Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:35:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 20 5 793 536 83 Max 26 21 6 798 550 90 Sum 925 721 211 28619 19517 3101 bravais-lattice index = 14 lattice parameter (alat) = 7.4892 a.u. unit-cell volume = 463.4497 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 7.489173 celldm(2)= 1.000000 celldm(3)= 1.274003 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 1.274003 ) 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 0.784928 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 As 5.00 74.92160 As( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1569855), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3139711), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1569855), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3139711), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1569855), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3139711), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1569855), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3139711), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1569855), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3139711), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1569855), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3139711), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1569855), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3139711), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1569855), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3139711), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 28619 G-vectors FFT dimensions: ( 40, 40, 48) Smooth grid: 19517 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 140, 40) NL pseudopotentials 0.10 Mb ( 70, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 796) G-vector shells 0.00 Mb ( 390) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 140, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 31.99908, renormalised to 32.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 19.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 2.3 total cpu time spent up to now is 5.3 secs total energy = -286.30538476 Ry Harris-Foulkes estimate = -286.38154824 Ry estimated scf accuracy < 0.10412901 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 2.6 total cpu time spent up to now is 6.9 secs total energy = -286.27617999 Ry Harris-Foulkes estimate = -286.49040655 Ry estimated scf accuracy < 0.64418789 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 2.0 total cpu time spent up to now is 8.3 secs total energy = -286.36543955 Ry Harris-Foulkes estimate = -286.36541807 Ry estimated scf accuracy < 0.00059465 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 3.5 total cpu time spent up to now is 10.1 secs total energy = -286.36566286 Ry Harris-Foulkes estimate = -286.36566926 Ry estimated scf accuracy < 0.00006000 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 1.3 total cpu time spent up to now is 11.2 secs total energy = -286.36566980 Ry Harris-Foulkes estimate = -286.36566974 Ry estimated scf accuracy < 0.00000028 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-10, avg # of iterations = 3.5 total cpu time spent up to now is 13.1 secs total energy = -286.36567010 Ry Harris-Foulkes estimate = -286.36567009 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-11, avg # of iterations = 2.0 total cpu time spent up to now is 14.