Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:52:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 105 39 10 11487 2595 362 Max 106 40 11 11500 2621 373 Sum 7591 2839 769 827389 187773 26439 bravais-lattice index = 14 lattice parameter (alat) = 11.2628 a.u. unit-cell volume = 1905.7343 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.262767 celldm(2)= 1.000000 celldm(3)= 1.540268 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 1.540268 ) 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 0.649237 ) PseudoPot. # 1 for Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ru 16.00 101.07000 Ru( 1.00) Be 4.00 9.01220 Be( 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 ) ( 0.7701342 ) 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 ) ( 0.7701342 ) 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 ) ( 0.7701342 ) 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 ) ( 0.7701342 ) 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 ) ( 0.7701342 ) 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 ) ( 0.7701342 ) 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 ) ( 0.7701342 ) 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 ) ( 0.7701342 ) 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 ) ( 0.7701342 ) 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 ) ( 0.7701342 ) 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 ) ( 0.7701342 ) 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 ) ( 0.7701342 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2164125), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2164125), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2164125), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2164125), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2164125), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 827389 G-vectors FFT dimensions: ( 108, 108, 180) Smooth grid: 187773 G-vectors FFT dimensions: ( 72, 72, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.16 Mb ( 656, 116) NL pseudopotentials 1.24 Mb ( 328, 248) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.09 Mb ( 11489) G-vector shells 0.04 Mb ( 5797) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.64 Mb ( 656, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.88 Mb ( 248, 2, 116) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 95.99566, renormalised to 96.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 65.8 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 14.0 secs total energy = -984.79961008 Ry Harris-Foulkes estimate = -987.28928075 Ry estimated scf accuracy < 3.04685822 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 3.2 total cpu time spent up to now is 25.6 secs total energy = -984.51186905 Ry Harris-Foulkes estimate = -993.98476845 Ry estimated scf accuracy < 35.21542286 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 3.4 total cpu time spent up to now is 36.2 secs total energy = -986.76673627 Ry Harris-Foulkes estimate = -986.93945687 Ry estimated scf accuracy < 0.54298558 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-04, avg # of iterations = 3.8 total cpu time spent up to now is 45.9 secs total energy = -986.85079916 Ry Harris-Foulkes estimate = -987.00498528 Ry estimated scf accuracy < 0.88158309 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-04, avg # of iterations = 1.9 total cpu time spent up to now is 53.1 secs total energy = -986.92131377 Ry Harris-Foulkes estimate = -986.92153963 Ry estimated scf accuracy < 0.00105794 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.10E-06, avg # of iterations = 6.7 total cpu time spent up to now is 67.7 secs total energy = -986.92319502 Ry Harris-Foulkes estimate = -986.92667986 Ry estimated scf accuracy < 0.01950278 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 3.6 total cpu time spent up to now is 77.5 secs total energy = -986.92506043 Ry Harris-Foulkes estimate = -986.92575233 Ry estimated scf accuracy < 0.00445425 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 2.2 total cpu time spent up to now is 85.5 secs total energy = -986.92539922 Ry Harris-Foulkes estimate = -986.92544073 Ry estimated scf accuracy < 0.00014836 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 2.2 total cpu time spent up to now is 93.3 secs total energy = -986.92540272 Ry Harris-Foulkes estimate = -986.92545364 Ry estimated scf accuracy < 0.00029047 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 1.6 total cpu time spent up to now is 100.8 secs total energy = -986.92543258 Ry Harris-Foulkes estimate = -986.92543606 Ry estimated scf accuracy < 0.00003931 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-08, avg # of iterations = 1.1 total cpu time spent up to now is 108.0 secs total energy = -986.92543363 Ry Harris-Foulkes estimate = -986.92543415 Ry estimated scf accuracy < 0.00000528 Ry iteration # 12 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 2.3 total cpu time spent up to now is 115.7 secs total energy = -986.92543393 Ry Harris-Foulkes estimate = -986.92543399 Ry estimated scf accuracy < 0.00000051 Ry iteration # 13 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-10, avg # of iterations = 3.6 total cpu time spent up to now is 124.9 secs total energy = -986.92543402 Ry Harris-Foulkes estimate = -986.92543404 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-11, avg # of iterations = 2.2 total cpu time spent up to now is 132.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23491 PWs) bands (ev): -98.0046 -98.0046 -98.0046 -98.0046 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -97.9462 -97.9462 -97.9462 -97.9462 -66.4597 -66.4597 -66.4587 -66.4587 -66.4584 -66.4584 -66.4574 -66.4574 -39.0242 -39.0242 -39.0197 -39.0197 -39.0176 -39.0176 -39.0132 -39.0132 -35.8470 -35.8470 -35.8420 -35.8420 -35.8333 -35.8333 -35.8302 -35.8302 -35.8284 -35.8284 -35.8283 -35.8283 -35.8171 -35.8171 -35.8152 -35.8152 -1.3025 -1.3025 -0.0565 -0.0565 0.6391 0.6391 2.2821 2.2821 2.3915 2.3915 2.4535 2.4535 2.6564 2.6564 2.8498 2.8498 2.8828 2.8828 2.9172 2.9172 2.9494 2.9494 3.0067 3.0067 3.0076 3.0076 3.2081 3.2081 3.2780 3.2780 3.3924 3.3924 3.5020 3.5020 