Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:55:40 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 30 21 6 1696 983 152 Max 31 22 7 1707 1010 157 Sum 1111 769 223 61289 35865 5551 bravais-lattice index = 14 lattice parameter (alat) = 7.8348 a.u. unit-cell volume = 851.4844 (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)= 7.834804 celldm(2)= 1.000000 celldm(3)= 2.044380 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 2.044380 ) 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 0.489146 ) PseudoPot. # 1 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. # 2 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 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 Cu 11.00 63.54600 Cu( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( 1.0221901 ) 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 ) ( 1.0221901 ) 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 ) ( 1.0221901 ) 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 ) ( 1.0221901 ) 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 ) ( 1.0221901 ) 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 ) ( 1.0221901 ) 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 ) ( 1.0221901 ) 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 ) ( 1.0221901 ) 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 ) ( 1.0221901 ) 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 ) ( 1.0221901 ) 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 ) ( 1.0221901 ) 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 ) ( 1.0221901 ) 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 0.1630486), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1630486), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1630486), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1630486), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1630486), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1630486), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1630486), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1630486), 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: 61289 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 35865 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 250, 62) NL pseudopotentials 0.39 Mb ( 125, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1698) G-vector shells 0.01 Mb ( 841) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 250, 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= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 51.98402, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 44.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 3.8 total cpu time spent up to now is 9.4 secs total energy = -414.20337924 Ry Harris-Foulkes estimate = -414.39459225 Ry estimated scf accuracy < 0.26664470 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-04, avg # of iterations = 3.6 total cpu time spent up to now is 12.1 secs total energy = -414.18168713 Ry Harris-Foulkes estimate = -414.53723591 Ry estimated scf accuracy < 0.89875061 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-04, avg # of iterations = 3.2 total cpu time spent up to now is 14.5 secs total energy = -414.32899832 Ry Harris-Foulkes estimate = -414.35024256 Ry estimated scf accuracy < 0.05249716 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 2.4 total cpu time spent up to now is 16.7 secs total energy = -414.34122647 Ry Harris-Foulkes estimate = -414.34292082 Ry estimated scf accuracy < 0.00566536 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 4.1 total cpu time spent up to now is 19.2 secs total energy = -414.34225761 Ry Harris-Foulkes estimate = -414.34235811 Ry estimated scf accuracy < 0.00029850 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-07, avg # of iterations = 4.4 total cpu time spent up to now is 21.8 secs total energy = -414.34233094 Ry Harris-Foulkes estimate = -414.34233139 Ry estimated scf accuracy < 0.00000456 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-09, avg # of iterations = 4.4 total cpu time spent up to now is 24.6 secs total energy = -414.34233284 Ry Harris-Foulkes estimate = -414.34233290 Ry estimated scf accuracy < 0.00000019 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.9 total cpu time spent up to now is 26.9 secs total energy = -414.34233286 Ry Harris-Foulkes estimate = -414.34233289 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 2.0 total cpu time spent up to now is 28.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4553 PWs) bands (ev): -25.8522 -25.8522 -25.8451 -25.8451 -8.7103 -8.7103 -8.6376 -8.6376 -7.6635 -7.6635 -7.5071 -7.5071 -7.4817 -7.4817 -7.4639 -7.4639 -1.6509 -1.6509 -0.9394 -0.9394 5.0397 5.0397 5.1388 5.1388 5.2612 5.2612 5.3140 5.3140 5.4477 5.4477 5.9638 5.9638 6.2562 6.2562 6.2696 6.2696 6.3229 6.3229 6.4591 6.4591 6.5513 6.5513 7.7759 7.7759 9.0113 9.0113 9.0613 9.0613 9.6602 9.6602 9.6936 9.6936 10.2338 10.2338 10.7183 10.7183 10.9260 10.9260 11.6995 11.6996 11.7082 11.7083 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 0.8583 0.8583 0.3415 0.3415 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 0.1630 ( 4510 PWs) bands (ev): -25.8504 -25.8504 -25.8468 -25.8468 -8.6903 -8.6903 -8.6539 -8.6539 -7.6289 -7.6289 -7.5508 -7.5508 -7.4773 -7.4773 -7.4683 -7.4683 -1.4838 -1.4838 -1.1300 -1.1300 5.1823 5.1823 5.2698 5.2698 5.3066 5.3066 5.3687 5.3687 5.4002 5.4002 5.8504 5.8504 6.2622 6.2622 6.2638 6.2638 6.3546 6.3546 6.4222 6.4222 6.6378 6.6378 7.1584 7.1584 9.1408 9.1408 9.1880 9.1880 9.4531 9.4531 9.4925 9.4925 10.8008 10.8008 10.9038 10.9038 11.1250 11.1250 11.9877 11.9877 12.0042 12.0042 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 ( 4515 PWs) bands (ev): -25.8490 -25.8490 -25.8420 -25.8420 -8.7162 -8.7162 -8.6553 -8.6553 -7.6634 -7.6634 -7.5319 -7.5319 -7.5017 -7.5017 -7.4945 -7.4945 -1.4667 -1.4667 -0.8975 -0.8975 5.1099 5.1099 5.1716 5.1716 5.2136 5.2136 5.3062 5.3062 5.4685 5.4685 6.0036 6.0036 6.2326 6.2326 6.2742 6.2742 6.3154 6.3154 6.4927 6.4927 6.5732 6.5732 7.7887 7.7887 8.0384 8.0384 8.3667 8.3667 8.8330 8.8330 9.0079 9.0079 10.4809 10.4809 11.0761 11.0761 11.6713 11.6713 12.0090 12.0090 12.5221 12.5222 