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2415 PWs) bands (ev): -4.2089 -4.2089 -0.9336 -0.9336 3.1598 3.1598 4.3499 4.3499 4.3505 4.3505 4.6633 4.6633 5.2793 5.2793 5.3192 5.3192 5.6146 5.6146 5.7977 5.7977 6.2153 6.2153 6.3223 6.3223 7.4511 7.4511 8.5055 8.5055 8.7406 8.7406 9.8695 9.8695 9.9594 9.9594 11.3056 11.3056 11.3743 11.3743 11.5417 11.5417 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 0.9988 0.9988 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 0.1570 ( 2403 PWs) bands (ev): -4.0123 -4.0123 -1.5107 -1.5107 3.8764 3.8764 4.4509 4.4509 4.4557 4.4557 4.8022 4.8022 5.3141 5.3141 5.3874 5.3874 5.5236 5.5236 5.6313 5.6313 6.0624 6.0624 6.1413 6.1413 7.2518 7.2518 8.7967 8.7967 9.0246 9.0246 9.8521 9.8521 9.9135 9.9135 9.9557 9.9557 11.7772 11.7772 12.4749 12.4749 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 0.9321 0.9321 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 0.3140 ( 2420 PWs) bands (ev): -3.4377 -3.4377 -2.5441 -2.5441 4.7298 4.7298 4.7546 4.7546 5.0115 5.0115 5.0903 5.0903 5.1061 5.1061 5.2277 5.2277 5.5787 5.5787 5.5799 5.5799 5.8213 5.8213 5.8330 5.8330 7.1456 7.1456 8.2335 8.2335 9.3695 9.3695 9.5450 9.5450 9.7318 9.7318 9.8721 9.8721 12.6222 12.6222 12.9520 12.9520 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 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 0.1650-0.0000 ( 2416 PWs) bands (ev): -4.0003 -4.0003 -0.9685 -0.9685 3.4031 3.4031 4.3916 4.3916 4.4462 4.4462 4.5881 4.5881 5.1678 5.1678 5.2802 5.2802 5.5747 5.5747 5.7891 5.7891 6.2081 6.2081 6.3142 6.3142 7.0850 7.0850 7.3993 7.3993 7.9403 7.9403 9.1185 9.1185 10.4164 10.4164 11.0633 11.0633 12.5630 12.5630 13.0730 13.0730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1570 ( 2432 PWs) bands (ev): -3.8096 -3.8096 -1.4625 -1.4625 3.7703 3.7703 4.4883 4.4883 4.7198 4.7198 4.7541 4.7541 5.1644 5.1644 5.3237 5.3237 5.4684 5.4684 5.6525 5.6525 6.0433 6.0433 6.1163 6.1163 7.1551 7.1551 7.5019 7.5019 8.2640 8.2640 8.9655 8.9655 10.2144 10.2144 10.5112 10.5112 12.8281 12.8281 12.9369 12.9369 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3140 ( 2433 PWs) bands (ev): -3.2556 -3.2556 -2.4071 -2.4071 4.3031 4.3031 4.7539 4.7539 4.7970 4.7970 5.0866 5.0866 5.1719 5.1719 5.2688 5.2688 5.5580 5.5580 5.6213 5.6213 5.8053 5.8053 5.8330 5.8330 7.1480 7.1480 7.6943 7.6943 8.7915 8.7915 8.9571 8.9571 9.5656 9.5656 9.7079 9.7079 12.7861 12.7861 13.0714 13.0714 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 0.9526 0.9526 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2442 PWs) bands (ev): -3.4100 -3.4100 -1.1362 -1.1362 3.8049 3.8049 4.0933 4.0933 4.4787 4.4787 4.7641 4.7641 4.9812 4.9812 5.3000 5.3000 5.4490 5.4490 5.8338 5.8338 5.9432 5.9432 6.2181 6.2181 6.3064 6.3064 6.9551 6.9551 7.2005 7.2005 7.9399 7.9399 10.1248 10.1248 10.9079 10.9079 12.6812 12.6812 13.7108 13.7108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1570 ( 2438 PWs) bands (ev): -3.2411 -3.2411 -1.4186 -1.4186 3.5519 3.5519 4.1355 4.1355 4.5598 4.5598 4.9279 4.9279 5.2608 5.2608 5.3446 5.3446 5.4245 5.4245 5.7298 5.7298 5.9364 5.9364 6.0450 6.0450 6.3646 6.3646 7.3219 7.3219 7.3896 7.3896 7.5410 7.5410 10.2325 10.2325 10.3796 10.3796 12.4416 12.4416 13.1879 13.1879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3140 ( 2444 PWs) bands (ev): -2.7625 -2.7625 -2.0772 -2.0772 3.5999 3.5999 3.9433 3.9433 4.7854 4.7854 5.0577 5.0577 5.1604 5.1604 5.4127 5.4127 5.5873 5.5873 5.6719 5.6719 5.7982 5.7982 5.8449 5.8449 6.5336 6.5336 6.8963 6.8963 8.1990 8.1990 8.3297 8.3297 9.2391 9.2391 9.6297 9.6297 12.4237 12.4237 13.3020 13.3020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2438 PWs) bands (ev): -2.6022 -2.6022 -1.5715 -1.5715 2.8195 2.8195 4.5231 4.5231 4.7934 4.7934 4.8675 4.8675 5.4500 5.4500 5.5361 5.5361 5.6062 5.6062 5.7488 5.7488 5.8919 5.8919 6.1552 6.1552 6.2048 6.2048 6.3072 6.3072 6.5960 6.5960 6.8900 6.8900 9.1486 9.1486 