Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 12:58:31 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 32 22 6 1798 1050 160 Max 33 23 7 1811 1065 167 Sum 1177 823 241 64919 38043 5869 bravais-lattice index = 14 lattice parameter (alat) = 8.0748 a.u. unit-cell volume = 901.8876 (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)= 8.074799 celldm(2)= 1.000000 celldm(3)= 1.978001 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 1.978001 ) 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 0.505561 ) 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 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 As 5.00 74.92160 As( 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 ) ( 0.9890007 ) 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 ) ( 0.9890007 ) 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 ) ( 0.9890007 ) 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 ) ( 0.9890007 ) 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 ) ( 0.9890007 ) 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 ) ( 0.9890007 ) 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 ) ( 0.9890007 ) 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 ) ( 0.9890007 ) 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 ) ( 0.9890007 ) 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 ) ( 0.9890007 ) 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 ) ( 0.9890007 ) 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 ) ( 0.9890007 ) 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 0.1685203), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1685203), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1685203), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1685203), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1685203), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1685203), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1685203), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1685203), 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: 64919 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 38043 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 288, 62) NL pseudopotentials 0.36 Mb ( 144, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1805) G-vector shells 0.01 Mb ( 889) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.09 Mb ( 288, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 51.98389, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 44.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 4.0 total cpu time spent up to now is 8.4 secs total energy = -427.08502208 Ry Harris-Foulkes estimate = -427.18019055 Ry estimated scf accuracy < 0.14728590 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 3.4 total cpu time spent up to now is 10.9 secs total energy = -427.06117215 Ry Harris-Foulkes estimate = -427.25320195 Ry estimated scf accuracy < 0.48874861 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 3.0 total cpu time spent up to now is 13.1 secs total energy = -427.14621508 Ry Harris-Foulkes estimate = -427.15745939 Ry estimated scf accuracy < 0.02894591 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-05, avg # of iterations = 2.6 total cpu time spent up to now is 15.2 secs total energy = -427.15269506 Ry Harris-Foulkes estimate = -427.15334541 Ry estimated scf accuracy < 0.00240714 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-06, avg # of iterations = 6.1 total cpu time spent up to now is 17.9 secs total energy = -427.15307986 Ry Harris-Foulkes estimate = -427.15309607 Ry estimated scf accuracy < 0.00004919 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-08, avg # of iterations = 4.1 total cpu time spent up to now is 20.4 secs total energy = -427.15309755 Ry Harris-Foulkes estimate = -427.15309762 Ry estimated scf accuracy < 0.00000127 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 3.1 total cpu time spent up to now is 22.6 secs total energy = -427.15309782 Ry Harris-Foulkes estimate = -427.15309785 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 3.1 total cpu time spent up to now is 25.