Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:24: 6 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized 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 66 26 7 5048 1272 191 Max 67 27 8 5059 1313 202 Sum 2407 955 271 181907 46495 6981 bravais-lattice index = 14 lattice parameter (alat) = 8.7305 a.u. unit-cell volume = 1102.7152 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 8.730534 celldm(2)= 1.000000 celldm(3)= 1.913420 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 1.913420 ) 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 0.522624 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 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 PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Bi 15.00 208.98040 Bi( 1.00) Cu 11.00 63.54600 Cu( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( 0.9567100 ) 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 ) ( 0.9567100 ) 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 ) ( 0.9567100 ) 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 ) ( 0.9567100 ) 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 ) ( 0.9567100 ) 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 ) ( 0.9567100 ) 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 ) ( 0.9567100 ) 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 ) ( 0.9567100 ) 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 ) ( 0.9567100 ) 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 ) ( 0.9567100 ) 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 ) ( 0.9567100 ) 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 ) ( 0.9567100 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1742081), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1742081), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1742081), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1742081), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1742081), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1742081), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1742081), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1742081), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 181907 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 46495 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 342, 86) NL pseudopotentials 0.53 Mb ( 171, 204) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5059) G-vector shells 0.02 Mb ( 2488) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.80 Mb ( 342, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 71.98263, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 48.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.98E-05, avg # of iterations = 7.8 total cpu time spent up to now is 18.8 secs total energy = -695.68208708 Ry Harris-Foulkes estimate = -695.69300595 Ry estimated scf accuracy < 0.03728350 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-05, avg # of iterations = 2.0 total cpu time spent up to now is 23.2 secs total energy = -695.68356792 Ry Harris-Foulkes estimate = -695.68936640 Ry estimated scf accuracy < 0.01034583 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 4.2 total cpu time spent up to now is 28.5 secs total energy = -695.68194107 Ry Harris-Foulkes estimate = -695.69343488 Ry estimated scf accuracy < 0.03610138 