Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:51:52 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 1445 865 136 Max 34 22 7 1454 890 141 Sum 1099 769 223 52205 31549 4935 bravais-lattice index = 14 lattice parameter (alat) = 7.8367 a.u. unit-cell volume = 748.5742 (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 = 258.0000 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)= 7.836694 celldm(2)= 1.000000 celldm(3)= 1.795997 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 1.795997 ) 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 0.556794 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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) Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 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 ) ( 0.8979986 ) 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 ) ( 0.8979986 ) 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 ) ( 0.8979986 ) 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 ) ( 0.8979986 ) 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 ) ( 0.8979986 ) 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 ) ( 0.8979986 ) 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 ) ( 0.8979986 ) 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 ) ( 0.8979986 ) 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 ) ( 0.8979986 ) 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 ) ( 0.8979986 ) 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 ) ( 0.8979986 ) 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 ) ( 0.8979986 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1855979), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1855979), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1855979), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1855979), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1855979), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1855979), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1855979), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 52205 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 31549 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 238, 62) NL pseudopotentials 0.37 Mb ( 119, 204) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1454) G-vector shells 0.01 Mb ( 718) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.90 Mb ( 238, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 51.99030, renormalised to 52.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 41.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 1.6 total cpu time spent up to now is 7.4 secs total energy = -435.33881529 Ry Harris-Foulkes estimate = -435.70906122 Ry estimated scf accuracy < 0.47028808 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-04, avg # of iterations = 3.1 total cpu time spent up to now is 9.6 secs total energy = -435.33423244 Ry Harris-Foulkes estimate = -436.14687512 Ry estimated scf accuracy < 2.22758855 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-04, avg # of iterations = 3.0 total cpu time spent up to now is 11.6 secs total energy = -435.62201449 Ry Harris-Foulkes estimate = -435.62934025 Ry estimated scf accuracy < 0.01575351 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-05, avg # of iterations = 5.0 total cpu time spent up to now is 14.1 secs total energy = -435.62701918 Ry Harris-Foulkes estimate = -435.62770959 Ry estimated scf accuracy < 0.00189716 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-06, avg # of iterations = 5.8 total cpu time spent up to now is 16.6 secs total energy = -435.62725053 Ry Harris-Foulkes estimate = -435.62763033 Ry estimated scf accuracy < 0.00096700 