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4757 PWs) bands (ev): -26.2388 -26.2388 -26.2316 -26.2316 -9.1032 -9.1032 -9.0334 -9.0334 -8.0544 -8.0544 -7.9009 -7.9009 -7.8805 -7.8805 -7.8615 -7.8615 -2.3372 -2.3372 -1.6941 -1.6941 4.8291 4.8291 5.0247 5.0247 5.1115 5.1115 5.2080 5.2080 5.3052 5.3052 5.8107 5.8107 6.0646 6.0646 6.0878 6.0878 6.1301 6.1301 6.2636 6.2636 6.3670 6.3670 7.7526 7.7526 8.6570 8.6570 8.6783 8.6783 9.3638 9.3638 9.4417 9.4417 9.6273 9.6273 10.1701 10.1701 10.2855 10.2855 11.3082 11.3083 11.3262 11.3262 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 0.9999 0.9999 0.9737 0.9737 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 0.1685 ( 4720 PWs) bands (ev): -26.2370 -26.2370 -26.2334 -26.2334 -9.0840 -9.0840 -9.0491 -9.0491 -8.0203 -8.0203 -7.9437 -7.9437 -7.8758 -7.8758 -7.8663 -7.8663 -2.1845 -2.1845 -1.8644 -1.8644 5.0703 5.0703 5.1239 5.1239 5.1619 5.1619 5.2062 5.2062 5.2531 5.2531 5.6950 5.6950 6.0682 6.0682 6.0725 6.0725 6.1608 6.1608 6.2275 6.2275 6.4574 6.4574 7.0095 7.0095 8.7937 8.7937 8.8249 8.8249 9.1296 9.1296 9.1887 9.1887 10.0779 10.0779 10.1716 10.1716 10.9704 10.9704 11.5987 11.5987 11.6245 11.6245 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 0.1650-0.0000 ( 4773 PWs) bands (ev): -26.2366 -26.2366 -26.2295 -26.2295 -9.1069 -9.1069 -9.0472 -9.0472 -8.0524 -8.0524 -7.9208 -7.9208 -7.8965 -7.8965 -7.8849 -7.8849 -2.1752 -2.1752 -1.6610 -1.6610 4.9678 4.9678 5.0045 5.0045 5.0407 5.0407 5.1599 5.1599 5.3313 5.3313 5.8395 5.8395 6.0617 6.0617 6.0837 6.0837 6.1262 6.1262 6.2981 6.2981 6.3796 6.3796 7.6313 7.6313 7.7363 7.7363 7.9589 7.9589 8.4795 8.4795 8.7198 8.7198 10.2347 10.2347 10.4839 10.4839 11.3671 11.3671 11.4052 11.4052 12.1581 12.1582 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 0.1685 ( 4748 PWs) bands (ev): -26.2349 -26.2349 -26.2313 -26.2313 -9.0904 -9.0904 -9.0605 -9.0605 -8.0205 -8.0205 -7.9510 -7.9510 -7.9002 -7.9002 -7.8905 -7.8905 -2.0505 -2.0505 -1.7941 -1.7941 4.9051 4.9051 4.9875 4.9875 5.1891 5.1891 5.2805 5.2805 5.3608 5.3608 5.7103 5.7103 6.0651 6.0651 6.0858 6.0858 6.1759 6.1759 6.2523 6.2523 6.5435 6.5435 7.1135 7.1135 7.7685 7.7685 7.9942 7.9942 8.5396 8.5396 8.6597 8.6597 10.5964 10.5964 10.8695 10.8695 11.1492 11.1492 11.5312 11.5312 12.0312 12.0312 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 ( 4757 PWs) bands (ev): -26.2318 -26.2318 -26.2250 -26.2250 -9.1181 -9.1181 -9.0800 -9.0800 -8.0511 -8.0511 -7.9916 -7.9916 -7.9297 -7.9297 -7.8998 -7.8998 -1.7925 -1.7925 -1.5615 -1.5615 4.4304 4.4304 4.7426 4.7426 5.3023 5.3023 5.3682 5.3682 5.5151 5.5151 5.8067 5.8067 6.0284 6.0284 6.0904 6.0904 6.1630 6.1630 6.2986 6.2986 6.5915 6.5915 6.7157 6.7157 6.8542 6.8542 7.7213 7.7213 7.8031 7.8031 8.0319 8.0319 9.9959 9.9959 10.3647 10.3647 10.9493 10.9493 12.4150 12.4150 12.8258 12.8258 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 0.1685 ( 4755 PWs) bands (ev): -26.2301 -26.2301 -26.2267 -26.2267 -9.1072 -9.1072 -9.0882 -9.0882 -8.0279 -8.0279 -7.9949 -7.9949 -7.9334 -7.9334 -7.9216 -7.9216 -1.7325 -1.7325 -1.6170 -1.6170 4.4568 4.4568 4.5830 4.5830 5.4003 5.4003 5.4584 5.4584 5.5098 5.5098 5.6914 5.6914 6.0663 6.0663 6.0921 6.0921 6.2076 6.2076 6.2740 6.2740 6.6448 6.6448 6.7296 6.7296 7.0372 7.0372 7.5701 7.5701 7.8327 7.8327 7.9631 7.9631 10.0752 10.0752 10.2173 10.2173 11.0864 11.0864 11.6671 