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 3.0 total cpu time spent up to now is 32.9 secs total energy = -695.68799713 Ry Harris-Foulkes estimate = -695.68833406 Ry estimated scf accuracy < 0.00111116 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 3.2 total cpu time spent up to now is 37.4 secs total energy = -695.68819767 Ry Harris-Foulkes estimate = -695.68820918 Ry estimated scf accuracy < 0.00003974 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 2.8 total cpu time spent up to now is 42.0 secs total energy = -695.68820550 Ry Harris-Foulkes estimate = -695.68820633 Ry estimated scf accuracy < 0.00000262 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-09, avg # of iterations = 3.3 total cpu time spent up to now is 46.8 secs total energy = -695.68820629 Ry Harris-Foulkes estimate = -695.68820642 Ry estimated scf accuracy < 0.00000034 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-10, avg # of iterations = 2.2 total cpu time spent up to now is 51.0 secs total energy = -695.68820633 Ry Harris-Foulkes estimate = -695.68820633 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 4.1 total cpu time spent up to now is 56.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5845 PWs) bands (ev): -25.9208 -25.9208 -25.9171 -25.9171 -13.9357 -13.9357 -13.9349 -13.9349 -13.9026 -13.9026 -13.9025 -13.9025 -10.9842 -10.9842 -10.9796 -10.9796 -10.9440 -10.9440 -10.9415 -10.9415 -10.9327 -10.9327 -10.9314 -10.9314 -8.7458 -8.7458 -8.7105 -8.7105 -7.6666 -7.6666 -7.5750 -7.5750 -7.5597 -7.5597 -7.5447 -7.5447 -1.4361 -1.4361 -0.9504 -0.9504 5.5822 5.5822 6.2103 6.2103 6.3218 6.3218 6.3316 6.3316 6.4424 6.4424 6.8525 6.8525 7.0020 7.0020 7.0916 7.0916 7.1036 7.1036 7.1991 7.1991 7.3143 7.3143 8.5863 8.5863 9.0998 9.0998 9.7083 9.7083 9.9806 9.9806 10.2353 10.2353 10.3401 10.3401 10.8477 10.8477 10.9590 10.9590 11.8329 11.8329 11.8405 11.8405 12.5795 12.5795 12.5816 12.5816 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 0.3773 0.3773 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 k = 0.0000 0.0000 0.1742 ( 5796 PWs) bands (ev): -25.9199 -25.9199 -25.9180 -25.9180 -13.9355 -13.9355 -13.9351 -13.9351 -13.9026 -13.9026 -13.9025 -13.9025 -10.9831 -10.9831 -10.9808 -10.9808 -10.9434 -10.9434 -10.9421 -10.9421 -10.9323 -10.9323 -10.9317 -10.9317 -8.7365 -8.7365 -8.7188 -8.7188 -7.6451 -7.6451 -7.5993 -7.5993 -7.5559 -7.5559 -7.5484 -7.5484 -1.3219 -1.3219 -1.0800 -1.0800 5.8245 5.8245 6.1215 6.1215 6.3527 6.3527 6.4128 6.4128 6.4781 6.4781 6.7908 6.7908 7.0088 7.0088 7.0498 7.0498 7.1259 7.1259 7.1732 7.1732 7.3954 7.3954 7.9050 7.9050 9.2359 9.2359 9.5987 9.5987 9.8988 9.8988 10.3954 10.3954 10.4131 10.4131 10.4455 10.4455 11.8202 11.8202 12.0716 12.0716 12.0924 12.0924 12.7683 12.7683 12.8223 12.8223 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 0.0000 0.0000 0.0000 0.0000 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 ( 5845 PWs) bands (ev): -25.9201 -25.9201 -25.9165 -25.9165 -13.9353 -13.9353 -13.9349 -13.9349 -13.9026 -13.9026 -13.9021 -13.9021 -10.9829 -10.9829 -10.9795 -10.9795 -10.9440 -10.9440 -10.9433 -10.9433 -10.9313 -10.9313 -10.9310 -10.9310 -8.7469 -8.7469 -8.7164 -8.7164 -7.6638 -7.6638 -7.5813 -7.5813 -7.5696 -7.5696 -7.5553 -7.5553 -1.3074 -1.3074 -0.9067 -0.9067 5.6595 5.6595 6.0451 6.0451 6.2854 6.2854 6.3914 