Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:55:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 36 25 7 2102 1217 185 Max 38 26 8 2106 1246 196 Sum 1333 925 253 75757 44351 6711 bravais-lattice index = 14 lattice parameter (alat) = 8.5416 a.u. unit-cell volume = 1051.9132 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 263.0000 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)= 8.541561 celldm(2)= 1.000000 celldm(3)= 1.949115 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 1.949115 ) 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 0.513053 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 Sb 5.00 121.76000 Sb( 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 ) ( 0.9745575 ) 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 ) ( 0.9745575 ) 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 ) ( 0.9745575 ) 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 ) ( 0.9745575 ) 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 ) ( 0.9745575 ) 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 ) ( 0.9745575 ) 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 ) ( 0.9745575 ) 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 ) ( 0.9745575 ) 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 ) ( 0.9745575 ) 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 ) ( 0.9745575 ) 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 ) ( 0.9745575 ) 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 ) ( 0.9745575 ) 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 0.1710178), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1710178), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1710178), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1710178), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1710178), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1710178), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1710178), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1710178), 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: 75757 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 44351 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 320, 62) NL pseudopotentials 0.50 Mb ( 160, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2104) G-vector shells 0.01 Mb ( 1039) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 320, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 51.98317, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 49.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 6.2 total cpu time spent up to now is 11.1 secs total energy = -425.99531027 Ry Harris-Foulkes estimate = -426.02646976 Ry estimated scf accuracy < 0.06747268 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 3.0 total cpu time spent up to now is 13.7 secs total energy = -425.97746758 Ry Harris-Foulkes estimate = -426.05164304 Ry estimated scf accuracy < 0.18466202 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 3.0 total cpu time spent up to now is 16.3 secs total energy = -426.01362795 Ry Harris-Foulkes estimate = -426.02083409 Ry estimated scf accuracy < 0.02257427 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-05, avg # of iterations = 2.0 total cpu time spent up to now is 18.7 secs total energy = -426.01776582 Ry Harris-Foulkes estimate = -426.01793433 Ry estimated scf accuracy < 0.00082365 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 7.1 total cpu time spent up to now is 22.2 secs total energy = -426.01788730 Ry Harris-Foulkes estimate = -426.01789148 Ry estimated scf accuracy < 0.00001784 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-08, avg # of iterations = 3.5 total cpu time spent up to now is 25.0 secs total energy = -426.01789363 Ry Harris-Foulkes estimate = -426.01789356 Ry estimated scf accuracy < 0.00000047 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 3.5 total cpu time spent up to now is 27.8 secs total energy = -426.01789377 Ry Harris-Foulkes estimate = -426.01789377 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-11, avg # of iterations = 3.3 total cpu time spent up to now is 30.