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 0.1630 ( 4500 PWs) bands (ev): -25.8473 -25.8473 -25.8438 -25.8438 -8.6994 -8.6994 -8.6689 -8.6689 -7.6310 -7.6310 -7.5609 -7.5609 -7.5076 -7.5076 -7.4996 -7.4996 -1.3297 -1.3297 -1.0460 -1.0460 5.0634 5.0634 5.1318 5.1318 5.3374 5.3374 5.4221 5.4221 5.5264 5.5264 5.8701 5.8701 6.2492 6.2492 6.2761 6.2761 6.3632 6.3632 6.4443 6.4443 6.7372 6.7372 7.2888 7.2888 8.1551 8.1551 8.3489 8.3489 8.8791 8.8791 8.9670 8.9670 10.8585 10.8585 11.4056 11.4056 11.5405 11.5405 12.0042 12.0042 12.4600 12.4601 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 ( 4483 PWs) bands (ev): -25.8419 -25.8419 -25.8352 -25.8352 -8.7345 -8.7345 -8.6981 -8.6981 -7.6696 -7.6696 -7.6192 -7.6192 -7.5493 -7.5493 -7.5053 -7.5053 -1.0245 -1.0245 -0.7728 -0.7728 4.6330 4.6330 4.9196 4.9196 5.4777 5.4777 5.5208 5.5208 5.6612 5.6612 5.9703 5.9703 6.1986 6.1986 6.2756 6.2756 6.3469 6.3469 6.4804 6.4804 6.8892 6.8892 6.9760 6.9760 7.1693 7.1693 7.8728 7.8728 8.0502 8.0502 8.3451 8.3451 10.3445 10.3445 10.5964 10.5964 11.4510 11.4510 12.7769 12.7769 12.8492 12.8492 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 0.1630 ( 4500 PWs) bands (ev): -25.8402 -25.8402 -25.8369 -25.8369 -8.7241 -8.7241 -8.7059 -8.7059 -7.6485 -7.6485 -7.6218 -7.6218 -7.5497 -7.5497 -7.5290 -7.5290 -0.9589 -0.9589 -0.8331 -0.8331 4.6576 4.6576 4.7763 4.7763 5.5523 5.5523 5.6105 5.6105 5.6636 5.6636 5.8514 5.8514 6.2456 6.2456 6.2766 6.2766 6.3892 6.3892 6.4572 6.4572 6.9421 6.9421 7.0136 7.0136 7.2918 7.2918 7.7181 7.7181 8.1215 8.1215 8.2688 8.2688 10.3393 10.3393 10.5052 10.5052 11.5703 11.5703 11.9962 11.9962 13.1152 13.1152 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 ( 4474 PWs) bands (ev): -25.8362 -25.8362 -25.8298 -25.8298 -8.7538 -8.7538 -8.7353 -8.7353 -7.6914 -7.6914 -7.6813 -7.6813 -7.5709 -7.5709 -7.5057 -7.5057 -0.7532 -0.7532 -0.4979 -0.4979 3.9965 3.9965 4.7395 4.7395 5.5352 5.5352 5.7915 5.7915 5.8500 5.8500 5.9165 5.9165 6.2110 6.2110 6.2796 6.2796 6.3634 6.3634 6.4233 6.4233 6.4779 6.4779 6.5338 6.5338 7.3832 7.3832 7.6692 7.6692 7.9075 7.9075 7.9510 7.9510 9.7105 9.7105 10.0113 10.0113 12.0407 12.0407 12.5603 12.5603 13.3458 13.3459 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 0.1301 0.1301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1630 ( 4469 PWs) bands (ev): -25.8346 -25.8346 -25.8314 -25.8314 -8.7480 -8.7480 -8.7388 -8.7388 -7.6833 -7.6833 -7.6786 -7.6786 -7.5627 -7.5627 -7.5292 -7.5292 -0.6894 -0.6894 -0.5617 -0.5617 4.1489 4.1489 4.5066 4.5066 5.6424 5.6424 5.7857 5.7857 5.8265 5.8265 5.8593 5.8593 6.2400 6.2400 6.2725 6.2725 6.3907 6.3907 6.4296 6.4296 6.4671 6.4671 6.5071 6.5071 7.5053 7.5053 7.7657 7.7657 7.8277 7.8277 7.9675 7.9675 9.7802 9.7802 10.0259 10.0259 11.6043 11.6043 11.6820 11.6820 13.9336 13.9336 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4499 PWs) bands (ev): -25.8439 -25.8439 -25.8371 -25.8371 -8.7285 -8.7285 -8.6853 -8.6853 -7.6642 -7.6642 -7.5923 -7.5923 -7.5393 -7.5393 -7.5089 -7.5089 -1.1481 -1.1481 -0.8170 -0.8170 4.8356 4.8356 4.9943 4.9943 5.4344 5.4344 5.4537 5.4537 5.5805 