6.3914 6.4548 6.4548 6.8617 6.8617 7.0243 7.0243 7.0729 7.0729 7.1112 7.1112 7.2296 7.2296 7.3171 7.3171 8.2340 8.2340 8.3714 8.3714 8.9659 8.9659 9.2507 9.2507 9.8294 9.8294 10.9003 10.9003 10.9958 10.9958 11.7636 11.7636 11.8679 11.8679 12.6233 12.6233 12.7879 12.7879 13.0682 13.0682 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 0.0000 0.0000 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 0.1742 ( 5830 PWs) bands (ev): -25.9192 -25.9192 -25.9174 -25.9174 -13.9352 -13.9352 -13.9350 -13.9350 -13.9025 -13.9025 -13.9022 -13.9022 -10.9821 -10.9821 -10.9804 -10.9804 -10.9437 -10.9437 -10.9434 -10.9434 -10.9313 -10.9313 -10.9312 -10.9312 -8.7387 -8.7387 -8.7235 -8.7235 -7.6435 -7.6435 -7.6011 -7.6011 -7.5681 -7.5681 -7.5597 -7.5597 -1.2116 -1.2116 -1.0117 -1.0117 5.7774 5.7774 5.9672 5.9672 6.3350 6.3350 6.4044 6.4044 6.5535 6.5535 6.7885 6.7885 7.0325 7.0325 7.0453 7.0453 7.1475 7.1475 7.1985 7.1985 7.4530 7.4530 7.9210 7.9210 8.4303 8.4303 8.7460 8.7460 9.3486 9.3486 9.6007 9.6007 11.1560 11.1560 11.4147 11.4147 11.7278 11.7278 11.9570 11.9570 12.4463 12.4463 12.6470 12.6470 12.8957 12.8957 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 0.0000 0.0000 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 0.3299-0.0000 ( 5822 PWs) bands (ev): -25.9185 -25.9185 -25.9151 -25.9151 -13.9350 -13.9350 -13.9343 -13.9343 -13.9026 -13.9026 -13.9012 -13.9012 -10.9807 -10.9807 -10.9790 -10.9790 -10.9480 -10.9480 -10.9425 -10.9425 -10.9310 -10.9310 -10.9281 -10.9281 -8.7497 -8.7497 -8.7300 -8.7300 -7.6588 -7.6588 -7.6148 -7.6148 -7.5766 -7.5766 -7.5709 -7.5709 -0.9957 -0.9957 -0.7927 -0.7927 5.4040 5.4040 5.6235 5.6235 6.3303 6.3303 6.5309 6.5309 6.6015 6.6015 6.8381 6.8381 7.0330 7.0330 7.0483 7.0483 7.1488 7.1488 7.2594 7.2594 7.4017 7.4017 7.5403 7.5403 7.6102 7.6102 8.4129 8.4129 8.8110 8.8110 9.2089 9.2089 10.5823 10.5823 11.0161 11.0161 11.3920 11.3920 12.6439 12.6439 13.3563 13.3563 13.5179 13.5179 13.7169 13.7169 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 0.0000 0.0000 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 0.3299 0.1742 ( 5814 PWs) bands (ev): -25.9177 -25.9177 -25.9160 -25.9160 -13.9348 -13.9348 -13.9345 -13.9345 -13.9023 -13.9023 -13.9016 -13.9016 -10.9803 -10.9803 -10.9795 -10.9795 -10.9465 -10.9465 -10.9438 -10.9438 -10.9303 -10.9303 -10.9289 -10.9289 -8.7443 -8.7443 -8.7344 -8.7344 -7.6427 -7.6427 -7.6173 -7.6173 -7.5824 -7.5824 -7.5808 -7.5808 -0.9448 -0.9448 -0.8433 -0.8433 5.4195 5.4195 5.5141 5.5141 6.4244 6.4244 6.5109 6.5109 6.6589 6.6589 6.7700 6.7700 7.0440 7.0440 7.0531 7.0531 7.1806 7.1806 7.2301 7.2301 7.4486 7.4486 7.5173 7.5173 7.8526 7.8526 8.3330 8.3330 8.8184 8.8184 9.0158 9.0158 10.7460 10.7460 10.8503 10.8503 11.5244 11.5244 12.2247 12.2247 13.1142 13.1142 13.2225 13.2225 13.3191 13.3191 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 0.0000 0.0000 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 0.4949-0.0000 ( 5770 PWs) bands (ev): -25.9173 -25.9173 -25.9140 -25.9140 -13.9350 -13.9350 -13.9337 -13.9337 -13.9027 -13.9027 -13.9006 -13.9006 -10.9809 -10.9809 -10.9772 -10.9772 -10.9510 -10.9510 -10.9414 -10.9414 -10.9310 -10.9310 -10.9258 -10.9258 -8.7528 -8.7528 -8.7412 -8.7412 -7.6580 -7.6580 -7.6417 -7.6417 -7.5894 -7.5894 -7.5702 -7.5702 -0.7627 -0.7627 -0.6326 -0.6326 4.7721 4.7721 5.3692 5.3692 