11.6671 12.7700 12.7701 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 ( 4765 PWs) bands (ev): -26.2279 -26.2279 -26.2213 -26.2213 -9.1300 -9.1300 -9.1080 -9.1080 -8.0597 -8.0597 -8.0428 -8.0428 -7.9528 -7.9528 -7.9006 -7.9006 -1.5642 -1.5642 -1.3392 -1.3392 3.7795 3.7795 4.5287 4.5287 5.4108 5.4108 5.6322 5.6322 5.6962 5.6962 5.7399 5.7399 6.0371 6.0371 6.0861 6.0861 6.1799 6.1799 6.2285 6.2285 6.2719 6.2719 6.3113 6.3113 7.1027 7.1027 7.3819 7.3819 7.6231 7.6231 7.7509 7.7509 9.5829 9.5829 9.6524 9.6524 11.5326 11.5326 12.4771 12.4771 12.9063 12.9063 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1685 ( 4755 PWs) bands (ev): -26.2263 -26.2263 -26.2230 -26.2230 -9.1233 -9.1233 -9.1123 -9.1123 -8.0478 -8.0478 -8.0397 -8.0397 -7.9500 -7.9500 -7.9231 -7.9231 -1.5075 -1.5075 -1.3950 -1.3950 3.9299 3.9299 4.2880 4.2880 5.5086 5.5086 5.6333 5.6333 5.6677 5.6677 5.6883 5.6883 6.0627 6.0627 6.0847 6.0847 6.1999 6.1999 6.2292 6.2292 6.2718 6.2718 6.2958 6.2958 7.2218 7.2218 7.4746 7.4746 7.5917 7.5917 7.7886 7.7886 9.5791 9.5791 9.7393 9.7393 11.1593 11.1593 11.2310 11.2310 13.5940 13.7383 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4757 PWs) bands (ev): -26.2331 -26.2331 -26.2263 -26.2263 -9.1144 -9.1144 -9.0704 -9.0704 -8.0494 -8.0494 -7.9696 -7.9696 -7.9202 -7.9202 -7.9026 -7.9026 -1.8978 -1.8978 -1.5978 -1.5978 4.6576 4.6576 4.8266 4.8266 5.2370 5.2370 5.3079 5.3079 5.4353 5.4353 5.8309 5.8309 6.0139 6.0139 6.1007 6.1007 6.1461 6.1461 6.2992 6.2992 6.5658 6.5658 6.8949 6.8949 7.0579 7.0579 7.7538 7.7538 7.8579 7.8579 7.9665 7.9665 10.5062 10.5062 10.6610 10.6610 11.2953 11.2953 11.6158 11.6158 12.6346 12.6350 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 0.1685 ( 4753 PWs) bands (ev): -26.2314 -26.2314 -26.2280 -26.2280 -9.1020 -9.1020 -9.0800 -9.0800 -8.0226 -8.0226 -7.9764 -7.9764 -7.9257 -7.9257 -7.9231 -7.9231 -1.8216 -1.8216 -1.6716 -1.6716 4.6522 4.6522 4.7048 4.7048 5.3126 5.3126 5.3582 5.3582 5.5083 5.5083 5.7085 5.7085 6.0561 6.0561 6.0899 6.0899 6.2009 6.2009 6.2734 6.2734 6.7791 6.7791 6.9600 6.9600 6.9982 6.9982 7.4636 7.4636 7.9365 7.9365 7.9700 7.9700 10.3811 10.3811 11.0387 11.0387 11.1728 11.1728 11.5605 11.5605 11.9262 11.9262 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 ( 4737 PWs) bands (ev): -26.2288 -26.2288 -26.2222 -26.2222 -9.1263 -9.1263 -9.1002 -9.1002 -8.0489 -8.0489 -8.0263 -8.0263 -7.9576 -7.9576 -7.9091 -7.9091 -1.5587 -1.5587 -1.4567 -1.4567 4.1275 4.1275 4.5376 4.5376 5.4426 5.4426 5.5088 5.5088 5.6460 5.6460 5.7183 5.7183 6.0109 6.0109 6.1114 6.1114 6.1733 6.1733 6.2618 6.2618 6.3353 6.3353 6.4046 6.4046 7.0920 7.0920 7.1515 7.1515 7.2238 7.2238 7.8053 7.8053 10.0182 10.0182 10.6192 10.6192 11.6107 11.6107 11.7979 11.7979 12.5662 12.5662 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 0.1685 ( 4742 PWs) bands (ev): -26.2271 -26.2271 -26.2238 -26.2238 -9.1187 -9.1187 -9.1054 -9.1054 -8.0329 -8.0329 -8.0219 -8.0219 -7.9585 -7.9585 -7.9334 -7.9334 -1.5309 -1.5309 -1.4796 -1.4796 4.2099 4.2099 4.4093 4.4093 5.4492 5.4492 5.5001 5.5001 5.6583 5.6583 5.6912 5.6912 6.0308 6.0308 6.1031 6.1031 6.2175 6.2175 6.2602 6.2602 6.3284 6.3284 6.3937 6.3937 7.0826 7.0826 7.1494 7.1494 7.4598 7.4598 7.7832 7.7832 9.8609 9.8609 10.2764 10.2764 11.5621 11.5621 11.8000 11.8000 12.8284 12.8284 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 ( 4770 PWs) bands (ev): -26.2268 -26.2268 -26.2203 -26.2203 -9.1326 -9.1326 -9.1137 -9.1137 -8.0557 -8.0557 -8.0465 -8.0465 -7.9698 -7.9698 -7.9116 -7.9116 -1.4853 -1.4853 -1.2890 -1.2890 3.8364 3.8364 4.4113 4.4113 5.4768 5.4768 5.6390 5.6390 5.6733 5.6733 5.7771 5.7771 6.0042 6.0042 6.0555 6.0555 6.1077 6.1077 6.2126 6.2126 6.2520 6.2520 6.2656 6.2656 6.8074 6.8074 6.9128 