Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:48:19 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 28 22 6 1606 1098 168 Max 29 23 7 1621 1117 175 Sum 1039 817 241 58217 39913 6135 bravais-lattice index = 14 lattice parameter (alat) = 8.0105 a.u. unit-cell volume = 945.7708 (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 = 237.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.010548 celldm(2)= 1.000000 celldm(3)= 2.124558 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 2.124558 ) 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 0.470686 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Ba 10.00 137.32700 Ba( 1.00) Cu 11.00 63.54600 Cu( 1.00) P 5.00 30.97380 P( 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 ) ( 1.0622788 ) 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 ) ( 1.0622788 ) 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 ) ( 1.0622788 ) 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 ) ( 1.0622788 ) 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 ) ( 1.0622788 ) 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 ) ( 1.0622788 ) 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 ) ( 1.0622788 ) 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 ) ( 1.0622788 ) 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 ) ( 1.0622788 ) 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 ) ( 1.0622788 ) 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 ) ( 1.0622788 ) 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 ) ( 1.0622788 ) 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 0.1568954), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1568954), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1568954), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1568954), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1568954), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1568954), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1568954), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1568954), 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: 58217 G-vectors FFT dimensions: ( 40, 40, 90) Smooth grid: 39913 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 288, 62) NL pseudopotentials 0.45 Mb ( 144, 206) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1621) G-vector shells 0.01 Mb ( 825) 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 0.39 Mb ( 206, 2, 62) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 51.96514, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 46.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.36E-04, avg # of iterations = 2.1 total cpu time spent up to now is 9.3 secs total energy = -399.31268299 Ry Harris-Foulkes estimate = -399.53344741 Ry estimated scf accuracy < 0.29772032 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-04, avg # of iterations = 3.4 total cpu time spent up to now is 12.4 secs total energy = -399.29288899 Ry Harris-Foulkes estimate = -399.72439365 Ry estimated scf accuracy < 1.11976111 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-04, avg # of iterations = 3.0 total cpu time spent up to now is 15.1 secs total energy = -399.46598934 Ry Harris-Foulkes estimate = -399.48375761 Ry estimated scf accuracy < 0.03964762 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-05, avg # of iterations = 2.9 total cpu time spent up to now is 17.8 secs total energy = -399.47602360 Ry Harris-Foulkes estimate = -399.47843727 Ry estimated scf accuracy < 0.00754923 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 3.2 total cpu time spent up to now is 20.4 secs total energy = -399.47738878 Ry Harris-Foulkes estimate = -399.47761784 Ry estimated scf accuracy < 0.00073368 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 5.6 total cpu time spent up to now is 23.6 secs total energy = -399.47752834 Ry Harris-Foulkes estimate = -399.47752890 Ry estimated scf accuracy < 0.00000554 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 4.1 total cpu time spent up to now is 26.9 secs total energy = -399.47753192 Ry Harris-Foulkes estimate = -399.47753208 Ry estimated scf accuracy < 0.00000053 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 29.2 secs total energy = -399.47753199 Ry Harris-Foulkes estimate = -399.47753200 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-11, avg # of iterations = 3.8 total cpu time spent up to now is 32.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4951 PWs) bands (ev): -18.0272 -18.0272 -18.0079 -18.0079 -4.8060 -4.8060 -4.5715 -4.5715 -3.1631 -3.1631 -2.6132 -2.6132 -2.4644 -2.4644 -2.4220 -2.4220 -0.8650 -0.8650 0.4012 0.4012 5.6690 5.6690 5.7933 5.7933 5.8664 5.8664 5.9949 5.9949 6.0742 6.0742 6.4191 6.4191 6.6483 6.6483 6.6919 6.6919 6.7315 6.7315 6.8691 6.8691 6.9328 6.9328 8.4033 8.4033 9.2176 9.2176 9.2809 9.2809 9.8297 9.8297 9.8634 9.8634 10.2369 10.2369 10.7654 10.7654 11.1097 11.1097 11.7711 11.7711 11.7867 11.7868 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1569 ( 4981 PWs) bands (ev): -18.0224 -18.0224 -18.0128 -18.0128 -4.7427 -4.7427 -4.6249 -4.6249 -3.0763 -3.0763 -2.8196 -2.8196 -2.4539 -2.4539 -2.4327 -2.4327 -0.4990 -0.4990 0.1143 0.1143 5.7180 5.7180 5.8167 5.8167 5.8430 5.8430 5.9437 5.9437 6.2602 6.2602 6.4012 6.4012 6.6862 6.6862 6.6977 6.6977 6.7629 6.7629 6.8315 6.8315 7.0747 7.0747 7.7825 7.7825 9.3365 9.3365 9.3954 9.3954 9.6290 9.6290 9.6743 9.6743 10.6890 10.6890 11.0283 11.0283 11.1602 11.1602 12.0493 12.0493 12.0868 12.0868 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 0.9937 0.9937 0.8493 0.8493 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 ( 5001 PWs) bands (ev): -18.0154 -18.0154 -17.9969 -17.9969 -4.7989 -4.7989 -4.6175 -4.6175 -3.1532 -3.1532 -2.6982 -2.6982 -2.5613 -2.5613 -2.5150 -2.5150 -0.6065 -0.6065 0.3104 0.3104 5.6930 5.6930 5.7347 5.7347 5.8488 5.8488 6.0131 6.0131 6.1965 6.1965 6.4680 6.4680 6.6772 6.6772 6.6955 6.6955 6.7399 6.7399 6.8998 6.8998 7.0510 7.0510 8.2500 8.2500 8.3280 8.3280 8.6318 8.6318 9.1338 9.1338 9.2259 9.2259 10.4376 10.4376 11.2165 11.2165 11.5405 11.5405 12.1220 12.1220 12.5130 12.5130 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 0.1569 ( 4985 PWs) bands (ev): -18.0108 -18.0108 -18.0016 -18.0016 -4.7490 -4.7490 -4.6580 -4.6580 -3.0722 -3.0722 -2.8503 -2.8503 -2.5563 -2.5563 -2.5297 -2.5297 -0.3400 -0.3400 0.1094 0.1094 5.6638 5.6638 5.7022 5.7022 5.8774 5.8774 5.9657 5.9657 6.3206 6.3206 6.4301 6.4301 6.6857 6.6857 6.7038 6.7038 6.7851 6.7851 6.8618 6.8618 7.2626 7.2626 7.8210 7.8210 8.4669 8.4669 8.6186 8.6186 9.1608 9.1608 9.2080 9.2080 10.7394 10.7394 11.4218 11.4218 11.5543 11.5543 11.9265 11.9265 12.2727 12.2728 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 ( 4987 PWs) bands (ev): -17.9888 -17.9888 -17.9720 -17.9720 -4.8073 -4.8073 -4.7317 -4.7317 -3.1147 -3.1147 -2.9528 -2.9528 -2.6784 -2.6784 -2.5855 -2.5855 -0.1679 -0.1679 0.1689 0.1689 5.2358 5.2358 5.6615 5.6615 6.0218 6.0218 6.1744 6.1744 6.2156 6.2156 6.5149 6.5149 6.6274 6.6274 6.7196 6.7196 6.7627 6.7627 6.8848 6.8848 7.2995 7.2995 7.5947 7.5947 7.7380 7.7380 8.1126 8.1126 8.3232 8.3232 8.8032 8.8032 10.3605 10.3605 10.5558 10.5558 11.7324 11.7324 12.8077 12.8077 12.8449 12.8449 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 0.1569 ( 4991 PWs) bands (ev): -17.9846 -17.9846 -17.9762 -17.9762 -4.7846 -4.7846 -4.7468 -4.7468 -3.0651 -3.0651 -2.9776 -2.9776 -2.6840 -2.6840 -2.6454 -2.6454 -0.0604 -0.0604 0.1065 0.1065 5.2971 5.2971 5.5028 5.5028 6.0646 6.0646 6.1478 6.1478 6.3075 6.3075 6.4456 6.4456 6.6616 6.6616 6.7044 6.7044 6.8076 6.8076 6.8693 6.8693 7.3014 7.3014 7.4128 7.4128 7.9895 7.9895 8.1339 8.1339 8.4353 8.4353 8.6740 8.6740 10.3944 10.3944 10.4440 10.4440 11.8235 11.8235 12.1507 12.1507 13.0847 13.0847 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 ( 4981 PWs) bands (ev): -17.9673 -17.9673 -17.9518 -17.9518 -4.8462 -4.8462 -4.8257 -4.8257 -3.1389 -3.1389 -3.0602 -3.0602 -2.7323 -2.7323 -2.5849 -2.5849 -0.2026 -0.2026 0.4281 0.4281 4.6560 4.6560 5.6090 5.6090 6.0380 6.0380 6.2712 6.2712 6.3676 6.3676 6.5493 6.5493 6.5766 6.5766 6.7448 6.7448 6.7600 6.7600 6.8517 6.8517 6.9824 6.9824 7.0386 7.0386 7.7005 7.7005 8.0201 8.0201 8.4608 8.4608 8.6451 8.6451 9.7046 9.7046 10.0001 10.0001 12.4258 12.4258 12.8859 12.8859 13.2765 13.2766 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 0.3790 0.3790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1569 ( 4985 PWs) bands (ev): -17.9634 -17.9634 -17.9557 -17.9557 -4.8379 -4.8379 -4.8277 -4.8277 -3.1143 -3.1143 -3.0729 -3.0729 -2.7178 -2.7178 -2.6431 -2.6431 -0.0414 -0.0414 0.2727 0.2727 4.8734 4.8734 5.3485 5.3485 6.1846 6.1846 6.2955 6.2955 6.3462 6.3462 6.4429 6.4429 6.6202 6.6202 6.7073 6.7073 6.7876 6.7876 6.8686 6.8686 6.9163 6.9163 6.9801 6.9801 7.8714 7.8714 8.1726 8.1726 8.2506 8.2506 8.5208 8.5208 9.9070 9.9070 10.1188 10.1188 12.0205 12.0205 12.0839 12.0839 13.9267 13.9268 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 0.2474-0.0000 ( 4983 PWs) bands (ev): -17.9963 -17.9963 -17.9789 -17.9789 -4.8006 -4.8006 -4.6968 -4.6968 -3.1210 -3.1210 -2.8808 -2.8808 -2.6484 -2.6484 -2.6012 -2.6012 -0.2427 -0.2427 0.1715 0.1715 5.3999 5.3999 5.6990 5.6990 5.9950 5.9950 6.1018 6.1018 6.2764 6.2764 6.4917 6.4917 6.6376 6.6376 