6.4944 6.4944 6.6720 6.6720 6.7312 6.7312 6.7880 6.7880 7.0200 7.0200 7.0402 7.0402 7.1365 7.1365 7.1746 7.1746 7.2181 7.2181 7.2399 7.2399 7.9177 7.9177 8.0449 8.0449 8.5605 8.5605 8.8827 8.8827 10.2320 10.2320 10.4817 10.4817 11.8148 11.8148 13.0922 13.0922 13.2767 13.2767 13.6617 13.6617 13.9511 13.9511 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 0.4365 0.4365 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 0.4949 0.1742 ( 5813 PWs) bands (ev): -25.9164 -25.9164 -25.9148 -25.9148 -13.9347 -13.9347 -13.9340 -13.9340 -13.9021 -13.9021 -13.9011 -13.9011 -10.9800 -10.9800 -10.9781 -10.9781 -10.9487 -10.9487 -10.9439 -10.9439 -10.9295 -10.9295 -10.9270 -10.9270 -8.7494 -8.7494 -8.7436 -8.7436 -7.6474 -7.6474 -7.6390 -7.6390 -7.5922 -7.5922 -7.5826 -7.5826 -0.7296 -0.7296 -0.6645 -0.6645 4.8860 4.8860 5.1716 5.1716 6.5538 6.5538 6.6318 6.6318 6.7445 6.7445 6.7670 6.7670 7.0358 7.0358 7.0437 7.0437 7.1443 7.1443 7.1622 7.1622 7.2289 7.2289 7.2380 7.2380 8.0049 8.0049 8.0996 8.0996 8.6847 8.6847 8.9362 8.9362 10.3411 10.3411 10.4101 10.4101 11.4376 11.4376 11.6766 11.6766 13.7796 13.7796 13.9376 13.9376 14.1399 14.1400 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 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 k = 0.1429 0.2474-0.0000 ( 5821 PWs) bands (ev): -25.9190 -25.9190 -25.9155 -25.9155 -13.9349 -13.9349 -13.9347 -13.9347 -13.9026 -13.9026 -13.9015 -13.9015 -10.9810 -10.9810 -10.9794 -10.9794 -10.9465 -10.9465 -10.9433 -10.9433 -10.9308 -10.9308 -10.9291 -10.9291 -8.7488 -8.7488 -8.7261 -8.7261 -7.6594 -7.6594 -7.6035 -7.6035 -7.5733 -7.5733 -7.5711 -7.5711 -1.0846 -1.0846 -0.8287 -0.8287 5.6041 5.6041 5.7246 5.7246 6.2907 6.2907 6.4785 6.4785 6.5501 6.5501 6.8538 6.8538 7.0126 7.0126 7.0710 7.0710 7.1352 7.1352 7.2582 7.2582 7.4179 7.4179 7.6518 7.6518 7.7670 7.7670 8.4553 8.4553 8.7404 8.7404 9.2327 9.2327 11.1078 11.1078 11.2476 11.2476 11.6897 11.6897 12.2227 12.2227 13.1454 13.1454 13.2138 13.2138 13.3786 13.3786 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 0.0000 0.0000 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 = 0.1429 0.2474 0.1742 ( 5822 PWs) bands (ev): -25.9181 -25.9181 -25.9164 -25.9164 -13.9349 -13.9349 -13.9347 -13.9347 -13.9023 -13.9023 -13.9018 -13.9018 -10.9807 -10.9807 -10.9798 -10.9798 -10.9457 -10.9457 -10.9439 -10.9439 -10.9305 -10.9305 -10.9296 -10.9296 -8.7426 -8.7426 -8.7313 -8.7313 -7.6418 -7.6418 -7.6092 -7.6092 -7.5820 -7.5820 -7.5766 -7.5766 -1.0214 -1.0214 -0.8935 -0.8935 5.5764 5.5764 5.6804 5.6804 6.3689 6.3689 6.4539 6.4539 6.6390 6.6390 6.7798 6.7798 7.0287 7.0287 7.0605 7.0605 7.1729 7.1729 7.2255 7.2255 7.5694 7.5694 7.6854 7.6854 7.8201 7.8201 8.3202 8.3202 8.7364 8.7364 9.0455 9.0455 11.0824 11.0824 11.5949 11.5949 11.8361 11.8361 11.9524 11.9524 12.5408 12.5408 12.6447 12.6447 13.6041 13.6041 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 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 5793 PWs) bands (ev): -25.9176 -25.9176 -25.9142 -25.9142 -13.9348 -13.9348 -13.9340 -13.9340 -13.9025 -13.9025 -13.9009 -13.9009 -10.9802 -10.9802 -10.9778 -10.9778 -10.9495 -10.9495 -10.9430 -10.9430 -10.9304 -10.9304 -10.9269 -10.9269 -8.7517 -8.7517 -8.7385 -8.7385 -7.6550 -7.6550 -7.6319 -7.6319 -7.5900 -7.5900 -7.5749 -7.5749 -0.7892 -0.7892 -0.7028 -0.7028 5.0788 5.0788 