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5501 PWs) bands (ev): -27.3097 -27.3097 -27.3058 -27.3058 -10.1433 -10.1433 -10.1067 -10.1067 -9.0620 -9.0620 -8.9701 -8.9701 -8.9554 -8.9554 -8.9431 -8.9431 -1.9149 -1.9149 -1.2872 -1.2872 4.1894 4.1894 4.5325 4.5325 4.5950 4.5950 4.6692 4.6692 4.7267 4.7267 5.1815 5.1815 5.3502 5.3502 5.4295 5.4295 5.4436 5.4436 5.5442 5.5442 5.6650 5.6650 7.1807 7.1807 7.7873 7.7873 7.9438 7.9438 8.5906 8.5906 8.8530 8.8530 9.2395 9.2395 9.3875 9.3875 9.5339 9.5339 10.2162 10.2162 10.2292 10.2292 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 0.9946 0.9946 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 0.1710 ( 5544 PWs) bands (ev): -27.3087 -27.3087 -27.3068 -27.3068 -10.1336 -10.1336 -10.1153 -10.1153 -9.0404 -9.0404 -8.9945 -8.9945 -8.9524 -8.9524 -8.9462 -8.9462 -1.7727 -1.7727 -1.4611 -1.4611 4.5080 4.5080 4.5666 4.5666 4.6350 4.6350 4.6804 4.6804 4.6952 4.6952 5.1093 5.1093 5.3572 5.3572 5.3947 5.3947 5.4668 5.4668 5.5171 5.5171 5.7544 5.7544 6.3697 6.3697 7.9295 7.9295 8.1060 8.1060 8.2962 8.2962 8.5295 8.5295 9.4503 9.4503 9.5276 9.5276 10.2946 10.2946 10.4709 10.4709 10.4909 10.4909 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 0.9999 0.9999 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 ( 5532 PWs) bands (ev): -27.3087 -27.3087 -27.3049 -27.3049 -10.1466 -10.1466 -10.1140 -10.1140 -9.0608 -9.0608 -8.9787 -8.9787 -8.9661 -8.9661 -8.9562 -8.9562 -1.7506 -1.7506 -1.2219 -1.2219 4.3294 4.3294 4.4850 4.4850 4.5322 4.5322 4.6382 4.6382 4.7567 4.7567 5.1909 5.1909 5.3710 5.3710 5.4063 5.4063 5.4492 5.4492 5.5767 5.5767 5.6693 5.6693 6.8467 6.8467 7.0940 7.0940 7.3198 7.3198 7.6779 7.6779 8.0080 8.0080 9.3193 9.3193 9.8364 9.8364 10.3199 10.3199 10.6239 10.6239 11.1175 11.1178 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 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 0.1710 ( 5546 PWs) bands (ev): -27.3078 -27.3078 -27.3058 -27.3058 -10.1379 -10.1379 -10.1216 -10.1216 -9.0405 -9.0405 -8.9978 -8.9978 -8.9664 -8.9664 -8.9598 -8.9598 -1.6282 -1.6282 -1.3652 -1.3652 4.3846 4.3846 4.4855 4.4855 4.6314 4.6314 4.7127 4.7127 4.7897 4.7897 5.1049 5.1049 5.3773 5.3773 5.3852 5.3852 5.4872 5.4872 5.5430 5.5430 5.8224 5.8224 6.4467 6.4467 6.9730 6.9730 7.2360 7.2360 7.7530 7.7530 7.9144 7.9144 9.6886 9.6886 10.1283 10.1283 10.3435 10.3435 10.6842 10.6842 10.8983 10.8984 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 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 ( 5524 PWs) bands (ev): -27.3065 -27.3065 -27.3028 -27.3028 -10.1547 -10.1547 -10.1309 -10.1309 -9.0603 -9.0603 -9.0175 -9.0175 -8.9823 -8.9823 -8.9688 -8.9688 -1.3329 -1.3329 -1.0497 -1.0497 3.9514 3.9514 4.1772 4.1772 4.6777 4.6777 4.8124 4.8124 4.9100 4.9100 5.1557 5.1557 5.3671 5.3671 5.3896 5.3896 5.4865 5.4865 5.6060 5.6060 5.8142 5.8142 5.9258 5.9258 6.0536 6.0536 6.9827 6.9827 7.1935 7.1935 7.2946 7.2946 9.0375 9.0375 9.4268 9.4268 10.1692 10.1692 11.1365 11.1365 11.7950 11.7950 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 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 0.1710 ( 5547 PWs) bands (ev): -27.3056 -27.3056 -27.3037 -27.3037 -10.1483 -10.1483 -10.1364 -10.1364 -9.0443 -9.0443 -9.0202 -9.0202 -8.9854 -8.9854 -8.9811 -8.9811 -1.2628 -1.2628 -1.1213 -1.1213 3.9594 3.9594 4.0450 4.0450 4.8069 4.8069 4.8598 4.8598 4.9193 4.9193 5.0730 5.0730 5.3807 5.3807 5.3925 5.3925 5.5203 5.5203 5.5755 5.5755 5.8677 5.8677 5.9500 5.9500 6.2433 6.2433 6.8564 6.8564 7.1314 7.1314 7.2143 7.2143 9.1505 9.1505 9.2707 9.2707 10.2543 10.2543 10.8397 10.8397 11.6139 11.6143 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 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 ( 5552 PWs) bands (ev): -27.3048 -27.3048 -27.3011 -27.3011 -10.1620 -10.1620 -10.1450 -10.1450 -9.0644 -9.0644 -9.0481 -9.0481 -8.9975 -8.9975 -8.9695 -8.9695 -0.9770 -0.9770 -0.8161 -0.8161 3.2320 3.2320 3.8804 3.8804 4.8428 4.8428 5.0162 5.0162 5.0542 5.0542 5.0823 5.0823 5.3636 5.3636 5.3790 5.3790 5.4525 5.4525 5.5117 5.5117 5.5623 5.5623 5.5895 5.5895 6.4192 6.4192 6.5391 6.5391 6.8757 6.8757 7.0732 7.0732 8.6917 8.6917 8.7861 8.7861 10.5312 10.5312 11.5495 11.5495 11.8623 11.8624 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 0.0994 0.0994 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1710 ( 5545 PWs) bands (ev): -27.3039 -27.3039 -27.3020 -27.3020 -10.1573 -10.1573 -10.1488 -10.1488 -9.0545 -9.0545 -9.0465 -9.0465 -8.9973 -8.9973 -8.9830 -8.9830 -0.9357 -0.9357 -0.8553 -0.8553 3.3533 3.3533 3.6607 3.6607 4.9210 4.9210 5.0095 5.0095 5.0405 5.0405 5.0499 5.0499 5.3762 5.3762 5.3829 5.3829 5.4645 5.4645 5.4931 5.4931 5.5744 5.5744 5.5857 5.5857 6.5178 6.5178 6.6863 6.6863 6.8621 6.8621 7.1145 7.1145 8.7084 8.7084 8.8071 8.8071 10.1139 10.1139 10.2683 10.2683 12.2721 12.2721 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 0.0312 0.0312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5517 PWs) bands (ev): -27.3071 -27.3071 -27.3034 -27.3034 -10.1523 -10.1523 -10.1261 -10.1261 -9.0594 -9.0594 -9.0048 -9.0048 -8.9764 -8.9764 -8.9703 -8.9703 -1.4567 -1.4567 -1.1030 -1.1030 4.1922 4.1922 4.2682 4.2682 4.6038 4.6038 4.7579 4.7579 4.8477 4.8477 5.1760 5.1760 5.3502 5.3502 5.4070 5.4070 5.4725 5.4725 5.6048 5.6048 5.7933 5.7933 6.1103 6.1103 6.3005 6.3005 7.0257 7.0257 7.1050 7.1050 7.2979 7.2979 9.5629 9.5629 9.6817 9.6817 10.5343 10.5343 10.7726 10.7726 11.5460 11.5460 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 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 0.1710 ( 5543 PWs) bands (ev): -27.3062 -27.3062 -27.3043 -27.3043 -10.1453 -10.1453 -10.1321 -10.1321 -9.0416 -9.0416 -9.0101 -9.0101 -8.9815 -8.9815 -8.9800 -8.9800 -1.3712 -1.3712 -1.1946 -1.1946 4.1569 4.1569 4.1913 4.1913 4.7322 4.7322 4.7863 4.7863 4.9059 4.9059 5.0887 5.0887 5.3665 5.3665 5.3989 5.3989 5.5125 5.5125 5.5711 5.5711 6.0145 6.0145 6.1984 6.1984 6.2129 6.2129 6.7613 6.7613 7.1298 7.1298 7.2204 7.2204 9.4901 9.4901 10.1147 10.1147 10.1998 10.1998 10.8051 10.8051 11.0115 11.0115 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 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 ( 5550 PWs) bands (ev): -27.3052 -27.3052 -27.3015 -27.3015 -10.1601 -10.1601 -10.1414 -10.1414 -9.0593 -9.0593 -9.0373 -9.0373 -8.9987 -8.9987 -8.9742 -8.9742 -1.0342 -1.0342 -0.9117 -0.9117 3.6107 3.6107 3.9364 3.9364 4.8230 4.8230 4.9183 4.9183 5.0197 5.0197 5.0891 5.0891 5.3241 5.3241 5.4208 5.4208 5.4805 5.4805 5.5697 5.5697 5.5959 5.5959 5.6432 5.6432 6.2582 6.2582 6.3761 6.3761 6.4495 6.4495 7.1631 7.1631 9.1377 9.1377 9.6697 9.6697 10.7583 10.7583 10.8962 10.8962 11.4494 11.4494 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 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 0.1710 ( 5539 PWs) bands (ev): -27.3043 -27.3043 -27.3024 -27.3024 -10.1550 -10.1550 -10.1456 -10.1456 -9.0466 -9.0466 -9.0353 -9.0353 -9.0008 -9.0008 -8.9887 -8.9887 -1.0018 -1.0018 -0.9404 -0.9404 3.6622 3.6622 3.8249 3.8249 4.8596 4.8596 4.9093 4.9093 5.0297 5.0297 5.0591 5.0591 5.3376 5.3376 5.4159 5.4159 5.5082 5.5082 5.5573 5.5573 5.5963 5.5963 5.6300 5.6300 6.3189 6.3189 6.3591 6.3591 6.6744 6.6744 7.1022 7.1022 8.9595 8.9595 9.3974 9.3974 10.6050 10.6050 10.9049 10.9049 11.7366 11.7366 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 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 ( 5546 PWs) bands (ev): -27.3043 -27.3043 -27.3006 -27.3006 -10.1638 -10.1638 -10.1483 -10.1483 -9.0609 -9.0609 -9.0512 -9.0512 -9.0069 -9.0069 -8.9757 -8.9757 -0.8769 -0.8769 -0.7406 -0.7406 3.2540 3.2540 3.7717 3.7717 4.9026 4.9026 4.9985 4.9985 5.0413 5.0413 5.1173 5.1173 5.2987 5.2987 5.3524 5.3524 5.4103 5.4103 5.4860 5.4860 5.5515 5.5515 5.5779 5.5779 