6.7042 6.7042 6.7716 6.7716 6.8565 6.8565 7.5108 7.5108 7.6129 7.6129 7.7224 7.7224 8.1360 8.1360 8.5819 8.5819 8.6580 8.6580 10.7881 10.7881 10.8753 10.8753 11.8688 11.8688 12.0884 12.0884 12.5441 12.5442 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 0.1569 ( 4995 PWs) bands (ev): -17.9919 -17.9919 -17.9833 -17.9833 -4.7707 -4.7707 -4.7186 -4.7186 -3.0585 -3.0585 -2.9268 -2.9268 -2.6614 -2.6614 -2.6517 -2.6517 -0.1120 -0.1120 0.0932 0.0932 5.4457 5.4457 5.5824 5.5824 5.9929 5.9929 6.0437 6.0437 6.3633 6.3633 6.4464 6.4464 6.6638 6.6638 6.6826 6.6826 6.8214 6.8214 6.8718 6.8718 7.6099 7.6099 7.6480 7.6480 7.7066 7.7066 7.9489 7.9489 8.6847 8.6847 8.7544 8.7544 10.6673 10.6673 11.1878 11.1878 11.3112 11.3112 12.0099 12.0099 12.3188 12.3188 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 ( 4985 PWs) bands (ev): -17.9721 -17.9721 -17.9563 -17.9563 -4.8261 -4.8261 -4.7990 -4.7990 -3.0939 -3.0939 -3.0371 -3.0371 -2.7728 -2.7728 -2.6301 -2.6301 -0.0469 -0.0469 0.2364 0.2364 4.9643 4.9643 5.4958 5.4958 6.1902 6.1902 6.2154 6.2154 6.3295 6.3295 6.4540 6.4540 6.6157 6.6157 6.7191 6.7191 6.7914 6.7914 6.8490 6.8490 7.0469 7.0469 7.1271 7.1271 7.9093 7.9093 8.0211 8.0211 8.1026 8.1026 8.3124 8.3124 10.2218 10.2218 10.8516 10.8516 11.9047 11.9047 12.2154 12.2154 12.9013 12.9013 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 0.1569 ( 4979 PWs) bands (ev): -17.9682 -17.9682 -17.9603 -17.9603 -4.8180 -4.8180 -4.8011 -4.8011 -3.0743 -3.0743 -3.0290 -3.0290 -2.7659 -2.7659 -2.6928 -2.6928 0.0327 0.0327 0.1814 0.1814 5.1040 5.1040 5.3750 5.3750 6.1273 6.1273 6.1939 6.1939 6.3815 6.3815 6.4465 6.4465 6.6203 6.6203 6.6979 6.6979 6.8318 6.8318 6.8702 6.8702 7.0400 7.0400 7.1040 7.1040 7.7891 7.7891 7.8804 7.8804 8.3166 8.3166 8.4440 8.4440 10.2621 10.2621 10.5392 10.5392 11.9424 11.9424 12.3672 12.3672 13.3179 13.3179 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 ( 4978 PWs) bands (ev): -17.9613 -17.9613 -17.9461 -17.9461 -4.8536 -4.8536 -4.8371 -4.8371 -3.1538 -3.1538 -3.0407 -3.0407 -2.7892 -2.7892 -2.6396 -2.6396 -0.1190 -0.1190 0.4272 0.4272 4.7321 4.7321 5.3750 5.3750 6.1021 6.1021 6.3579 6.3579 6.4043 6.4043 6.5097 6.5097 6.6137 6.6137 6.7305 6.7305 6.7349 6.7349 6.8014 6.8014 6.9176 6.9176 7.0064 7.0064 7.6116 7.6116 7.7477 7.7477 8.1243 8.1243 8.7821 8.7821 9.7659 9.7659 10.6667 10.6667 11.8669 11.8669 12.7739 12.7739 13.6452 13.6452 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 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1569 ( 4976 PWs) bands (ev): -17.9575 -17.9575 -17.9500 -17.9500 -4.8500 -4.8500 -4.8352 -4.8352 -3.1273 -3.1273 -3.0552 -3.0552 -2.7724 -2.7724 -2.6946 -2.6946 0.0181 0.0181 0.2957 0.2957 4.9098 4.9098 5.2323 5.2323 6.1604 6.1604 6.2713 6.2713 6.4388 6.4388 6.4899 6.4899 6.6248 6.6248 6.7152 6.7152 6.7936 6.7936 6.8379 6.8379 6.8822 6.8822 6.9575 6.9575 7.5888 7.5888 7.6923 7.6923 8.2699 8.2699 8.5929 8.5929 10.0292 10.0292 10.4290 10.4290 12.2396 12.2396 12.5382 12.5382 13.4378 13.4378 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 0.4949-0.0000 ( 4965 PWs) bands (ev): -17.9587 -17.9587 -17.9437 -17.9437 -4.8453 -4.8453 -4.8387 -4.8387 -3.1561 -3.1561 -2.9886 -2.9886 -2.8760 -2.8760 -2.6943 -2.6943 0.0736 0.0736 0.2784 0.2784 5.0125 5.0125 5.1886 5.1886 6.2209 6.2209 6.2604 6.2604 6.2928 6.2928 6.5346 6.5346 6.6078 6.6078 6.6933 6.6933 6.7476 6.7476 6.8054 6.8054 6.8668 6.8668 7.0762 7.0762 7.2650 7.2650 7.6247 7.6247 8.3306 8.3306 8.5494 8.5494 10.3755 10.3755 11.0269 11.0269 11.8355 11.8355 12.0167 12.0167 13.6750 13.6750 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 0.1569 ( 4968 PWs) bands (ev): -17.9549 -17.9549 -17.9474 -17.9474 -4.8489 -4.8489 -4.8305 -4.8305 -3.1249 -3.1249 -3.0095 -3.0095 -2.8494 -2.8494 -2.7516 -2.7516 0.1215 0.1215 0.2496 0.2496 5.0452 5.0452 5.1289 5.1289 6.1984 6.1984 6.2807 6.2807 6.4332 6.4332 6.5286 6.5286 6.6070 6.6070 6.7262 6.7262 6.7851 6.7851 6.8238 6.8238 6.8764 6.8764 7.0227 7.0227 7.2446 7.2446 7.4227 7.4227 8.4023 8.4023 8.5215 8.5215 10.3728 10.3728 10.6218 10.6219 12.3913 12.3913 12.6472 12.6472 13.5357 13.5357 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 9.6978 ev ! total energy = -399.47753200 Ry Harris-Foulkes estimate = -399.47753200 Ry estimated scf accuracy < 9.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -116.79120672 Ry hartree contribution = 103.73133744 Ry xc contribution = -138.73311519 Ry ewald contribution = -247.68447749 Ry smearing contrib. (-TS) = -0.00007004 Ry convergence has been achieved in 9 iterations Writing output data file BaCuP.save init_run : 1.06s CPU 1.14s WALL ( 1 calls) electrons : 27.92s CPU 28.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.71s CPU 0.74s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 22.64s CPU 22.93s WALL ( 10 calls) sum_band : 4.17s CPU 4.21s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.03s WALL ( 10 calls) newd : 1.15s CPU 1.15s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 336 calls) cegterg : 21.36s CPU 21.58s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.06s WALL ( 160 calls) addusdens : 0.67s CPU 0.68s WALL ( 10 calls) Called by *egterg: h_psi : 13.35s CPU 13.58s WALL ( 735 calls) s_psi : 1.22s CPU 1.25s WALL ( 735 calls) g_psi : 0.04s CPU 0.03s WALL ( 559 calls) cdiaghg : 5.20s CPU 5.27s WALL ( 703 calls) cegterg:over : 0.78s CPU 0.75s WALL ( 559 calls) cegterg:upda : 0.71s CPU 0.61s WALL ( 559 calls) cegterg:last : 0.18s CPU 0.19s WALL ( 160 calls) cdiaghg:chol : 0.29s CPU 0.31s WALL ( 703 calls) cdiaghg:inve : 0.25s CPU 0.20s WALL ( 703 calls) cdiaghg:para : 0.33s CPU 0.33s WALL ( 1406 calls) Called by h_psi: h_psi:vloc : 10.88s CPU 11.03s WALL ( 735 calls) h_psi:vnl : 2.43s CPU 2.51s WALL ( 735 calls) add_vuspsi : 1.36s CPU 1.36s WALL ( 735 calls) General routines calbec : 1.46s CPU 1.52s WALL ( 895 calls) fft : 0.04s CPU 0.08s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 12.05s CPU 12.18s WALL ( 132048 calls) interpolate : 0.03s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 4.15s CPU 4.17s WALL ( 132432 calls) PWSCF : 32.58s CPU 33.98s WALL This run was terminated on: 13:48:53 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=