3.5338 3.5338 3.7135 3.7135 3.7373 3.7373 4.0850 4.0850 4.1133 4.1133 4.1756 4.1756 4.2110 4.2110 4.2135 4.2135 4.9679 4.9679 5.0018 5.0018 5.3255 5.3255 5.3603 5.3603 5.4828 5.4828 5.7866 5.7866 5.7909 5.7909 6.1238 6.1238 6.2458 6.2458 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 0.9997 0.9997 0.9975 0.9975 0.8015 0.8015 0.2308 0.2308 0.1990 0.1990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2164 ( 23390 PWs) bands (ev): -98.0046 -98.0046 -98.0046 -98.0046 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -97.9462 -97.9462 -97.9462 -97.9462 -66.4595 -66.4595 -66.4591 -66.4591 -66.4580 -66.4580 -66.4576 -66.4576 -39.0234 -39.0234 -39.0215 -39.0215 -39.0157 -39.0157 -39.0138 -39.0138 -35.8460 -35.8460 -35.8436 -35.8436 -35.8316 -35.8316 -35.8297 -35.8297 -35.8292 -35.8292 -35.8288 -35.8288 -35.8165 -35.8165 -35.8156 -35.8156 -1.1258 -1.1258 -0.6183 -0.6183 1.4224 1.4224 2.2727 2.2727 2.4716 2.4716 2.5406 2.5406 2.6738 2.6738 2.7559 2.7559 2.8361 2.8361 2.8436 2.8436 2.9661 2.9661 3.0007 3.0007 3.0374 3.0374 3.0762 3.0762 3.2399 3.2399 3.2743 3.2743 3.3546 3.3546 3.4034 3.4034 3.4492 3.4492 3.4668 3.4668 4.1066 4.1066 4.1260 4.1260 4.1583 4.1583 4.1774 4.1774 4.5623 4.5623 4.8677 4.8677 5.2589 5.2589 5.2660 5.2660 5.3730 5.3730 5.4975 5.4975 5.6085 5.6085 5.6857 5.6857 6.0239 6.0239 6.0564 6.0564 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 0.9985 0.9985 0.9936 0.9936 0.9349 0.9349 0.7793 0.7793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 23426 PWs) bands (ev): -98.0046 -98.0046 -98.0046 -98.0046 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -97.9462 -97.9462 -97.9462 -97.9462 -66.4596 -66.4596 -66.4585 -66.4585 -66.4585 -66.4585 -66.4575 -66.4575 -39.0236 -39.0236 -39.0191 -39.0191 -39.0182 -39.0182 -39.0137 -39.0137 -35.8467 -35.8467 -35.8427 -35.8427 -35.8331 -35.8331 -35.8308 -35.8308 -35.8277 -35.8277 -35.8262 -35.8262 -35.8179 -35.8179 -35.8161 -35.8161 -1.1074 -1.1074 0.0809 0.0809 0.8346 0.8346 1.4702 1.4702 2.0369 2.0369 2.4425 2.4425 2.7142 2.7142 2.7378 2.7378 2.8304 2.8304 2.9469 2.9469 3.0579 3.0579 3.1214 3.1214 3.1641 3.1641 3.1975 3.1975 3.3495 3.3495 3.4540 3.4540 3.4838 3.4838 3.4990 3.4990 3.6901 3.6901 3.8972 3.8972 3.9530 3.9530 4.0659 4.0659 4.2060 4.2060 4.2205 4.2205 4.2444 4.2444 4.3724 4.3724 4.4727 4.4727 5.1235 5.1235 5.2952 5.2952 5.4837 5.4837 5.7557 5.7557 5.8927 5.8927 6.1234 6.1234 6.1905 6.1905 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 0.9999 0.9999 0.3022 0.3022 0.1297 0.1297 0.0250 0.0250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2164 ( 23454 PWs) bands (ev): -98.0046 -98.0046 -98.0046 -98.0046 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -97.9462 -97.9462 -97.9462 -97.9462 -66.4594 -66.4594 -66.4591 -66.4591 -66.4580 -66.4580 -66.4576 -66.4576 -39.0229 -39.0229 -39.0212 -39.0212 -39.0161 -39.0161 -39.0144 -39.0144 -35.8459 -35.8459 -35.8440 -35.8440 -35.8321 -35.8321 -35.8309 -35.8309 -35.8276 -35.8276 -35.8268 -35.8268 -35.8174 -35.8174 -35.8165 -35.8165 -0.9347 -0.9347 -0.4422 -0.4422 1.4995 1.4995 1.6177 1.6177 