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 2.1 total cpu time spent up to now is 18.4 secs total energy = -435.62746338 Ry Harris-Foulkes estimate = -435.62754744 Ry estimated scf accuracy < 0.00029544 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-07, avg # of iterations = 2.0 total cpu time spent up to now is 20.1 secs total energy = -435.62750327 Ry Harris-Foulkes estimate = -435.62750343 Ry estimated scf accuracy < 0.00000064 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 4.2 total cpu time spent up to now is 22.9 secs total energy = -435.62750451 Ry Harris-Foulkes estimate = -435.62750455 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 2.1 total cpu time spent up to now is 24.7 secs total energy = -435.62750451 Ry Harris-Foulkes estimate = -435.62750454 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 2.1 total cpu time spent up to now is 26.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3949 PWs) bands (ev): -31.4244 -31.4244 -31.4093 -31.4093 -12.4534 -12.4534 -12.3831 -12.3831 -11.1003 -11.1003 -10.9525 -10.9525 -10.9315 -10.9315 -10.9233 -10.9233 1.3587 1.3587 2.8194 2.8194 6.4910 6.4910 6.6534 6.6534 6.8045 6.8045 6.9608 6.9608 7.1374 7.1374 7.3032 7.3032 7.5500 7.5500 7.5779 7.5779 7.6937 7.6937 7.8689 7.8689 8.1007 8.1007 10.3004 10.3004 10.3260 10.3260 11.2381 11.2381 11.4925 11.4925 11.9613 11.9613 11.9712 11.9712 12.4762 12.4762 12.4890 12.4890 12.7207 12.7207 12.7569 12.7569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1856 ( 3996 PWs) bands (ev): -31.4207 -31.4207 -31.4131 -31.4131 -12.4339 -12.4339 -12.3988 -12.3988 -11.0618 -11.0618 -10.9774 -10.9774 -10.9453 -10.9453 -10.9307 -10.9307 1.6463 1.6463 2.3469 2.3469 6.7295 6.7295 6.8830 6.8830 6.8859 6.8859 6.9357 6.9357 7.0515 7.0515 7.2621 7.2621 7.5740 7.5740 7.6394 7.6394 7.6568 7.6568 7.7821 7.7821 8.5020 8.5020 9.9259 9.9259 10.6030 10.6030 10.6272 10.6272 11.3948 11.3948 11.4140 11.4140 12.2219 12.2219 12.2859 12.2859 12.2931 12.2931 13.0853 13.0853 13.2578 13.2582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3973 PWs) bands (ev): -31.4226 -31.4226 -31.4076 -31.4076 -12.4594 -12.4594 -12.3945 -12.3945 -11.1025 -11.1025 -10.9775 -10.9775 -10.9432 -10.9432 -10.9345 -10.9345 1.6929 1.6929 2.9045 2.9045 6.6900 6.6900 6.7218 6.7218 6.8486 6.8486 6.9053 6.9053 7.1601 7.1601 7.3660 7.3660 7.5713 7.5713 7.6086 7.6086 7.7192 7.7192 7.9532 7.9532 8.0816 8.0816 9.2203 9.2203 10.2029 10.2029 10.3034 10.3034 10.6049 10.6049 10.9146 10.9146 11.2049 11.2049 12.5272 12.5272 13.0393 13.0393 13.1455 13.1455 14.0275 14.0275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5586 0.5586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1856 ( 3950 PWs) bands (ev): -31.4189 -31.4189 -31.4114 -31.4114 -12.4413 -12.4413 -12.4088 -12.4088 -11.0648 -11.0648 -10.9856 -10.9856 -10.9633 -10.9633 -10.9510 -10.9510 1.9456 1.9456 2.5365 2.5365 6.6346 6.6346 6.7880 6.7880 6.9383 6.9383 7.0692 7.0692 7.1116 7.1116 7.2826 7.2826 7.5926 7.5926 7.6788 7.6788 7.7021 7.7021 7.8452 7.8452 8.6259 8.6259 9.3904 9.3904 9.8046 9.8046 10.1797 10.1797 10.4270 10.4270 10.5883 10.5883 11.7117 11.7117 12.2338 12.2338 12.7985 12.7985 13.3417 13.3417 13.7139 13.7139 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 0.3849-0.0000 ( 3950 PWs) bands (ev): -31.4189 -31.4189 -31.4043 -31.4043 -12.4723 -12.4723 -12.4177 -12.4177 -11.1087 -11.1087 -11.0280 -11.0280 -10.9791 -10.9791 -10.9378 -10.9378 2.5613 2.5613 3.1296 3.1296 6.2532 6.2532 6.7101 6.7101 7.0130 7.0130 7.1725 7.1725 7.3444 7.3444 7.4161 7.4161 7.6057 7.6057 7.6795 7.6795 7.7356 7.7356 7.8767 7.8767 8.0881 8.0881 8.4911 8.4911 8.6756 8.6756 9.3965 9.3965 10.1730 10.1730 10.2644 10.2644 10.9417 