068218 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-07, avg # of iterations = 3.6 total cpu time spent up to now is 187.7 secs total energy = -1932.85066133 Ry Harris-Foulkes estimate = -1932.85083596 Ry estimated scf accuracy < 0.00090293 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-07, avg # of iterations = 1.6 total cpu time spent up to now is 200.8 secs total energy = -1932.85066207 Ry Harris-Foulkes estimate = -1932.85070577 Ry estimated scf accuracy < 0.00014578 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-08, avg # of iterations = 4.0 total cpu time spent up to now is 219.3 secs total energy = -1932.85069862 Ry Harris-Foulkes estimate = -1932.85071000 Ry estimated scf accuracy < 0.00007353 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-08, avg # of iterations = 1.0 total cpu time spent up to now is 231.7 secs total energy = -1932.85070023 Ry Harris-Foulkes estimate = -1932.85070194 Ry estimated scf accuracy < 0.00001181 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 4.1 total cpu time spent up to now is 249.4 secs total energy = -1932.85070254 Ry Harris-Foulkes estimate = -1932.85070266 Ry estimated scf accuracy < 0.00000072 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-10, avg # of iterations = 3.1 total cpu time spent up to now is 264.4 secs total energy = -1932.85070259 Ry Harris-Foulkes estimate = -1932.85070260 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-11, avg # of iterations = 4.6 total cpu time spent up to now is 284.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13885 PWs) bands (ev): -52.5164 -52.5164 -52.4813 -52.4813 -52.3315 -52.3315 -52.3315 -52.3315 -52.3314 -52.3314 -52.3280 -52.3280 -52.3280 -52.3280 -52.2921 -52.2921 -48.8882 -48.8882 -48.8761 -48.8761 -48.8513 -48.8513 -48.8385 -48.8385 -24.7113 -24.7113 -24.6482 -24.6482 -24.5662 -24.5662 -24.5529 -24.5529 -24.5452 -24.5452 -24.4474 -24.4474 -24.3317 -24.3317 -24.2651 -24.2651 -23.6832 -23.6832 -23.6690 -23.6690 -23.6575 -23.6575 -23.6465 -23.6465 -23.6383 -23.6383 -23.5501 -23.5501 -23.4930 -23.4930 -23.4250 -23.4250 -23.4149 -23.4149 -23.3286 -23.3286 -23.3062 -23.3062 -23.2730 -23.2730 -23.2390 -23.2390 -23.1399 -23.1399 -23.1241 -23.1241 -23.1188 -23.1188 -21.8139 -21.8139 -21.7666 -21.7666 -21.6975 -21.6975 -21.6495 -21.6495 -13.2037 -13.2037 -13.1918 -13.1918 -13.1796 -13.1796 -13.0712 -13.0712 -13.0002 -13.0002 -12.8734 -12.8734 -12.8649 -12.8649 -12.8368 -12.8368 10.8513 10.8513 13.2066 13.2066 13.7067 13.7067 14.5283 14.5283 14.6308 14.6308 15.1113 15.1113 15.1528 15.1528 15.1745 15.1745 15.2736 15.2736 15.2948 15.2948 15.6592 15.6592 15.8924 15.8924 16.1401 16.1401 16.2908 16.2908 16.5665 16.5665 16.6467 16.6467 16.6547 16.6547 16.7080 16.7080 16.7630 16.7630 16.9758 16.9758 17.0165 17.0165 17.0379 17.0379 17.0532 17.0532 17.3408 17.3408 17.4426 17.4426 17.7391 17.7391 17.7691 17.7691 18.0050 18.0050 18.0123 18.0123 18.2756 18.2756 18.5650 18.5650 18.8677 18.8677 18.9829 18.9829 18.9999 18.9999 19.0343 19.0343 19.1242 19.1242 19.2168 19.2168 19.3952 19.3952 19.4211 19.4211 19.4604 19.4604 19.5438 19.5438 19.5848 19.5848 19.6091 19.6091 19.6573 19.6573 19.7544 19.7544 19.9767 19.9767 20.0622 20.0622 20.0865 20.0865 20.6193 20.6193 20.6378 20.6378 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 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2036 ( 13754 PWs) bands (ev): -52.5043 -52.5043 -52.4867 -52.4867 -52.3281 -52.3281 -52.3281 -52.3281 -52.3256 -52.3256 -52.3256 -52.3256 -52.3152 -52.3152 -52.2985 -52.2985 -48.8858 -48.8858 -48.8800 -48.8800 -48.8472 -48.8472 -48.8411 -48.8411 -24.6990 -24.6990 -24.6695 -24.6695 -24.5624 -24.5624 -24.5558 -24.5558 -24.5169 -24.5169 -24.4704 -24.4704 -24.3114 -24.3114 -24.2792 -24.2792 -23.6754 -23.6754 -23.6681 -23.6681 -23.6537 -23.6537 -23.6442 -23.6442 -23.6210 -23.6210 -23.5562 -23.5562 -23.5296 -23.5296 -23.4693 -23.4693 -23.3617 -23.3617 -23.3061 -23.3061 -23.3040 -23.3040 -23.2969 -23.2969 -23.2060 -23.2060 -23.1476 -23.1476 -23.1333 -23.1333 -23.1230 -23.1230 -21.8049 -21.8049 -21.7826 -21.7826 -21.6813 -21.6813 -21.6587 -21.6587 -13.1980 -13.1980 -13.1860 -13.1860 -13.1715 -13.1715 -13.1188 -13.1188 -12.9511 -12.9511 -12.8952 -12.8952 -12.8575 -12.8575 -12.8435 -12.8435 11.1947 11.1947 12.1375 12.1375 14.3377 14.3377 14.4708 14.4708 14.7789 14.7789 15.2184 15.2184 15.2194 15.2194 15.2213 15.2213 15.2831 15.2831 15.2961 15.2961 15.6270 15.6270 16.0255 16.0255 16.2977 16.2977 16.3692 16.3692 16.3699 16.3699 16.5089 16.5089 16.8107 16.8107 16.8414 16.8414 16.9055 16.9055 16.9094 16.9094 16.9608 16.9608 16.9814 16.9814 17.0174 17.0174 17.0958 17.0958 17.1819 17.1819 17.7748 17.7748 17.8867 17.8867 17.9282 17.9282 18.1199 18.1199 18.1350 18.1350 18.5999 18.5999 18.8402 18.8402 19.0104 19.0104 19.0509 19.0509 19.1361 19.1361 19.1465 19.1465 19.3306 19.3306 19.4007 19.4007 19.4607 19.4607 19.4937 19.4937 19.5139 19.5139 19.6105 19.6105 19.6379 19.6379 19.6827 19.6827 19.7317 19.7317 19.9851 19.9851 19.9988 19.9988 20.5188 20.5188 20.6244 20.6244 20.6587 20.6587 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13823 PWs) bands (ev): -52.5067 -52.5067 -52.4679 -52.4679 -52.3439 -52.3439 -52.3368 -52.3368 -52.3300 -52.3300 -52.3294 -52.3294 -52.3285 -52.3285 -52.2843 -52.2843 -48.8861 -48.8861 -48.8739 -48.8739 -48.8536 -48.8536 -48.8408 -48.8408 -24.6832 -24.6832 -24.6278 -24.6278 -24.5593 -24.5593 -24.5543 -24.5543 -24.5212 -24.5212 -24.4481 -24.4481 -24.3379 -24.3379 -24.2669 -24.2669 -23.6933 -23.6933 -23.6596 -23.6596 -23.6461 -23.6461 -23.6358 -23.6358 -23.6267 -23.6267 -23.5603 -23.5603 -23.4818 -23.4818 -23.4279 -23.4279 -23.4214 -23.4214 -23.3456 -23.3456 -23.3211 -23.3211 -23.2720 -23.2720 -23.2488 -23.2488 -23.1674 -23.1674 -23.1506 -23.1506 -23.1215 -23.1215 -21.8048 -21.8048 -21.7605 -21.7605 -21.7034 -21.7034 -21.6586 -21.6586 -13.2029 -13.2029 -13.1886 -13.1886 -13.1731 -13.1731 -13.0544 -13.0544 -13.0117 -13.0117 -12.8805 -12.8805 -12.8672 -12.8672 -12.8437 -12.8437 11.1583 11.1583 13.4153 13.4153 13.8619 13.8619 14.5870 14.5870 14.6851 14.6851 14.9357 14.9357 15.0895 15.0895 15.1434 15.1434 15.4445 15.4445 15.6322 15.6322 15.6967 15.6967 15.9608 15.9608 16.0959 16.0959 16.2207 16.2207 16.6432 16.6432 16.6598 16.6598 16.7117 16.7117 16.7640 16.7640 16.7863 16.7863 16.9269 16.9269 16.9734 16.9734 17.0431 17.0431 17.0547 17.0547 17.2917 17.2917 17.3898 17.3898 17.5050 17.5050 17.6126 17.6126 17.7102 17.7102 17.9437 17.9437 18.1804 18.1804 18.4326 18.4326 18.5011 18.5011 18.8583 18.8583 18.8964 18.8964 19.0123 19.0123 19.0898 19.0898 19.1191 19.1191 19.2459 19.2459 19.3250 19.3250 19.3792 19.3792 19.4529 19.4529 19.5177 19.5177 19.8042 19.8042 19.9799 19.9799 20.0877 20.0877 20.1053 20.1053 20.1866 20.1866 20.4002 20.4002 20.5373 20.5373 20.8508 20.8508 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2036 ( 13806 PWs) bands (ev): -52.4978 -52.4978 -52.4785 -52.4785 -52.3426 -52.3426 -52.3411 -52.3411 -52.3287 -52.3287 -52.3283 -52.3283 -52.3139 -52.3139 -52.2930 -52.2930 -48.8838 -48.8838 -48.8781 -48.8781 -48.8493 -48.8493 -48.8432 -48.8432 -24.6729 -24.6729 -24.6470 -24.6470 -24.5526 -24.5526 -24.5505 -24.5505 -24.5073 -24.5073 -24.4704 -24.4704 -24.3165 -24.3165 -24.2823 -24.2823 -23.6813 -23.6813 -23.6628 -23.6628 -23.6423 -23.6423 -23.6377 -23.6377 -23.6094 -23.6094 -23.5598 -23.5598 -23.5266 -23.5266 -23.4776 -23.4776 -23.3645 -23.3645 -23.3271 -23.3271 -23.3163 -23.3163 -23.2916 -23.2916 -23.2200 -23.2200 -23.1722 -23.1722 -23.1531 -23.1531 -23.1356 -23.1356 -21.7965 -21.7965 -21.7758 -21.7758 -21.6879 -21.6879 -21.6670 -21.6670 -13.1997 -13.1997 -13.1884 -13.1884 -13.1578 -13.1578 -13.1059 -13.1059 -12.9587 -12.9587 -12.9031 -12.9031 -12.8605 -12.8605 -12.8481 -12.8481 11.4903 11.4903 12.3982 12.3982 14.4593 14.4593 14.5955 14.5955 14.7335 14.7335 14.9684 14.9684 15.2227 15.2227 15.2437 15.2437 15.3539 15.3539 15.5059 15.5059 15.7235 15.7235 15.9886 15.9886 16.2161 16.2161 16.3337 16.3337 16.4269 16.4269 16.5671 16.5671 16.7737 16.7737 16.8502 16.8502 16.8739 16.8739 16.9245 16.9245 16.9954 16.9954 17.0362 17.0362 17.0945 17.0945 17.1682 17.1682 17.2507 17.2507 17.6021 17.6021 17.6704 17.6704 17.7223 17.7223 17.9490 17.9490 18.0170 18.0170 18.5243 18.5243 18.6909 18.6909 18.7100 18.7100 18.9528 18.9528 19.0137 19.0137 19.0724 19.0724 19.0973 19.0973 19.2083 19.2083 19.2859 19.2859 19.3616 19.3616 19.4797 19.4797 19.6757 19.6757 19.8014 19.8014 19.8409 19.8409 19.9583 19.9583 20.0718 20.0718 20.1317 20.1317 20.1857 20.1857 20.6656 20.6656 20.9570 20.9570 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 0.9876 0.9876 0.9513 0.9513 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13815 PWs) bands (ev): -52.4834 -52.4834 -52.4456 -52.4456 -52.3732 -52.3732 -52.3593 -52.3593 -52.3313 -52.3313 -52.3291 -52.3291 -52.3262 -52.3262 -52.2795 -52.2795 -48.8807 -48.8807 -48.8683 -48.8683 -48.8594 -48.8594 -48.8465 -48.8465 -24.6289 -24.6289 -24.5922 -24.5922 -24.5627 -24.5627 -24.5146 -24.5146 -24.4705 -24.4705 -24.4497 -24.4497 -24.3633 -24.3633 -24.2772 -24.2772 -23.7049 -23.7049 -23.6548 -23.6548 -23.6428 -23.6428 -23.6176 -23.6176 -23.5742 -23.5742 -23.5397 -23.5397 -23.4766 -23.4766 -23.4478 -23.4478 -23.4278 -23.4278 -23.3872 -23.3872 -23.3607 -23.3607 -23.3055 -23.3055 -23.2519 -23.2519 -23.2184 -23.2184 -23.2088 -23.2088 -23.1216 -23.1216 -21.7827 -21.7827 -21.7444 -21.7444 -21.7189 -21.7189 -21.6807 -21.6807 -13.2127 -13.2127 -13.1706 -13.1706 -13.1527 -13.1527 -13.0383 -13.0383 -13.0202 -13.0202 -12.9017 -12.9017 -12.8846 -12.8846 -12.8424 -12.8424 12.0109 12.0109 13.9683 13.9683 14.1756 14.1756 14.3612 14.3612 14.6401 14.6401 14.9269 14.9269 14.9570 14.9570 15.2271 15.2271 15.3522 15.3522 15.7361 15.7361 16.1727 16.1727 16.2076 16.2076 16.2835 16.2835 16.3063 16.3063 16.3533 16.3533 16.6351 16.6351 16.8279 16.8279 16.8449 16.8449 16.8597 16.8597 16.9358 16.9358 16.9666 16.9666 17.0041 17.0041 17.0577 17.0577 17.1628 17.1628 17.2321 17.2321 17.2554 17.2554 17.2995 17.2995 17.6160 17.6160 17.7272 17.7272 17.7870 17.7870 18.0093 18.0093 18.0978 18.0978 18.4859 18.4859 18.5912 18.5912 18.8625 18.8625 19.0405 19.0405 19.1558 19.1558 19.2541 19.2541 19.3365 19.3365 19.4557 19.4557 19.5085 19.5085 19.6193 19.6193 19.8293 19.8293 19.9380 19.9380 20.0538 20.0538 20.1160 20.1160 20.2217 20.2217 20.4509 20.4509 20.4646 20.4646 20.8519 20.8521 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 0.0003 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 k = 0.0000 0.3849 0.2036 ( 13824 PWs) bands (ev): -52.4748 -52.4748 -52.4558 -52.4558 -52.3716 -52.3716 -52.3665 -52.3665 -52.3306 -52.3306 -52.3299 -52.3299 -52.3124 -52.3124 -52.2882 -52.2882 -48.8787 -48.8787 -48.8732 -48.8732 -48.8544 -48.8544 -48.8487 -48.8487 -24.6224 -24.6224 -24.6055 -24.6055 -24.5452 -24.5452 -24.5215 -24.5215 -24.4721 -24.4721 -24.4638 -24.4638 -24.3356 -24.3356 -24.2948 -24.2948 -23.6906 -23.6906 -23.6637 -23.6637 -23.6312 -23.6312 -23.6119 -23.6119 -23.5687 -23.5687 -23.5386 -23.5386 -23.5254 -23.5254 -23.4953 -23.4953 -23.3857 -23.3857 -23.3665 -23.3665 -23.3455 -23.3455 -23.3005 -23.3005 -23.2620 -23.2620 -23.2311 -23.2311 -23.1825 -23.1825 -23.1403 -23.1403 -21.7761 -21.7761 -21.7592 -21.7592 -21.7041 -21.7041 -21.6872 -21.6872 -13.2062 -13.2062 -13.1870 -13.1870 -13.1276 -13.1276 -13.0804 -13.0804 -12.9774 -12.9774 -12.9292 -12.9292 -12.8668 -12.8668 -12.8486 -12.8486 12.3098 12.3098 13.1088 13.1088 14.4364 14.4364 14.5450 14.5450 14.7084 14.7084 14.9038 14.9038 14.9778 14.9778 15.2760 15.2760 15.4155 15.4155 15.8287 15.8287 15.8933 15.8933 16.0368 16.0368 16.3315 16.3315 16.4349 16.4349 16.4826 16.4826 16.5792 16.5792 16.6583 16.6583 16.8039 16.8039 16.8587 16.8587 16.9701 16.9701 17.0526 17.0526 17.0815 17.0815 17.1383 17.1383 17.1792 17.1792 17.2361 17.2361 17.3023 17.3023 17.3426 17.3426 17.4528 17.4529 17.6972 17.6972 17.8270 17.8270 18.1575 18.1575 18.3144 18.3144 18.3593 18.3593 18.6878 18.6878 18.8056 18.8056 18.9593 18.9593 19.0372 19.0372 19.0964 19.0964 19.2274 19.2274 19.3298 19.3298 19.5068 19.5068 19.7396 19.7396 19.8509 19.8509 19.9994 19.9994 20.0240 20.0240 20.1503 20.1503 20.3436 20.3436 20.3931 20.3931 20.5038 20.5038 20.5631 20.5631 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 0.9901 0.9901 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13820 PWs) bands (ev): -52.4690 -52.4690 -52.4255 -52.4255 -52.3911 -52.3911 -52.3789 -52.3789 -52.3312 -52.3312 -52.3305 -52.3305 -52.3276 -52.3276 -52.2760 -52.2760 -48.8763 -48.8763 -48.8639 -48.8639 -48.8638 -48.8638 -48.8511 -48.8511 -24.6075 -24.6075 -24.5719 -24.5719 -24.5672 -24.5672 -24.4591 -24.4591 -24.4516 -24.4516 -24.4498 -24.4498 -24.3893 -24.3893 -24.2901 -24.2901 -23.7088 -23.7088 -23.6539 -23.6539 -23.6521 -23.6521 -23.6035 -23.6035 -23.5100 -23.5100 -23.5079 -23.5079 -23.4876 -23.4876 -23.4558 -23.4558 -23.4357 -23.4357 -23.4191 -23.4191 -23.4118 -23.4118 -23.3339 -23.3339 -23.2465 -23.2465 -23.2403 -23.2403 -23.2353 -23.2353 -23.1216 -23.1216 -21.7660 -21.7660 -21.7329 -21.7329 -21.7300 -21.7300 -21.6976 -21.6976 -13.2174 -13.2174 -13.1606 -13.1606 -13.1382 -13.1382 -13.0566 -13.0566 -12.9994 -12.9994 -12.9102 -12.9102 -12.9028 -12.9028 -12.8384 -12.8384 13.0323 13.0323 13.4164 13.4164 14.5192 14.5192 14.5754 14.5754 14.5985 14.5985 14.6129 14.6129 14.8344 14.8344 15.0889 15.0889 15.3627 15.3627 15.9433 15.9433 16.2933 16.2933 16.3721 16.3721 16.3818 16.3818 16.5598 16.5598 16.6063 16.6063 16.6488 16.6488 16.6908 16.6908 16.7449 16.7449 16.7756 16.7756 16.7802 16.7802 17.0494 17.0494 17.0527 17.0527 17.0776 17.0776 17.2056 17.2056 17.2522 17.2522 17.3879 17.3879 17.3995 17.3995 17.4188 17.4188 17.4959 17.4959 17.6322 17.6322 17.6796 17.6796 17.7841 17.7841 17.9422 17.9422 18.2324 18.2324 19.1415 19.1415 19.2005 19.2005 19.2715 19.2715 19.3581 19.3581 19.3913 19.3913 19.5398 19.5398 19.6233 19.6233 19.7529 19.7529 19.8450 19.8450 19.8862 19.8862 19.8994 19.8994 19.9080 19.9080 19.9853 19.9853 20.0459 20.0459 20.5558 20.5558 20.6918 20.6919 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2036 ( 13844 PWs) bands (ev): -52.4589 -52.4589 -52.4368 -52.4368 -52.3902 -52.3902 -52.3851 -52.3851 -52.3328 -52.3328 -52.3306 -52.3306 -52.3130 -52.3130 -52.2876 -52.2876 -48.8747 -48.8747 -48.8702 -48.8702 -48.8575 -48.8575 -48.8528 -48.8528 -24.6017 -24.6017 -24.5872 -24.5872 -24.5439 -24.5439 -24.5016 -24.5016 -24.4502 -24.4502 -24.4387 -24.4387 -24.3562 -24.3562 -24.3095 -24.3095 -23.6943 -23.6943 -23.6673 -23.6673 -23.6304 -23.6304 -23.5982 -23.5982 -23.5496 -23.5496 -23.5238 -23.5238 -23.4833 -23.4833 -23.4764 -23.4764 -23.4393 -23.4393 -23.4237 -23.4237 -23.3545 -23.3545 -23.3141 -23.3141 -23.2836 -23.2836 -23.2544 -23.2544 -23.1898 -23.1898 -23.1415 -23.1415 -21.7612 -21.7612 -21.7483 -21.7483 -21.7147 -21.7147 -21.7022 -21.7022 -13.2095 -13.2095 -13.1855 -13.1855 -13.1084 -13.1084 -13.0688 -13.0688 -12.9871 -12.9871 -12.9479 -12.9479 -12.8703 -12.8703 -12.8463 -12.8463 13.2760 13.2760 13.6106 13.6106 13.9923 13.9923 14.1909 14.1909 14.5852 14.5852 14.7003 14.7003 14.9536 14.9536 15.1930 15.1930 15.5747 15.5747 16.0042 16.0042 16.1005 16.1005 16.2023 16.2023 16.5215 16.5215 16.5666 16.5666 16.5669 16.5669 16.6005 16.6005 16.6576 16.6576 16.6783 16.6783 16.8011 16.8011 16.8536 16.8536 16.9940 16.9940 17.0497 17.0497 17.1149 17.1149 17.1534 17.1534 17.2313 17.2313 17.2791 17.2791 17.3294 17.3294 17.5137 17.5137 17.5767 17.5767 17.6582 17.6582 17.6977 17.6977 17.7586 17.7586 18.2836 18.2836 18.5304 18.5304 18.8399 18.8399 18.9138 18.9138 19.2150 19.2150 19.2764 19.2764 19.3930 19.3930 19.5336 19.5336 19.6166 19.6166 19.7287 19.7287 19.7468 19.7468 19.8807 19.8807 19.9063 19.9063 20.1299 20.1299 20.1728 20.1728 20.2512 20.2512 20.4579 20.4579 20.6106 20.6106 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13811 PWs) bands (ev): -52.4895 -52.4895 -52.4505 -52.4505 -52.3647 -52.3647 -52.3532 -52.3532 -52.3301 -52.3301 -52.3301 -52.3301 -52.3293 -52.3293 -52.2792 -52.2792 -48.8823 -48.8823 -48.8699 -48.8699 -48.8577 -48.8577 -48.8448 -48.8448 -24.6402 -24.6402 -24.6008 -24.6008 -24.5613 -24.5613 -24.5290 -24.5290 -24.4866 -24.4866 -24.4496 -24.4496 -24.3543 -24.3543 -24.2732 -24.2732 -23.7039 -23.7039 -23.6565 -23.6565 -23.6446 -23.6446 -23.6157 -23.6157 -23.5922 -23.5922 -23.5537 -23.5537 -23.4729 -23.4729 -23.4442 -23.4442 -23.4258 -23.4258 -23.3792 -23.3792 -23.3347 -23.3347 -23.2948 -23.2948 -23.2532 -23.2532 -23.2175 -23.2175 -23.1839 -23.1839 -23.1257 -23.1257 -21.7891 -21.7891 -21.7493 -21.7493 -21.7141 -21.7141 -21.6742 -21.6742 -13.2141 -13.2141 -13.1730 -13.1730 -13.1565 -13.1565 -13.0319 -13.0319 -13.0277 -13.0277 -12.9005 -12.9005 -12.8780 -12.8780 -12.8412 -12.8412 11.7384 11.7384 13.7903 13.7903 14.1082 14.1082 14.5696 14.5696 14.6949 14.6949 14.8227 14.8227 15.1130 15.1130 15.2412 15.2412 15.2631 15.2631 15.6184 15.6184 16.0072 16.0072 16.1333 16.1333 16.2163 16.2163 16.2878 16.2878 16.4664 16.4664 16.6733 16.6733 16.7848 16.7848 16.8178 16.8178 16.8711 16.8711 16.9041 16.9041 16.9296 16.9296 17.1150 17.1150 17.1383 17.1383 17.2214 17.2214 17.2374 17.2374 17.3144 17.3144 17.4546 17.4546 17.5280 17.5280 17.7370 17.7370 17.8337 17.8337 18.0729 18.0729 18.2735 18.2735 18.5675 18.5675 18.7115 18.7115 18.9637 18.9637 19.0076 19.0076 19.1007 19.1007 19.1382 19.1382 19.2480 19.2480 19.3550 19.3550 19.4080 19.4080 19.5917 19.5917 20.0139 20.0139 20.1008 20.1008 20.1703 20.1703 20.2074 20.2074 20.2607 20.2607 20.3337 20.3337 20.6556 20.6556 20.7541 20.7541 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 0.9460 0.9460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2036 ( 13811 PWs) bands (ev): -52.4821 -52.4821 -52.4626 -52.4626 -52.3634 -52.3634 -52.3593 -52.3593 -52.3297 -52.3297 -52.3280 -52.3280 -52.3129 -52.3129 -52.2884 -52.2884 -48.8802 -48.8802 -48.8746 -48.8746 -48.8529 -48.8529 -48.8471 -48.8471 -24.6329 -24.6329 -24.6138 -24.6138 -24.5468 -24.5468 -24.5315 -24.5315 -24.4842 -24.4842 -24.4676 -24.4676 -24.3290 -24.3290 -24.2901 -24.2901 -23.6901 -23.6901 -23.6641 -23.6641 -23.6338 -23.6338 -23.6137 -23.6137 -23.5813 -23.5813 -23.5531 -23.5531 -23.5260 -23.5260 -23.4885 -23.4885 -23.3724 -23.3724 -23.3564 -23.3564 -23.3357 -23.3357 -23.2948 -23.2948 -23.2525 -23.2525 -23.2132 -23.2132 -23.1782 -23.1782 -23.1440 -23.1440 -21.7820 -21.7820 -21.7640 -21.7640 -21.6994 -21.6994 -21.6813 -21.6813 -13.2138 -13.2138 -13.1713 -13.1713 -13.1459 -13.1459 -13.0822 -13.0822 -12.9759 -12.9759 -12.9140 -12.9140 -12.8795 -12.8795 -12.8404 -12.8404 12.0482 12.0482 12.8834 12.8834 14.6004 14.6004 14.6682 14.6682 14.6942 14.6942 14.8433 14.8433 15.0373 15.0373 15.1166 15.1166 15.6199 15.6199 15.6701 15.6701 15.9118 15.9118 15.9860 15.9860 16.2406 16.2406 16.3435 16.3435 16.4112 16.4112 16.6436 16.6436 16.6820 16.6820 16.8329 16.8329 16.8918 16.8918 16.9331 16.9331 16.9824 16.9824 17.0211 17.0211 17.2075 17.2075 17.2287 17.2287 17.3045 17.3045 17.3531 17.3531 17.4456 17.4456 17.5985 17.5985 17.7136 17.7136 17.7738 17.7738 18.3328 18.3328 18.4054 18.4054 18.4855 18.4855 18.6499 18.6499 18.8497 18.8497 18.9542 18.9542 19.0047 19.0047 19.0724 19.0724 19.2517 19.2517 19.2963 19.2963 19.4069 19.4069 19.6047 19.6047 19.9353 19.9353 20.0214 20.0214 20.1020 20.1020 20.2085 20.2085 20.2777 20.2777 20.3247 20.3247 20.5322 20.5322 20.7820 20.7820 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 0.9994 0.9994 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13814 PWs) bands (ev): -52.4676 -52.4676 -52.4265 -52.4265 -52.3904 -52.3904 -52.3789 -52.3789 -52.3303 -52.3303 -52.3295 -52.3295 -52.3289 -52.3289 -52.2767 -52.2767 -48.8763 -48.8763 -48.8639 -48.8639 -48.8637 -48.8637 -48.8511 -48.8511 -24.5990 -24.5990 -24.5769 -24.5769 -24.5603 -24.5603 -24.4779 -24.4779 -24.4513 -24.4513 -24.4440 -24.4440 -24.3897 -24.3897 -24.2884 -24.2884 -23.7132 -23.7132 -23.6695 -23.6695 -23.6411 -23.6411 -23.5924 -23.5924 -23.5484 -23.5484 -23.4984 -23.4984 -23.4758 -23.4758 -23.4604 -23.4604 -23.4290 -23.4290 -23.4172 -23.4172 -23.3796 -23.3796 -23.3244 -23.3244 -23.2818 -23.2818 -23.2437 -23.2437 -23.2177 -23.2177 -23.1297 -23.1297 -21.7671 -21.7671 -21.7337 -21.7337 -21.7295 -21.7295 -21.6963 -21.6963 -13.2262 -13.2262 -13.1514 -13.1514 -13.1398 -13.1398 -13.0416 -13.0416 -13.0110 -13.0110 -12.9203 -12.9203 -12.9017 -12.9017 -12.8316 -12.8316 12.7513 12.7513 13.9438 13.9438 14.3469 14.3469 14.4804 14.4804 14.6132 14.6132 14.7548 14.7548 14.8430 14.8430 15.0950 15.0950 15.2383 15.2383 15.8193 15.8193 16.3314 16.3314 16.3767 16.3767 16.4134 16.4134 16.4718 16.4718 16.5295 16.5295 16.5630 16.5630 16.7408 16.7408 16.7908 16.7908 16.9008 16.9008 16.9288 16.9288 16.9870 16.9870 17.0358 17.0358 17.1042 17.1042 17.1449 17.1449 17.2945 17.2945 17.3652 17.3652 17.3807 17.3807 17.4194 17.4194 17.5053 17.5053 17.6784 17.6784 17.7449 17.7449 17.9412 17.9412 17.9657 17.9657 18.1978 18.1978 18.8428 18.8428 18.8931 18.8931 19.0497 19.0497 19.2027 19.2027 19.3196 19.3196 19.5137 19.5137 19.6641 19.6641 19.7434 19.7434 19.8459 19.8459 19.9624 19.9624 20.1347 20.1347 20.2255 20.2255 20.2816 20.2816 20.3833 20.3833 20.5440 20.5440 20.6094 20.6094 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2036 ( 13806 PWs) bands (ev): -52.4579 -52.4579 -52.4370 -52.4370 -52.3901 -52.3901 -52.3855 -52.3855 -52.3296 -52.3296 -52.3285 -52.3285 -52.3110 -52.3110 -52.2871 -52.2871 -48.8747 -48.8747 -48.8702 -48.8702 -48.8575 -48.8575 -48.8528 -48.8528 -24.5969 -24.5969 -24.5798 -24.5798 -24.5448 -24.5448 -24.5063 -24.5063 -24.4534 -24.4534 -24.4451 -24.4451 -24.3552 -24.3552 -24.3072 -24.3072 -23.6997 -23.6997 -23.6716 -23.6716 -23.6272 -23.6272 -23.5905 -23.5905 -23.5632 -23.5632 -23.5292 -23.5292 -23.4865 -23.4865 -23.4823 -23.4823 -23.4133 -23.4133 -23.3912 -23.3912 -23.3650 -23.3650 -23.3105 -23.3105 -23.3013 -23.3013 -23.2421 -23.2421 -23.1971 -23.1971 -23.1496 -23.1496 -21.7622 -21.7622 -21.7490 -21.7490 -21.7142 -21.7142 -21.7011 -21.7011 -13.2262 -13.2262 -13.1582 -13.1582 -13.1277 -13.1277 -13.0492 -13.0492 -13.0030 -13.0030 -12.9318 -12.9318 -12.8971 -12.8971 -12.8303 -12.8303 13.0131 13.0131 13.6771 13.6771 14.1697 14.1697 14.5037 14.5037 14.6017 14.6017 14.6780 14.6780 14.9060 14.9060 15.0881 15.0881 15.5877 15.5877 15.9070 15.9070 16.0660 16.0660 16.2235 16.2235 16.3997 16.3997 16.4199 16.4199 16.5703 16.5703 16.6389 16.6389 16.6761 16.6761 16.7178 16.7178 16.8648 16.8648 16.9318 16.9318 16.9798 16.9798 17.0617 17.0617 17.1040 17.1040 17.1382 17.1382 17.2326 17.2326 17.2659 17.2659 17.3289 17.3289 17.4434 17.4434 17.6061 17.6061 17.6878 17.6878 17.7953 17.7953 17.9876 17.9876 18.2720 18.2720 18.4462 18.4462 18.7097 18.7097 18.7870 18.7870 19.0035 19.0035 19.1824 19.1824 19.2990 19.2990 19.4042 19.4042 19.5237 19.5237 19.7730 19.7730 19.9357 19.9357 20.0663 20.0663 20.1251 20.1251 20.2218 20.2218 20.2692 20.2692 20.4716 20.4716 20.5265 20.5265 20.6817 20.6817 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 0.9523 0.9523 0.0638 0.0638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13803 PWs) bands (ev): -52.4538 -52.4538 -52.4031 -52.4031 -52.4031 -52.4031 -52.4006 -52.4006 -52.3303 -52.3303 -52.3303 -52.3303 -52.3291 -52.3291 -52.2773 -52.2773 -48.8702 -48.8702 -48.8702 -48.8702 -48.8575 -48.8575 -48.8575 -48.8575 -24.5757 -24.5757 -24.5755 -24.5755 -24.5550 -24.5550 -24.4559 -24.4559 -24.4366 -24.4366 -24.4333 -24.4333 -24.4236 -24.4236 -24.2959 -24.2959 -23.7225 -23.7225 -23.6670 -23.6670 -23.6524 -23.6524 -23.5812 -23.5812 -23.5201 -23.5201 -23.5035 -23.5035 -23.4818 -23.4818 -23.4306 -23.4306 -23.4293 -23.4293 -23.4039 -23.4039 -23.3956 -23.3956 -23.3426 -23.3426 -23.3255 -23.3255 -23.2442 -23.2442 -23.2254 -23.2254 -23.1371 -23.1371 -21.7507 -21.7507 -21.7467 -21.7467 -21.7172 -21.7172 -21.7118 -21.7118 -13.2351 -13.2351 -13.1472 -13.1472 -13.1247 -13.1247 -13.0304 -13.0304 -13.0159 -13.0159 -12.9393 -12.9393 -12.9069 -12.9069 -12.8240 -12.8240 13.6103 13.6103 13.6874 13.6874 14.0440 14.0440 14.5483 14.5483 14.5751 14.5751 14.8889 14.8889 14.9244 14.9244 14.9624 14.9624 15.0936 15.0936 15.7093 15.7093 16.4127 16.4127 16.4191 16.4191 16.4885 16.4885 16.5602 16.5602 16.5710 16.5710 16.7614 16.7614 16.8073 16.8073 16.8339 16.8339 16.8887 16.8887 16.9890 16.9890 17.0154 17.0154 17.0589 17.0589 17.0896 17.0896 17.1505 17.1505 17.1701 17.1701 17.3588 17.3588 17.4341 17.4341 17.4545 17.4545 17.4744 17.4744 17.4900 17.4900 17.6522 17.6522 17.7095 17.7095 17.7707 17.7707 18.2820 18.2820 18.7104 18.7104 18.7859 18.7859 18.8605 18.8605 18.9364 18.9364 18.9779 18.9779 19.4680 19.4680 19.8599 19.8599 19.9162 19.9162 20.1744 20.1744 20.2137 20.2137 20.3023 20.3023 20.3284 20.3284 20.3373 20.3373 20.4795 20.4795 20.6267 20.6267 20.6516 20.6516 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 0.9500 0.9500 0.0688 0.0688 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 k = 0.3333 0.5774 0.2036 ( 13785 PWs) bands (ev): -52.4442 -52.4442 -52.4192 -52.4192 -52.4026 -52.4026 -52.4026 -52.4026 -52.3297 -52.3297 -52.3297 -52.3297 -52.3101 -52.3101 -52.2845 -52.2845 -48.8702 -48.8702 -48.8702 -48.8702 -48.8574 -48.8574 -48.8574 -48.8574 -24.5831 -24.5831 -24.5546 -24.5546 -24.5511 -24.5511 -24.5035 -24.5035 -24.4381 -24.4381 -24.4337 -24.4337 -24.3721 -24.3721 -24.3156 -24.3156 -23.7088 -23.7088 -23.6737 -23.6737 -23.6285 -23.6285 -23.5810 -23.5810 -23.5677 -23.5677 -23.5254 -23.5254 -23.4761 -23.4761 -23.4082 -23.4082 -23.4074 -23.4074 -23.4053 -23.4053 -23.3972 -23.3972 -23.3672 -23.3672 -23.3049 -23.3049 -23.2412 -23.2412 -23.2095 -23.2095 -23.1578 -23.1578 -21.7506 -21.7506 -21.7461 -21.7461 -21.7172 -21.7172 -21.7124 -21.7124 -13.2369 -13.2369 -13.1429 -13.1429 -13.1236 -13.1236 -13.0284 -13.0284 -13.0174 -13.0174 -12.9404 -12.9404 -12.9135 -12.9135 -12.8206 -12.8206 13.7974 13.7974 13.8584 13.8584 14.1658 14.1658 14.3262 14.3262 14.3909 14.3909 14.5160 14.5160 14.9273 14.9273 14.9770 14.9770 15.6421 15.6421 15.8204 15.8204 16.2038 16.2038 16.2171 16.2171 16.3081 16.3081 16.3766 16.3766 16.6588 16.6588 16.6752 16.6752 16.7970 16.7970 16.8094 16.8094 16.8529 16.8529 16.9083 16.9083 16.9382 16.9382 16.9617 16.9617 17.0898 17.0898 17.1129 17.1129 17.2363 17.2363 17.2460 17.2460 17.3805 17.3805 17.4887 17.4887 17.5046 17.5046 17.5924 17.5924 17.8649 17.8649 17.8696 17.8696 18.0086 18.0086 18.3881 18.3881 18.7228 18.7228 18.7266 18.7266 18.7746 18.7746 19.1316 19.1316 19.2161 19.2161 19.2931 19.2931 19.7564 19.7564 19.7669 19.7669 20.0734 20.0734 20.1015 20.1015 20.3363 20.3363 20.3939 20.3939 20.4272 20.4272 20.4495 20.4495 20.6461 20.6461 20.6804 20.6804 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 0.8836 0.8836 0.8517 0.8517 0.1445 0.1445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.7504 ev ! total energy = -1932.85070261 Ry Harris-Foulkes estimate = -1932.85070261 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -595.33582579 Ry hartree contribution = 382.15743785 Ry xc contribution = -321.29025529 Ry ewald contribution = -1398.38164384 Ry smearing contrib. (-TS) = -0.00041553 Ry convergence has been achieved in 15 iterations Writing output data file TaCr2.save init_run : 10.79s CPU 6.41s WALL ( 1 calls) electrons : 390.66s CPU 276.35s WALL ( 1 calls) Called by init_run: wfcinit : 9.72s CPU 5.80s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 312.88s CPU 235.82s WALL ( 15 calls) sum_band : 69.04s CPU 35.83s WALL ( 15 calls) v_of_rho : 0.25s CPU 0.13s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.23s CPU 0.12s WALL ( 16 calls) newd : 8.42s CPU 4.47s WALL ( 16 calls) mix_rho : 0.17s CPU 0.09s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.71s CPU 0.37s WALL ( 434 calls) cegterg : 301.92s CPU 230.13s WALL ( 210 calls) Called by sum_band: sum_band:bec : 3.81s CPU 1.93s WALL ( 210 calls) addusdens : 0.79s CPU 0.52s WALL ( 15 calls) Called by *egterg: h_psi : 206.22s CPU 135.73s WALL ( 1018 calls) s_psi : 10.57s CPU 9.04s WALL ( 1018 calls) g_psi : 0.17s CPU 0.17s WALL ( 794 calls) cdiaghg : 64.21s CPU 63.91s WALL ( 1004 calls) cegterg:over : 10.00s CPU 9.92s WALL ( 794 calls) cegterg:upda : 7.59s CPU 7.20s WALL ( 794 calls) cegterg:last : 2.86s CPU 2.83s WALL ( 210 calls) cdiaghg:chol : 3.12s CPU 3.28s WALL ( 1004 calls) cdiaghg:inve : 2.58s CPU 2.55s WALL ( 1004 calls) cdiaghg:para : 5.15s CPU 5.34s WALL ( 2008 calls) Called by h_psi: h_psi:vloc : 173.06s CPU 109.70s WALL ( 1018 calls) h_psi:vnl : 32.89s CPU 25.78s WALL ( 1018 calls) add_vuspsi : 17.49s CPU 13.92s WALL ( 1018 calls) General routines calbec : 26.31s CPU 17.41s WALL ( 1228 calls) fft : 0.65s CPU 0.35s WALL ( 300 calls) fftw : 217.44s CPU 131.53s WALL ( 514584 calls) Parallel routines fft_scatter : 113.36s CPU 75.85s WALL ( 514884 calls) PWSCF : 6m50.25s CPU 4m53.28s WALL This run was terminated on: 1:59:19 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=