5.4604 5.4604 6.3977 6.3977 6.6055 6.6055 6.6976 6.6976 6.7985 6.7985 6.9820 6.9820 7.0883 7.0883 7.1531 7.1531 7.2218 7.2218 7.2472 7.2472 7.2754 7.2754 7.7224 7.7224 7.9968 7.9968 8.1498 8.1498 8.9302 8.9302 10.7710 10.7710 11.2205 11.2205 12.0287 12.0287 12.5902 12.5902 12.9486 12.9486 13.5482 13.5482 13.7759 13.7759 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 0.0000 0.0000 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 = 0.1429 0.4124 0.1742 ( 5807 PWs) bands (ev): -25.9167 -25.9167 -25.9151 -25.9151 -13.9347 -13.9347 -13.9341 -13.9341 -13.9021 -13.9021 -13.9013 -13.9013 -10.9799 -10.9799 -10.9781 -10.9781 -10.9482 -10.9482 -10.9444 -10.9444 -10.9294 -10.9294 -10.9277 -10.9277 -8.7481 -8.7481 -8.7411 -8.7411 -7.6418 -7.6418 -7.6290 -7.6290 -7.5948 -7.5948 -7.5882 -7.5882 -0.7665 -0.7665 -0.7232 -0.7232 5.1154 5.1154 5.3663 5.3663 6.4446 6.4446 6.5596 6.5596 6.7245 6.7245 6.7737 6.7737 6.9981 6.9981 7.0825 7.0825 7.1756 7.1756 7.2114 7.2114 7.2484 7.2484 7.2680 7.2680 7.7678 7.7678 7.9948 7.9948 8.3972 8.3972 8.8690 8.8690 10.5716 10.5716 11.0261 11.0261 12.0366 12.0366 12.2325 12.2325 13.0889 13.0889 13.4294 13.4294 14.0565 14.0567 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 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 5802 PWs) bands (ev): -25.9169 -25.9169 -25.9137 -25.9137 -13.9348 -13.9348 -13.9336 -13.9336 -13.9024 -13.9024 -13.9007 -13.9007 -10.9803 -10.9803 -10.9766 -10.9766 -10.9508 -10.9508 -10.9428 -10.9428 -10.9302 -10.9302 -10.9259 -10.9259 -8.7532 -8.7532 -8.7440 -8.7440 -7.6541 -7.6541 -7.6441 -7.6441 -7.5970 -7.5970 -7.5756 -7.5756 -0.6950 -0.6950 -0.5877 -0.5877 4.7909 4.7909 5.3207 5.3207 6.4789 6.4789 6.6231 6.6231 6.7714 6.7714 6.8023 6.8023 6.9595 6.9595 7.0432 7.0432 7.0889 7.0889 7.1521 7.1521 7.2090 7.2090 7.2324 7.2324 7.5779 7.5779 7.7725 7.7725 8.4885 8.4885 8.6676 8.6676 10.5693 10.5693 11.1280 11.1280 12.2387 12.2387 12.4124 12.4124 13.5481 13.5482 13.6591 13.6591 13.7405 13.7406 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 0.0000 0.0000 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 = 0.1429 0.5774 0.1742 ( 5789 PWs) bands (ev): -25.9161 -25.9161 -25.9145 -25.9145 -13.9346 -13.9346 -13.9339 -13.9339 -13.9020 -13.9020 -13.9011 -13.9011 -10.9798 -10.9798 -10.9772 -10.9772 -10.9493 -10.9493 -10.9445 -10.9445 -10.9290 -10.9290 -10.9268 -10.9268 -8.7508 -8.7508 -8.7454 -8.7454 -7.6439 -7.6439 -7.6391 -7.6391 -7.6005 -7.6005 -7.5891 -7.5891 -0.6680 -0.6680 -0.6141 -0.6141 4.8758 4.8758 5.2037 5.2037 6.4911 6.4911 6.6047 6.6047 6.7606 6.7606 6.8042 6.8042 6.9528 6.9528 7.0685 7.0685 7.0913 7.0913 7.1319 7.1319 7.2142 7.2142 7.2352 7.2352 7.5753 7.5753 7.7523 7.7523 8.6803 8.6803 8.8492 8.8492 10.3873 10.3873 10.7569 10.7569 12.0505 12.0505 12.1820 12.1820 13.5068 13.5068 13.9063 13.9063 14.0484 14.0484 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 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 5807 PWs) bands (ev): -25.9168 -25.9168 -25.9135 -25.9135 -13.9345 -13.9345 -13.9338 -13.9338 -13.9020 -13.9020 -13.9011 -13.9011 -10.9796 -10.9796 -10.9764 -10.9764 -10.9495 -10.9495 -10.9451 -10.9451 -10.9289 -10.9289 -10.9269 -10.9269 -8.7529 -8.7529 -8.7452 -8.7452 -7.6482 -7.6482 -7.6420 -7.6420 -7.6046 -7.6046 -7.5819 -7.5819 -0.6269 -0.6269 -0.6096 -0.6096 4.9543 4.9543 5.4302 5.4302 