10.9417 11.7709 11.7709 13.7592 13.7592 13.8059 13.8059 14.2131 14.2131 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 0.1466 0.1466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1856 ( 3939 PWs) bands (ev): -31.4153 -31.4153 -31.4079 -31.4079 -12.4568 -12.4568 -12.4296 -12.4296 -11.0746 -11.0746 -11.0268 -11.0268 -10.9860 -10.9860 -10.9728 -10.9728 2.7086 2.7086 2.9949 2.9949 6.2763 6.2763 6.4295 6.4295 7.1811 7.1811 7.2137 7.2137 7.3109 7.3109 7.3275 7.3275 7.6326 7.6326 7.6774 7.6774 7.8098 7.8098 7.9195 7.9195 8.0443 8.0443 8.2605 8.2605 9.3332 9.3332 9.5718 9.5718 9.9592 9.9592 10.2972 10.2972 11.0657 11.0657 11.3392 11.3392 13.6373 13.6373 13.7047 13.7047 13.9416 13.9416 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 = 0.0000-0.5774 0.0000 ( 3930 PWs) bands (ev): -31.4171 -31.4171 -31.4026 -31.4026 -12.4792 -12.4792 -12.4297 -12.4297 -11.1134 -11.1134 -11.0526 -11.0526 -10.9947 -10.9947 -10.9391 -10.9391 3.1233 3.1233 3.4431 3.4431 5.4489 5.4489 6.8916 6.8916 7.0459 7.0459 7.3648 7.3648 7.3798 7.3798 7.4682 7.4682 7.5585 7.5585 7.6346 7.6346 7.6839 7.6839 7.7822 7.7822 7.8483 7.8483 7.9720 7.9720 8.8423 8.8423 9.5715 9.5715 9.7411 9.7411 10.0514 10.0514 10.7572 10.7572 11.3622 11.3622 14.0423 14.0423 14.4388 14.4388 14.4732 14.4732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1856 ( 3932 PWs) bands (ev): -31.4135 -31.4135 -31.4062 -31.4062 -12.4650 -12.4650 -12.4403 -12.4403 -11.0827 -11.0827 -11.0498 -11.0498 -10.9995 -10.9995 -10.9741 -10.9741 3.2122 3.2122 3.3728 3.3728 5.6883 5.6883 6.3089 6.3089 7.2143 7.2143 7.3134 7.3134 7.3947 7.3947 7.4214 7.4214 7.5940 7.5940 7.6463 7.6463 7.6793 7.6793 7.7284 7.7284 7.8930 7.8930 7.9340 7.9340 9.0990 9.0990 9.6870 9.6870 10.0447 10.0447 10.1496 10.1496 10.8741 10.8741 11.0277 11.0277 13.6232 13.6232 14.0977 14.0977 14.4567 14.4567 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 0.9612 0.9612 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3943 PWs) bands (ev): -31.4198 -31.4198 -31.4051 -31.4051 -12.4689 -12.4689 -12.4117 -12.4117 -11.1059 -11.1059 -11.0138 -11.0138 -10.9718 -10.9718 -10.9391 -10.9391 2.3009 2.3009 3.0672 3.0672 6.5658 6.5658 6.6579 6.6579 6.9914 6.9914 7.0915 7.0915 7.2993 7.2993 7.4002 7.4002 7.5801 7.5801 7.6920 7.6920 7.7052 7.7052 7.9395 7.9395 8.3770 8.3770 8.4392 8.4392 8.7809 8.7809 9.5221 9.5221 9.8179 9.8179 10.4316 10.4316 11.6098 11.6098 12.0170 12.0170 13.4901 13.4901 13.7579 13.7579 13.7832 13.7832 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 = 0.1667 0.2887 0.1856 ( 3955 PWs) bands (ev): -31.4162 -31.4162 -31.4088 -31.4088 -12.4528 -12.4528 -12.4242 -12.4242 -11.0700 -11.0700 -11.0118 -11.0118 -10.9798 -10.9798 -10.9755 -10.9755 2.4826 2.4826 2.8654 2.8654 6.5037 6.5037 6.5370 6.5370 7.0794 7.0794 7.1350 7.1350 7.2954 7.2954 7.3404 7.3404 7.6087 7.6087 7.6735 7.6735 7.7890 7.7890 7.9171 7.9171 8.4343 8.4343 8.6543 8.6543 8.9323 8.9323 9.5101 9.5101 9.8504 9.8504 10.2964 10.2964 11.4088 11.4088 12.3258 12.3258 12.4512 12.4512 13.3836 13.3836 14.2708 14.2708 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 = 0.1667 0.4811-0.0000 ( 3922 PWs) bands (ev): -31.4171 -31.4171 -31.4026 -31.4026 -12.4788 -12.4788 -12.4290 -12.4290 -11.1092 -11.1092 -11.0481 -11.0481 -10.9996 -10.9996 -10.9446 -10.9446 3.1488 3.1488 3.3447 3.3447 5.9140 5.9140 6.5404 6.5404 7.1459 7.1459 7.3258 7.3258 7.3685 7.3685 7.4640 7.4640 7.5829 7.5829 7.6203 7.6203 7.7072 7.7072 7.8197 7.8197 7.8664 7.8664 7.9891 7.9891 8.8055 8.8055 9.0752 9.0752 9.2980 9.2980 9.9575 9.9575 11.7042 11.7042 11.9965 11.9965 13.3292 13.3292 13.7108 13.7108 14.3804 14.3804 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 = 0.1667 0.4811 0.1856 ( 3941 