5.5805 5.9957 5.9957 6.1810 6.1810 6.2850 6.2850 6.3303 6.3303 6.4799 6.4799 6.8047 6.8047 7.2420 7.2420 7.4123 7.4123 7.8550 7.8550 8.1675 8.1675 8.2606 8.2606 10.7918 10.7918 10.9255 10.9255 11.9072 11.9072 11.9395 11.9395 12.7239 12.7241 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 0.1630 ( 4496 PWs) bands (ev): -25.8422 -25.8422 -25.8388 -25.8388 -8.7164 -8.7164 -8.6948 -8.6948 -7.6381 -7.6381 -7.5976 -7.5976 -7.5429 -7.5429 -7.5322 -7.5322 -1.0641 -1.0641 -0.8986 -0.8986 4.8358 4.8358 4.8885 4.8885 5.4644 5.4644 5.5055 5.5055 5.6700 5.6700 5.8691 5.8691 6.2354 6.2354 6.2722 6.2722 6.3850 6.3850 6.4593 6.4593 7.0097 7.0097 7.2859 7.2859 7.3372 7.3372 7.6242 7.6242 8.2135 8.2135 8.2857 8.2857 10.6347 10.6347 11.2783 11.2783 11.4722 11.4722 12.1609 12.1609 12.2060 12.2060 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 ( 4497 PWs) bands (ev): -25.8374 -25.8374 -25.8310 -25.8310 -8.7478 -8.7478 -8.7245 -8.7245 -7.6734 -7.6734 -7.6621 -7.6621 -7.5817 -7.5817 -7.5161 -7.5161 -0.7501 -0.7501 -0.6396 -0.6396 4.3412 4.3412 4.7425 4.7425 5.5960 5.5960 5.6758 5.6758 5.8005 5.8005 5.8753 5.8753 6.1922 6.1922 6.2927 6.2927 6.3558 6.3558 6.4427 6.4427 6.5803 6.5803 6.6538 6.6538 7.3830 7.3830 7.4268 7.4268 7.5301 7.5301 7.9707 7.9707 10.2013 10.2013 10.9225 10.9225 11.8915 11.8915 12.0533 12.0533 12.9849 12.9850 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 0.1630 ( 4490 PWs) bands (ev): -25.8358 -25.8358 -25.8326 -25.8326 -8.7409 -8.7409 -8.7291 -8.7291 -7.6628 -7.6628 -7.6572 -7.6572 -7.5762 -7.5762 -7.5417 -7.5417 -0.7197 -0.7197 -0.6641 -0.6641 4.4252 4.4252 4.6217 4.6217 5.5981 5.5981 5.6549 5.6549 5.8168 5.8168 5.8587 5.8587 6.2109 6.2109 6.2816 6.2816 6.4045 6.4045 6.4453 6.4453 6.5681 6.5681 6.6406 6.6406 7.3533 7.3533 7.4504 7.4504 7.7108 7.7108 7.9557 7.9557 10.1022 10.1022 10.5018 10.5018 11.9030 11.9030 12.2356 12.2356 13.2822 13.2822 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 ( 4460 PWs) bands (ev): -25.8346 -25.8346 -25.8283 -25.8283 -8.7577 -8.7577 -8.7423 -8.7423 -7.6942 -7.6942 -7.6816 -7.6816 -7.5918 -7.5918 -7.5185 -7.5185 -0.6604 -0.6604 -0.4320 -0.4320 4.0529 4.0529 4.6252 4.6252 5.5994 5.5994 5.8044 5.8044 5.8448 5.8448 5.9515 5.9515 6.1942 6.1942 6.2392 6.2392 6.2923 6.2923 6.3940 6.3940 6.4508 6.4508 6.4615 6.4615 7.0711 7.0711 7.2240 7.2240 7.9096 7.9096 7.9638 7.9638 9.7742 9.7742 10.7773 10.7773 11.6965 11.6965 12.4427 12.4427 13.7898 13.7898 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1630 ( 4470 PWs) bands (ev): -25.8330 -25.8330 -25.8299 -25.8299 -8.7530 -8.7530 -8.7450 -8.7450 -7.6871 -7.6871 -7.6784 -7.6784 -7.5815 -7.5815 -7.5433 -7.5433 -0.6039 -0.6039 -0.4895 -0.4895 4.1938 4.1938 4.4805 4.4805 5.6240 5.6240 5.7218 5.7218 5.8928 5.8928 5.9349 5.9349 6.1937 6.1937 6.2785 6.2785 6.2933 6.2933 6.3857 6.3857 6.4364 6.4364 6.4520 6.4520 7.0785 7.0785 7.1956 7.1956 8.0125 8.0125 8.0335 8.0335 9.8168 9.8168 10.2631 10.2631 12.0313 12.0313 12.2719 12.2719 13.6372 13.6373 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 ( 4478 PWs) bands (ev): -25.8339 -25.8339 -25.8276 -25.8276 -8.7581 -8.7581 -8.7431 -8.7431 -7.6931 -7.6931 -7.6616 -7.6616 -7.6216 -7.6216 -7.5324 -7.5324 -0.5475 -0.5475 -0.4826 -0.4826 4.3771 4.3771 4.5069 4.5069 5.5350 5.5350 5.7073 5.7073 5.7522 5.7522 6.0307 6.0307 6.1540 6.1540 6.1866 6.1866 6.3159 6.3159 6.3828 6.3828 6.4310 6.4310 6.4869 6.4869 6.7508 6.7508 6.9433 6.9433 7.8930 7.8930 8.0430 8.0430 10.2724 10.2724 10.9422 10.9422 11.9985 11.9985 12.0199 12.0199 13.6094 13.8754 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 0.1630 ( 4466 PWs) bands (ev): -25.8323 -25.8323 -25.8292 -25.8292 -8.7537 -8.7537 -8.7456 -8.7456 -7.6830 -7.6830 -7.6632 -7.6632 -7.6068 -7.6068 -7.5594 -7.5594 -0.5307 -0.5307 -0.4966 -0.4966 4.4238 4.4238 4.4872 4.4872 5.5949 5.5949 5.6791 5.6791 5.8009 5.8009 5.9727 5.9727 6.1175 6.1175 6.2284 6.2284 6.2997 6.2997 6.3715 6.3715 6.4100 6.4100 6.4511 6.4511 6.7420 6.7420 6.9082 6.9082 8.0196 8.0196 8.1045 8.1045 10.0849 10.0849 10.3347 10.3347 12.5243 12.5243 12.8822 12.8822 13.7659 13.7665 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 9.6847 ev ! total energy = -414.34233287 Ry Harris-Foulkes estimate = -414.34233288 Ry estimated scf accuracy < 9.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -130.56828861 Ry hartree contribution = 108.17612517 Ry xc contribution = -134.88230604 Ry ewald contribution = -257.06781541 Ry smearing contrib. (-TS) = -0.00004797 Ry convergence has been achieved in 9 iterations Writing output data file SrCuP.save init_run : 1.26s CPU 1.46s WALL ( 1 calls) electrons : 23.94s CPU 24.50s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 0.76s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 19.11s CPU 19.52s WALL ( 10 calls) sum_band : 3.75s CPU 3.80s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.04s WALL ( 10 calls) newd : 1.08s CPU 1.10s WALL ( 10 calls) mix_rho : 0.03s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 336 calls) cegterg : 17.94s CPU 18.15s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.03s CPU 1.04s WALL ( 160 calls) addusdens : 0.69s CPU 0.70s WALL ( 10 calls) Called by *egterg: h_psi : 10.47s CPU 10.65s WALL ( 749 calls) s_psi : 1.10s CPU 1.12s WALL ( 749 calls) g_psi : 0.02s CPU 0.03s WALL ( 573 calls) cdiaghg : 5.12s CPU 5.14s WALL ( 717 calls) cegterg:over : 0.64s CPU 0.64s WALL ( 573 calls) cegterg:upda : 0.54s CPU 0.54s WALL ( 573 calls) cegterg:last : 0.16s CPU 0.18s WALL ( 160 calls) cdiaghg:chol : 0.29s CPU 0.31s WALL ( 717 calls) cdiaghg:inve : 0.21s CPU 0.19s WALL ( 717 calls) cdiaghg:para : 0.30s CPU 0.31s WALL ( 1434 calls) Called by h_psi: h_psi:vloc : 8.12s CPU 8.25s WALL ( 749 calls) h_psi:vnl : 2.31s CPU 2.37s WALL ( 749 calls) add_vuspsi : 1.33s CPU 1.31s WALL ( 749 calls) General routines calbec : 1.32s CPU 1.42s WALL ( 909 calls) fft : 0.11s CPU 0.08s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 8.96s CPU 9.02s WALL ( 129464 calls) interpolate : 0.03s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 3.70s CPU 3.65s WALL ( 129848 calls) PWSCF : 28.66s CPU 30.96s WALL This run was terminated on: 17:56:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=