6.9128 7.6676 7.6676 7.6831 7.6831 9.6654 9.6654 10.4859 10.4859 11.5684 11.5684 11.9701 11.9701 13.3271 13.3271 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 0.1685 ( 4757 PWs) bands (ev): -26.2252 -26.2252 -26.2220 -26.2220 -9.1269 -9.1269 -9.1171 -9.1171 -8.0465 -8.0465 -8.0395 -8.0395 -7.9666 -7.9666 -7.9354 -7.9354 -1.4363 -1.4363 -1.3379 -1.3379 3.9746 3.9746 4.2617 4.2617 5.4906 5.4906 5.5738 5.5738 5.7125 5.7125 5.7600 5.7600 6.0017 6.0017 6.0877 6.0877 6.1124 6.1124 6.1906 6.1906 6.2504 6.2504 6.2675 6.2675 6.8066 6.8066 6.8908 6.8908 7.7822 7.7822 7.8204 7.8204 9.6194 9.6194 10.0232 10.0232 11.6838 11.6838 11.8015 11.8016 13.2824 13.2825 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4721 PWs) bands (ev): -26.2264 -26.2264 -26.2199 -26.2199 -9.1329 -9.1329 -9.1148 -9.1148 -8.0500 -8.0500 -8.0349 -8.0349 -7.9911 -7.9911 -7.9236 -7.9236 -1.3872 -1.3872 -1.3351 -1.3351 4.1610 4.1610 4.2911 4.2911 5.3049 5.3049 5.5653 5.5653 5.6233 5.6233 5.8536 5.8536 5.9678 5.9678 6.0148 6.0148 6.1307 6.1307 6.2001 6.2001 6.2382 6.2382 6.2867 6.2867 6.4865 6.4865 6.6679 6.6679 7.6059 7.6059 7.8063 7.8063 10.1305 10.1305 10.8306 10.8306 11.6818 11.6818 11.7979 11.7979 13.0068 13.0068 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 0.1685 ( 4746 PWs) bands (ev): -26.2247 -26.2247 -26.2215 -26.2215 -9.1277 -9.1277 -9.1179 -9.1179 -8.0398 -8.0398 -8.0236 -8.0236 -7.9904 -7.9904 -7.9500 -7.9500 -1.3741 -1.3741 -1.3460 -1.3460 4.2023 4.2023 4.2771 4.2771 5.4086 5.4086 5.5266 5.5266 5.6321 5.6321 5.7883 5.7883 5.9311 5.9311 6.0475 6.0475 6.1184 6.1184 6.1811 6.1811 6.2168 6.2168 6.2689 6.2689 6.4788 6.4788 6.6237 6.6237 7.7764 7.7764 7.8916 7.8916 9.8603 9.8603 10.1185 10.1185 12.2305 12.2305 12.7150 12.7150 13.2741 13.2741 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 9.4909 ev ! total energy = -427.15309784 Ry Harris-Foulkes estimate = -427.15309784 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -135.48905099 Ry hartree contribution = 110.19777324 Ry xc contribution = -149.22127738 Ry ewald contribution = -252.64053829 Ry smearing contrib. (-TS) = -0.00000442 Ry convergence has been achieved in 8 iterations Writing output data file SrCuAs.save init_run : 0.94s CPU 1.02s WALL ( 1 calls) electrons : 21.08s CPU 21.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.66s CPU 0.69s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 17.44s CPU 17.75s WALL ( 9 calls) sum_band : 2.93s CPU 2.96s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.71s CPU 0.72s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 304 calls) cegterg : 16.51s CPU 16.78s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.66s WALL ( 144 calls) addusdens : 0.47s CPU 0.48s WALL ( 9 calls) Called by *egterg: h_psi : 9.31s CPU 9.54s WALL ( 722 calls) s_psi : 0.83s CPU 0.80s WALL ( 722 calls) g_psi : 0.04s CPU 0.03s WALL ( 562 calls) cdiaghg : 5.19s CPU 5.21s WALL ( 690 calls) cegterg:over : 0.59s CPU 0.63s WALL ( 562 calls) cegterg:upda : 0.53s CPU 0.55s WALL ( 562 calls) cegterg:last : 0.14s CPU 0.17s WALL ( 144 calls) cdiaghg:chol : 0.34s CPU 0.30s WALL ( 690 calls) cdiaghg:inve : 0.19s CPU 0.19s WALL ( 690 calls) cdiaghg:para : 0.33s CPU 0.33s WALL ( 1380 calls) Called by h_psi: h_psi:vloc : 7.50s CPU 7.68s WALL ( 722 calls) h_psi:vnl : 1.78s CPU 1.82s WALL ( 722 calls) add_vuspsi : 0.90s CPU 0.95s WALL ( 722 calls) General routines calbec : 1.16s CPU 1.14s WALL ( 866 calls) fft : 0.09s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 8.12s CPU 8.40s WALL ( 119184 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 3.50s CPU 3.56s WALL ( 119529 calls) PWSCF : 25.02s CPU 27.73s WALL This run was terminated on: 12:58:59 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=