11.0854 11.0854 12.1774 12.1774 13.4996 13.4996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1570 ( 2453 PWs) bands (ev): -2.4851 -2.4851 -1.6280 -1.6280 2.7617 2.7617 4.1842 4.1842 4.5937 4.5937 4.8499 4.8499 5.4139 5.4139 5.4722 5.4722 5.6779 5.6779 5.7940 5.7940 5.8360 5.8360 5.9625 5.9625 6.2097 6.2097 6.3407 6.3407 6.8595 6.8595 7.3886 7.3886 9.8348 9.8348 10.2604 10.2604 12.0503 12.0503 12.5795 12.5795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3140 ( 2445 PWs) bands (ev): -2.1823 -2.1823 -1.8400 -1.8400 2.8301 2.8301 3.3412 3.3412 4.7866 4.7866 5.0291 5.0291 5.1419 5.1419 5.4225 5.4225 5.6327 5.6327 5.7181 5.7181 5.8360 5.8360 5.8876 5.8876 6.0785 6.0785 6.1596 6.1596 7.7549 7.7549 8.5109 8.5109 8.9174 8.9174 9.6552 9.6552 12.5069 12.5069 13.3591 13.3591 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2436 PWs) bands (ev): -3.6001 -3.6001 -1.0629 -1.0629 3.8695 3.8695 4.2218 4.2218 4.4286 4.4286 4.6260 4.6260 5.0213 5.0213 5.1909 5.1909 5.4672 5.4672 5.8264 5.8264 6.0328 6.0328 6.2294 6.2294 6.3099 6.3099 6.9533 6.9533 7.2939 7.2939 9.4087 9.4087 9.5937 9.5937 10.4807 10.4807 13.5361 13.5361 13.8608 13.8608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1570 ( 2432 PWs) bands (ev): -3.4231 -3.4231 -1.4121 -1.4121 3.7358 3.7358 4.3178 4.3178 4.4999 4.4999 4.9953 4.9953 5.0965 5.0965 5.1866 5.1866 5.4788 5.4788 5.7181 5.7181 5.9700 5.9700 6.0667 6.0667 6.5191 6.5191 6.9356 6.9356 7.7021 7.7021 8.8306 8.8306 9.0323 9.0323 10.9155 10.9155 13.3560 13.3560 13.7024 13.7024 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 0.5313 0.5313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3140 ( 2447 PWs) bands (ev): -2.9164 -2.9164 -2.1709 -2.1709 3.8753 3.8753 4.2167 4.2167 4.7510 4.7510 5.0008 5.0008 5.1412 5.1412 5.4092 5.4092 5.6062 5.6062 5.6411 5.6411 5.7948 5.7948 5.8408 5.8408 6.9365 6.9365 6.9883 6.9883 8.0518 8.0518 8.1712 8.1712 9.0337 9.0337 10.4278 10.4278 13.0318 13.0318 13.4083 13.4083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2459 PWs) bands (ev): -2.8871 -2.8871 -1.3334 -1.3334 3.1553 3.1553 4.4113 4.4113 4.5550 4.5550 4.6823 4.6823 5.1810 5.1810 5.3546 5.3546 5.3822 5.3822 5.7069 5.7069 5.9321 5.9321 6.2062 6.2062 6.2650 6.2650 6.3731 6.3731 7.0302 7.0302 8.1005 8.1005 9.3862 9.3862 9.8023 9.8023 12.6561 12.6561 13.1242 13.1242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1570 ( 2447 PWs) bands (ev): -2.7464 -2.7464 -1.4745 -1.4745 3.1882 3.1882 3.9839 3.9839 4.4628 4.4628 4.8361 4.8361 5.1325 5.1325 5.4267 5.4267 5.6718 5.6718 5.7283 5.7283 5.8694 5.8694 6.0154 6.0154 6.2264 6.2264 6.5479 6.5479 7.0779 7.0779 8.0017 8.0017 8.8038 8.8038 10.5216 10.5216 13.0784 13.0784 13.5880 13.5880 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 0.8903 0.8903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3140 ( 2447 PWs) bands (ev): -2.3636 -2.3636 -1.8694 -1.8694 3.2809 3.2809 3.5662 3.5662 4.6392 4.6392 4.8554 4.8554 5.1545 5.1545 5.4397 5.4397 5.6176 5.6176 5.6875 5.6875 5.8114 5.8114 5.8882 5.8882 6.2468 6.2468 6.4836 6.4836 7.0219 7.0219 7.6588 7.6588 9.4925 9.4925 10.8419 10.8419 13.0645 13.0645 13.8267 13.8267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2458 PWs) bands (ev): -2.2639 -2.2639 -1.7310 -1.7310 2.5785 2.5785 4.3820 4.3820 4.5283 4.5283 5.0434 5.0434 5.2376 5.2376 5.5412 5.5412 5.6336 5.6336 5.9078 5.9078 6.0736 6.0736 6.1724 6.1724 6.2087 6.2087 6.3039 6.3039 6.5482 6.5482 7.2815 7.2815 8.7723 8.7723 9.8366 9.8366 12.3221 12.3221 12.8781 12.8781 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 0.9880 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1570 ( 2447 PWs) bands (ev): -2.1802 -2.1802 -1.7334 -1.7334 2.6341 2.6341 4.1678 