6.0967 6.0967 6.1014 6.1014 6.8430 6.8430 6.9624 6.9624 8.8674 8.8674 9.5614 9.5614 10.6194 10.6194 11.0277 11.0277 12.2541 12.2541 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 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 0.1710 ( 5543 PWs) bands (ev): -27.3034 -27.3034 -27.3015 -27.3015 -10.1595 -10.1595 -10.1517 -10.1517 -9.0516 -9.0516 -9.0475 -9.0475 -9.0071 -9.0071 -8.9903 -8.9903 -0.8425 -0.8425 -0.7741 -0.7741 3.3661 3.3661 3.6278 3.6278 4.9136 4.9136 4.9714 4.9714 5.0591 5.0591 5.1047 5.1047 5.2895 5.2895 5.3772 5.3772 5.4128 5.4128 5.4616 5.4616 5.5570 5.5570 5.5804 5.5804 6.0840 6.0840 6.0888 6.0888 7.0114 7.0114 7.1203 7.1203 8.7414 8.7414 9.1227 9.1227 10.6849 10.6849 10.7829 10.7830 12.1464 12.1464 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5531 PWs) bands (ev): -27.3041 -27.3041 -27.3004 -27.3004 -10.1644 -10.1644 -10.1494 -10.1494 -9.0534 -9.0534 -9.0492 -9.0492 -9.0173 -9.0173 -8.9827 -8.9827 -0.7834 -0.7834 -0.7646 -0.7646 3.5409 3.5409 3.7015 3.7015 4.6662 4.6662 4.9586 4.9586 5.0254 5.0254 5.1708 5.1708 5.2680 5.2680 5.3196 5.3196 5.4245 5.4245 5.4998 5.4998 5.5340 5.5340 5.5857 5.5857 5.7048 5.7048 5.8706 5.8706 6.7985 6.7985 7.0826 7.0826 9.2708 9.2708 9.9487 9.9487 10.7333 10.7333 10.9313 10.9313 11.6844 11.6844 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 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 0.1710 ( 5537 PWs) bands (ev): -27.3032 -27.3032 -27.3013 -27.3013 -10.1602 -10.1602 -10.1526 -10.1526 -9.0438 -9.0438 -9.0408 -9.0408 -9.0204 -9.0204 -8.9993 -8.9993 -0.7791 -0.7791 -0.7670 -0.7670 3.5561 3.5561 3.6970 3.6970 4.7777 4.7777 4.9265 4.9265 5.0186 5.0186 5.1325 5.1325 5.2238 5.2238 5.3446 5.3446 5.4089 5.4089 5.4589 5.4589 5.5274 5.5274 5.5805 5.5805 5.7063 5.7063 5.8062 5.8062 7.0124 7.0124 7.1823 7.1823 8.9450 8.9450 9.2183 9.2183 11.2790 11.2790 11.8219 11.8219 12.0178 12.0178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6617 ev ! total energy = -426.01789378 Ry Harris-Foulkes estimate = -426.01789378 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -151.77988516 Ry hartree contribution = 116.63648258 Ry xc contribution = -150.67774061 Ry ewald contribution = -240.19669772 Ry smearing contrib. (-TS) = -0.00005288 Ry convergence has been achieved in 8 iterations Writing output data file SrCuSb.save init_run : 1.16s CPU 1.25s WALL ( 1 calls) electrons : 25.71s CPU 26.35s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 0.81s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 20.91s CPU 21.44s WALL ( 9 calls) sum_band : 3.76s CPU 3.80s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.04s WALL ( 9 calls) newd : 1.05s CPU 1.09s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.08s WALL ( 304 calls) cegterg : 19.51s CPU 19.82s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.93s WALL ( 144 calls) addusdens : 0.75s CPU 0.76s WALL ( 9 calls) Called by *egterg: h_psi : 11.17s CPU 11.30s WALL ( 757 calls) s_psi : 1.04s CPU 1.14s WALL ( 757 calls) g_psi : 0.03s CPU 0.03s WALL ( 597 calls) cdiaghg : 5.84s CPU 5.84s WALL ( 725 calls) cegterg:over : 0.74s CPU 0.75s WALL ( 597 calls) cegterg:upda : 0.63s CPU 0.67s WALL ( 597 calls) cegterg:last : 0.18s CPU 0.19s WALL ( 144 calls) cdiaghg:chol : 0.39s CPU 0.34s WALL ( 725 calls) cdiaghg:inve : 0.19s CPU 0.23s WALL ( 725 calls) cdiaghg:para : 0.33s CPU 0.37s WALL ( 1450 calls) Called by h_psi: h_psi:vloc : 8.67s CPU 8.87s WALL ( 757 calls) h_psi:vnl : 2.46s CPU 2.39s WALL ( 757 calls) add_vuspsi : 1.45s CPU 1.30s WALL ( 757 calls) General routines calbec : 1.35s CPU 1.43s WALL ( 901 calls) fft : 0.09s CPU 0.09s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 9.45s CPU 9.69s WALL ( 121992 calls) interpolate : 0.05s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 3.70s CPU 3.79s WALL ( 122337 calls) PWSCF : 30.49s CPU 32.52s WALL This run was terminated on: 17:56:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=