PWs) bands (ev): -31.4135 -31.4135 -31.4062 -31.4062 -12.4646 -12.4646 -12.4398 -12.4398 -11.0760 -11.0760 -11.0422 -11.0422 -11.0069 -11.0069 -10.9826 -10.9826 3.2121 3.2121 3.3112 3.3112 6.0411 6.0411 6.3412 6.3412 7.1648 7.1648 7.2405 7.2405 7.4279 7.4279 7.4597 7.4597 7.5863 7.5863 7.6463 7.6463 7.7065 7.7065 7.7896 7.7896 7.8834 7.8834 7.9336 7.9336 8.8065 8.8065 8.9097 8.9097 9.8400 9.8400 10.2827 10.2827 11.1249 11.1249 11.5541 11.5541 13.3971 13.3971 14.2755 14.2755 14.4513 14.4513 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 = 0.3333 0.5774-0.0000 ( 3948 PWs) bands (ev): -31.4162 -31.4162 -31.4017 -31.4017 -12.4820 -12.4820 -12.4343 -12.4343 -11.1060 -11.1060 -11.0555 -11.0555 -11.0136 -11.0136 -10.9512 -10.9512 3.4812 3.4812 3.5032 3.5032 6.2130 6.2130 6.2335 6.2335 6.7970 6.7970 7.2760 7.2760 7.3193 7.3193 7.4686 7.4686 7.4999 7.4999 7.6667 7.6667 7.7170 7.7170 7.8519 7.8519 7.8576 7.8576 7.9844 7.9844 8.1114 8.1114 8.8961 8.8961 9.7358 9.7358 9.7441 9.7441 12.3188 12.3188 12.3411 12.3411 13.2566 13.2566 13.4469 13.4469 13.5049 13.5049 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 = 0.3333 0.5774 0.1856 ( 3933 PWs) bands (ev): -31.4126 -31.4126 -31.4053 -31.4053 -12.4683 -12.4683 -12.4445 -12.4445 -11.0703 -11.0703 -11.0451 -11.0451 -11.0241 -11.0241 -10.9929 -10.9929 3.4888 3.4888 3.5109 3.5109 6.2164 6.2164 6.2416 6.2416 7.0721 7.0721 7.2216 7.2216 7.2605 7.2605 7.4165 7.4165 7.5117 7.5117 7.6278 7.6278 7.7978 7.7978 7.8360 7.8360 7.8664 7.8664 7.9864 7.9864 8.1000 8.1000 8.4300 8.4300 10.1177 10.1177 10.1215 10.1215 11.4645 11.4645 11.4808 11.4808 13.5841 13.5841 14.2579 14.2579 14.3838 14.3838 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 10.9178 ev ! total energy = -435.62750452 Ry Harris-Foulkes estimate = -435.62750453 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -125.45659665 Ry hartree contribution = 106.34374923 Ry xc contribution = -137.42689647 Ry ewald contribution = -279.08761945 Ry smearing contrib. (-TS) = -0.00014118 Ry convergence has been achieved in 10 iterations Writing output data file YSiCu.save init_run : 1.06s CPU 1.13s WALL ( 1 calls) electrons : 21.68s CPU 22.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.77s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 17.09s CPU 17.52s WALL ( 11 calls) sum_band : 3.50s CPU 3.54s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 1.10s CPU 1.13s WALL ( 11 calls) mix_rho : 0.01s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 322 calls) cegterg : 16.02s CPU 16.30s WALL ( 154 calls) Called by sum_band: sum_band:bec : 0.98s CPU 1.00s WALL ( 154 calls) addusdens : 0.65s CPU 0.66s WALL ( 11 calls) Called by *egterg: h_psi : 9.78s CPU 9.95s WALL ( 638 calls) s_psi : 1.08s CPU 1.04s WALL ( 638 calls) g_psi : 0.04s CPU 0.02s WALL ( 470 calls) cdiaghg : 4.26s CPU 4.42s WALL ( 610 calls) cegterg:over : 0.58s CPU 0.54s WALL ( 470 calls) cegterg:upda : 0.44s CPU 0.44s WALL ( 470 calls) cegterg:last : 0.13s CPU 0.16s WALL ( 154 calls) cdiaghg:chol : 0.21s CPU 0.26s WALL ( 610 calls) cdiaghg:inve : 0.16s CPU 0.17s WALL ( 610 calls) cdiaghg:para : 0.22s CPU 0.28s WALL ( 1220 calls) Called by h_psi: h_psi:vloc : 7.60s CPU 7.68s WALL ( 638 calls) h_psi:vnl : 2.14s CPU 2.24s WALL ( 638 calls) add_vuspsi : 1.17s CPU 1.22s WALL ( 638 calls) General routines calbec : 1.30s CPU 1.35s WALL ( 792 calls) fft : 0.07s CPU 0.07s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 8.44s CPU 8.52s WALL ( 124620 calls) interpolate : 0.03s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 3.33s CPU 3.46s WALL ( 125043 calls) PWSCF : 25.98s CPU 27.90s WALL This run was terminated on: 17:52:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=