1.9661 1.9661 2.5038 2.5038 2.5543 2.5543 2.6781 2.6781 2.8248 2.8248 2.9430 2.9430 3.0521 3.0521 3.1223 3.1223 3.1425 3.1425 3.2045 3.2045 3.2277 3.2277 3.3165 3.3165 3.3728 3.3728 3.4104 3.4104 3.5250 3.5250 3.7329 3.7329 4.0506 4.0506 4.0778 4.0778 4.1600 4.1600 4.1799 4.1799 4.4477 4.4477 4.5615 4.5615 4.6878 4.6878 4.8806 4.8806 4.9828 4.9828 5.1803 5.1803 5.8920 5.8920 6.1319 6.1319 6.2361 6.2361 6.2547 6.2547 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 0.9998 0.9998 0.9272 0.9272 0.7468 0.7468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 23464 PWs) bands (ev): -98.0046 -98.0046 -98.0046 -98.0046 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -97.9462 -97.9462 -97.9462 -97.9462 -66.4593 -66.4593 -66.4588 -66.4588 -66.4583 -66.4583 -66.4578 -66.4578 -39.0224 -39.0224 -39.0195 -39.0195 -39.0178 -39.0178 -39.0150 -39.0150 -35.8461 -35.8461 -35.8439 -35.8439 -35.8332 -35.8332 -35.8312 -35.8312 -35.8252 -35.8252 -35.8236 -35.8236 -35.8198 -35.8198 -35.8183 -35.8183 -0.5810 -0.5810 0.3740 0.3740 0.6155 0.6155 1.2826 1.2826 1.3047 1.3047 2.4363 2.4363 2.4830 2.4830 2.5053 2.5053 2.6913 2.6913 3.0213 3.0213 3.2027 3.2027 3.2271 3.2271 3.2856 3.2856 3.3212 3.3212 3.3873 3.3873 3.4403 3.4403 3.4964 3.4964 3.5390 3.5390 3.6393 3.6393 3.7461 3.7461 3.7715 3.7715 3.9700 3.9700 4.0764 4.0764 4.1904 4.1904 4.2144 4.2144 4.2524 4.2524 4.3546 4.3546 4.4501 4.4501 4.7253 4.7253 5.2621 5.2621 5.5410 5.5410 5.7290 5.7290 6.3536 6.3536 6.7679 6.7679 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 0.9998 0.9998 0.5763 0.5763 0.1891 0.1891 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2164 ( 23469 PWs) bands (ev): -98.0046 -98.0046 -98.0046 -98.0046 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -97.9462 -97.9462 -97.9462 -97.9462 -66.4592 -66.4592 -66.4590 -66.4590 -66.4581 -66.4581 -66.4578 -66.4578 -39.0219 -39.0219 -39.0206 -39.0206 -39.0167 -39.0167 -39.0155 -39.0155 -35.8456 -35.8456 -35.8446 -35.8446 -35.8326 -35.8326 -35.8316 -35.8316 -35.8250 -35.8250 -35.8242 -35.8242 -35.8193 -35.8193 -35.8185 -35.8185 -0.4237 -0.4237 0.0132 0.0132 0.6887 0.6887 1.0586 1.0586 1.8897 1.8897 2.2807 2.2807 2.5071 2.5071 2.6425 2.6425 2.6599 2.6599 2.9321 2.9321 3.1738 3.1738 3.1868 3.1868 3.2211 3.2211 3.2772 3.2772 3.3191 3.3191 3.3888 3.3888 3.4809 3.4809 3.4977 3.4977 3.6520 3.6520 3.8251 3.8251 3.9477 3.9477 4.0250 4.0250 4.0707 4.0707 4.1391 4.1391 4.1848 4.1848 4.3014 4.3014 4.3382 4.3382 4.6455 4.6455 4.7523 4.7523 4.8110 4.8110 5.2761 5.2761 6.0599 6.0599 6.4845 6.4845 6.9272 6.9272 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 0.9999 0.9999 0.9833 0.9833 0.6729 0.6729 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 k = 0.2000 0.3464-0.0000 ( 23456 PWs) bands (ev): -98.0046 -98.0046 -98.0046 -98.0046 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -97.9462 -97.9462 -97.9462 -97.9462 -66.4594 -66.4594 -66.4587 -66.4587 -66.4584 -66.4584 -66.4577 -66.4577 -39.0226 -39.0226 -39.0192 -39.0192 -39.0182 -39.0182 -39.0147 -39.0147 -35.8463 -35.8463 -35.8436 -35.8436 -35.8333 -35.8333 -35.8310 -35.8310 -35.8258 -35.8258 -35.8242 -35.8242 -35.8194 -35.8194 -35.8177 -35.8177 -0.7411 -0.7411 0.3328 0.3328 0.9030 0.9030 1.1740 1.1740 1.4220 1.4220 2.1896 2.1896 2.2321 2.2321 2.6576 2.6576 3.0157 3.0157 3.1018 3.1018 3.1866 3.1866 3.2178 3.2178 3.2735 3.2735 3.3119 3.3119 3.3611 3.3611 3.3928 3.3928 3.4328 3.4328 3.5438 3.5438 3.6381 3.6381 3.7905 3.7905 3.9000 3.9000 4.0137 4.0137 4.1215 4.1215 4.2148 4.2148 4.2628 4.2628 4.3031 4.3031 4.3327 4.3327 4.6473 4.6473 4.7736 4.7736 5.2048 5.2048 5.5770 5.5770 5.7872 5.7872 6.1658 6.1658 6.5691 6.5691 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 0.9954 0.9954 0.1842 0.1842 0.0066 0.0066 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 k = 0.2000 0.3464 0.2164 ( 23468 PWs) bands (ev): -98.0046 -98.0046 -98.0046 -98.0046 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -97.9462 -97.9462 -97.9462 -97.9462 -66.4593 -66.4593 -66.4590 -66.4590 -66.4581 -66.4581 -66.4578 -66.4578 -39.0221 -39.0221 -39.0207 -39.0207 -39.0166 -39.0166 -39.0152 -39.0152 -35.8458 -35.8458 -35.8444 -35.8444 -35.8328 -35.8328 -35.8311 -35.8311 -35.8256 -35.8256 -35.8248 -35.8248 -35.8189 -35.8189 -35.8180 -35.8180 -0.5776 -0.5776 -0.1185 -0.1185 1.0389 1.0389 1.2944 1.2944 1.8110 1.8110 2.1042 2.1042 2.1252 2.1252 2.7740 2.7740 2.8205 2.8205 3.0211 3.0211 3.0934 3.0934 3.1621 3.1621 3.2083 3.2083 3.2644 3.2644 3.3229 3.3229 3.3734 3.3734 3.4955 3.4955 3.5103 3.5103 3.6554 3.6554 3.9561 3.9561 3.9728 3.9728 4.0831 4.0831 4.0978 4.0978 4.1838 4.1838 4.1934 4.1934 4.2816 4.2816 4.3752 4.3752 4.4647 4.4647 4.9991 4.9991 5.2918 5.2918 5.6514 5.6514 5.7746 5.7746 6.1744 6.1744 6.2617 6.2617 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 0.9997 0.9997 0.9992 0.9992 0.6877 0.6877 0.5209 0.5209 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 23478 PWs) bands (ev): -98.0046 -98.0046 -98.0046 -98.0046 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -97.9462 -97.9462 -97.9462 -97.9462 -66.4592 -66.4592 -66.4589 -66.4589 -66.4582 -66.4582 -66.4579 -66.4579 -39.0216 -39.0216 -39.0203 -39.0203 -39.0171 -39.0171 -39.0157 -39.0157 -35.8459 -35.8459 -35.8444 -35.8444 -35.8335 -35.8335 -35.8309 -35.8309 -35.8239 -35.8239 -35.8227 -35.8227 -35.8207 -35.8207 -35.8194 -35.8194 -0.2952 -0.2952 0.3727 0.3727 0.6960 0.6960 0.9271 0.9271 1.4830 1.4830 1.8936 1.8936 2.0676 2.0676 2.5620 2.5620 3.1025 3.1025 3.1560 3.1560 3.1957 3.1957 3.2323 3.2323 3.3132 3.3132 3.3556 3.3556 3.4113 3.4113 3.4865 3.4865 3.4913 3.4913 3.5370 3.5370 3.6011 3.6011 3.6443 3.6443 3.8000 3.8000 3.8929 3.8929 4.0554 4.0554 4.1053 4.1053 4.2072 4.2072 4.2550 4.2550 4.2932 4.2932 4.3917 4.3917 4.5357 4.5357 5.2625 5.2625 5.6064 5.6064 6.1154 6.1154 6.7741 6.7741 6.9538 6.9538 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 0.9986 0.9986 0.2826 0.2826 0.0116 0.0116 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 k = 0.2000 0.5774 0.2164 ( 23474 PWs) bands (ev): -98.0046 -98.0046 -98.0046 -98.0046 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -98.0045 -97.9462 -97.9462 -97.9462 -97.9462 -66.4591 -66.4591 -66.4590 -66.4590 -66.4581 -66.4581 -66.4580 -66.4580 -39.0213 -39.0213 -39.0207 -39.0207 -39.0167 -39.0167 -39.0160 -39.0160 -35.8457 -35.8457 -35.8446 -35.8446 -35.8333 -35.8333 -35.8309 -35.8309 -35.8238 -35.8238 -35.8232 -35.8232 -35.8205 -35.8205 -35.8193 -35.8193 -0.1511 -0.1511 0.2469 0.2469 0.5673 0.5673 0.8602 0.8602 1.6761 1.6761 1.8597 1.8597 2.0665 2.0665 2.7202 2.7202 2.9707 2.9707 3.0298 3.0298 3.1211 3.1211 3.1925 3.1925 3.2516 3.2516 3.3142 3.3142 3.3660 3.3660 3.4249 3.4249 3.5472 3.5472 3.6873 3.6873 3.7118 3.7118 3.8183 3.8183 3.8653 3.8653 3.9011 3.9011 4.0602 4.0602 4.1065 4.1065 4.1819 4.1819 4.3174 4.3174 4.3531 4.3531 4.4584 4.4584 4.8474 4.8474 4.9120 4.9120 5.4939 5.4939 5.8249 5.8249 6.5769 6.5769 6.7447 6.7447 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 0.9999 0.9999 0.9985 0.9985 0.7172 0.7172 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.1946 ev ! total energy = -986.92543403 Ry Harris-Foulkes estimate = -986.92543403 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -650.58973477 Ry hartree contribution = 299.85335572 Ry xc contribution = -122.60162065 Ry ewald contribution = -513.58565745 Ry smearing contrib. (-TS) = -0.00177687 Ry convergence has been achieved in 14 iterations Writing output data file Be2Ru.save init_run : 4.25s CPU 4.40s WALL ( 1 calls) electrons : 126.71s CPU 127.76s WALL ( 1 calls) Called by init_run: wfcinit : 3.40s CPU 3.48s WALL ( 1 calls) potinit : 0.15s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 106.27s CPU 107.04s WALL ( 14 calls) sum_band : 18.22s CPU 18.41s WALL ( 14 calls) v_of_rho : 0.57s CPU 0.58s WALL ( 15 calls) v_h : 0.07s CPU 0.06s WALL ( 15 calls) v_xc : 0.50s CPU 0.52s WALL ( 15 calls) newd : 0.96s CPU 0.97s WALL ( 15 calls) mix_rho : 0.41s CPU 0.40s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.24s WALL ( 290 calls) cegterg : 103.59s CPU 104.26s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.17s WALL ( 140 calls) addusdens : 0.54s CPU 0.53s WALL ( 14 calls) Called by *egterg: h_psi : 75.66s CPU 76.37s WALL ( 548 calls) s_psi : 2.20s CPU 2.20s WALL ( 548 calls) g_psi : 0.09s CPU 0.10s WALL ( 398 calls) cdiaghg : 16.28s CPU 16.29s WALL ( 538 calls) cegterg:over : 4.62s CPU 4.65s WALL ( 398 calls) cegterg:upda : 3.28s CPU 3.27s WALL ( 398 calls) cegterg:last : 1.36s CPU 1.34s WALL ( 141 calls) cdiaghg:chol : 0.77s CPU 0.71s WALL ( 538 calls) cdiaghg:inve : 0.54s CPU 0.51s WALL ( 538 calls) cdiaghg:para : 1.14s CPU 1.12s WALL ( 1076 calls) Called by h_psi: h_psi:vloc : 68.61s CPU 69.23s WALL ( 548 calls) h_psi:vnl : 6.83s CPU 6.92s WALL ( 548 calls) add_vuspsi : 3.10s CPU 3.16s WALL ( 548 calls) General routines calbec : 5.13s CPU 5.14s WALL ( 688 calls) fft : 1.26s CPU 1.33s WALL ( 448 calls) ffts : 0.14s CPU 0.12s WALL ( 116 calls) fftw : 76.50s CPU 77.23s WALL ( 201208 calls) interpolate : 0.47s CPU 0.48s WALL ( 116 calls) Parallel routines fft_scatter : 45.78s CPU 46.45s WALL ( 201772 calls) PWSCF : 2m17.50s CPU 2m21.48s WALL This run was terminated on: 22:54:49 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=