4.1678 4.4821 4.4821 4.7875 4.7875 5.2422 5.2422 5.4814 5.4814 5.6535 5.6535 5.7636 5.7636 5.8973 5.8973 6.0818 6.0818 6.1863 6.1863 6.2412 6.2412 6.4383 6.4383 8.2691 8.2691 8.5376 8.5376 10.1227 10.1227 13.0843 13.0843 13.1892 13.1892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3140 ( 2442 PWs) bands (ev): -1.9806 -1.9806 -1.7993 -1.7993 2.8470 2.8470 3.4012 3.4012 4.5845 4.5845 4.7271 4.7271 5.2083 5.2083 5.3743 5.3743 5.5881 5.5881 5.7268 5.7268 5.8002 5.8002 5.9325 5.9325 6.0466 6.0466 6.0977 6.0977 6.8347 6.8347 7.5265 7.5265 9.7651 9.7651 10.9199 10.9199 13.1031 13.1031 13.8082 13.8082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2456 PWs) bands (ev): -2.2171 -2.2171 -1.6394 -1.6394 2.4491 2.4491 4.2134 4.2134 4.2540 4.2540 5.1290 5.1290 5.1864 5.1864 5.3273 5.3273 5.6361 5.6361 5.8802 5.8802 6.1381 6.1381 6.2040 6.2040 6.3027 6.3027 6.4443 6.4443 7.1539 7.1539 8.1598 8.1598 8.3297 8.3297 8.3900 8.3900 11.5954 11.5954 14.3971 14.3971 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1570 ( 2453 PWs) bands (ev): -2.1342 -2.1342 -1.6563 -1.6563 2.6662 2.6662 3.9782 3.9782 4.1554 4.1554 5.0740 5.0740 5.1596 5.1596 5.3051 5.3051 5.6676 5.6676 5.8132 5.8132 5.8976 5.8976 6.1322 6.1322 6.1928 6.1928 6.3075 6.3075 6.8344 6.8344 7.2484 7.2484 8.9267 8.9267 9.9702 9.9702 12.7897 12.7897 14.5509 14.5509 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3140 ( 2437 PWs) bands (ev): -1.9354 -1.9354 -1.7458 -1.7458 3.2100 3.2100 3.5895 3.5895 4.0317 4.0317 4.5771 4.5771 5.1782 5.1782 5.3243 5.3243 5.5153 5.5153 5.7007 5.7007 5.7830 5.7830 5.9132 5.9132 6.1436 6.1436 6.2159 6.2159 6.5263 6.5263 6.7216 6.7216 10.5925 10.5925 11.3038 11.3038 14.5067 14.5067 14.6522 14.6522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8323 ev ! total energy = -286.36567010 Ry Harris-Foulkes estimate = -286.36567010 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.53151616 Ry hartree contribution = 89.17599467 Ry xc contribution = -112.04742864 Ry ewald contribution = -156.96255617 Ry smearing contrib. (-TS) = -0.00016379 Ry convergence has been achieved in 7 iterations Writing output data file CuAs.save init_run : 0.71s CPU 0.77s WALL ( 1 calls) electrons : 11.56s CPU 12.37s WALL ( 1 calls) Called by init_run: wfcinit : 0.48s CPU 0.50s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.64s CPU 9.90s WALL ( 8 calls) sum_band : 1.68s CPU 1.72s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.22s CPU 0.23s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 408 calls) cegterg : 9.40s CPU 9.50s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.42s WALL ( 192 calls) addusdens : 0.10s CPU 0.10s WALL ( 8 calls) Called by *egterg: h_psi : 6.26s CPU 6.36s WALL ( 708 calls) s_psi : 0.42s CPU 0.42s WALL ( 708 calls) g_psi : 0.01s CPU 0.01s WALL ( 492 calls) cdiaghg : 2.57s CPU 2.51s WALL ( 660 calls) cegterg:over : 0.21s CPU 0.22s WALL ( 492 calls) cegterg:upda : 0.12s CPU 0.15s WALL ( 492 calls) cegterg:last : 0.07s CPU 0.07s WALL ( 192 calls) cdiaghg:chol : 0.15s CPU 0.14s WALL ( 660 calls) cdiaghg:inve : 0.09s CPU 0.06s WALL ( 660 calls) cdiaghg:para : 0.14s CPU 0.15s WALL ( 1320 calls) Called by h_psi: h_psi:vloc : 5.56s CPU 5.68s WALL ( 708 calls) h_psi:vnl : 0.68s CPU 0.67s WALL ( 708 calls) add_vuspsi : 0.37s CPU 0.34s WALL ( 708 calls) General routines calbec : 0.39s CPU 0.42s WALL ( 900 calls) fft : 0.03s CPU 0.04s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 6.21s CPU 6.32s WALL ( 101536 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 2.33s CPU 2.43s WALL ( 101842 calls) PWSCF : 14.09s CPU 15.88s WALL This run was terminated on: 20:35:37 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=