6.0941 6.0941 6.6551 6.6551 6.7568 6.7568 6.8399 6.8399 6.9317 6.9317 6.9979 6.9979 7.1144 7.1144 7.1641 7.1641 7.1864 7.1864 7.2424 7.2424 7.3298 7.3298 7.5140 7.5140 8.4211 8.4211 8.7505 8.7505 10.9455 10.9455 11.6280 11.6280 12.2189 12.2189 12.5564 12.5564 13.1473 13.1473 13.1700 13.1700 13.8860 13.8860 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 0.0000 0.0000 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 = 0.2857 0.4949 0.1742 ( 5806 PWs) bands (ev): -25.9160 -25.9160 -25.9143 -25.9143 -13.9345 -13.9345 -13.9338 -13.9338 -13.9018 -13.9018 -13.9012 -13.9012 -10.9797 -10.9797 -10.9765 -10.9765 -10.9497 -10.9497 -10.9451 -10.9451 -10.9284 -10.9284 -10.9271 -10.9271 -8.7514 -8.7514 -8.7458 -8.7458 -7.6360 -7.6360 -7.6337 -7.6337 -7.6113 -7.6113 -7.5974 -7.5974 -0.6232 -0.6232 -0.6123 -0.6123 4.9601 4.9601 5.4332 5.4332 6.1453 6.1453 6.6170 6.6170 6.7516 6.7516 6.8368 6.8368 6.9098 6.9098 7.0261 7.0261 7.1004 7.1004 7.1343 7.1343 7.1836 7.1836 7.2354 7.2354 7.3446 7.3446 7.4296 7.4296 8.6523 8.6523 8.8712 8.8712 10.5754 10.5754 10.8623 10.8623 12.7420 12.7420 13.2956 13.2956 13.4059 13.4059 13.5114 13.5114 13.9249 13.9249 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 0.0000 0.0000 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 10.2285 ev ! total energy = -695.68820633 Ry Harris-Foulkes estimate = -695.68820633 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -258.66477843 Ry hartree contribution = 183.92356663 Ry xc contribution = -190.70015899 Ry ewald contribution = -430.24677016 Ry smearing contrib. (-TS) = -0.00006538 Ry convergence has been achieved in 9 iterations Writing output data file SrCuBi.save init_run : 1.83s CPU 2.04s WALL ( 1 calls) electrons : 48.08s CPU 51.08s WALL ( 1 calls) Called by init_run: wfcinit : 1.23s CPU 1.25s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 39.24s CPU 39.77s WALL ( 10 calls) sum_band : 6.87s CPU 8.13s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.09s WALL ( 10 calls) newd : 1.94s CPU 3.26s WALL ( 10 calls) mix_rho : 0.06s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.12s WALL ( 336 calls) cegterg : 37.62s CPU 38.07s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.11s WALL ( 160 calls) addusdens : 1.38s CPU 2.56s WALL ( 10 calls) Called by *egterg: h_psi : 21.93s CPU 22.31s WALL ( 801 calls) s_psi : 1.83s CPU 1.78s WALL ( 801 calls) g_psi : 0.08s CPU 0.05s WALL ( 625 calls) cdiaghg : 10.53s CPU 10.68s WALL ( 769 calls) cegterg:over : 1.55s CPU 1.53s WALL ( 625 calls) cegterg:upda : 1.25s CPU 1.29s WALL ( 625 calls) cegterg:last : 0.40s CPU 0.40s WALL ( 160 calls) cdiaghg:chol : 0.60s CPU 0.64s WALL ( 769 calls) cdiaghg:inve : 0.41s CPU 0.45s WALL ( 769 calls) cdiaghg:para : 0.85s CPU 0.83s WALL ( 1538 calls) Called by h_psi: h_psi:vloc : 18.25s CPU 18.47s WALL ( 801 calls) h_psi:vnl : 3.62s CPU 3.75s WALL ( 801 calls) add_vuspsi : 1.92s CPU 2.07s WALL ( 801 calls) General routines calbec : 2.27s CPU 2.26s WALL ( 961 calls) fft : 0.26s CPU 0.25s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 19.52s CPU 19.68s WALL ( 183436 calls) interpolate : 0.08s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 6.33s CPU 6.12s WALL ( 183820 calls) PWSCF : 54.03s CPU 58.58s WALL This run was terminated on: 14:25: 5 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=