Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:34:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 62 25 7 4534 1122 173 Max 63 26 8 4547 1147 182 Sum 2263 913 253 163493 40807 6349 bravais-lattice index = 14 lattice parameter (alat) = 8.8288 a.u. unit-cell volume = 1109.3085 (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 = 42.0000 Ry charge density cutoff = 424.0000 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)= 8.828800 celldm(2)= 1.000000 celldm(3)= 1.861301 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 1.861301 ) 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 0.537259 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Sr 10.00 87.62000 Sr( 1.00) Au 11.00 196.96660 Au( 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 ) ( 0.9306507 ) 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 ) ( 0.9306507 ) 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 ) ( 0.9306507 ) 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 ) ( 0.9306507 ) 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 ) ( 0.9306507 ) 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 ) ( 0.9306507 ) 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 ) ( 0.9306507 ) 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 ) ( 0.9306507 ) 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 ) ( 0.9306507 ) 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 ) ( 0.9306507 ) 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 ) ( 0.9306507 ) 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 ) ( 0.9306507 ) 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 0.1790862), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1790862), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1790862), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1790862), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1790862), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1790862), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1790862), 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: 163493 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 40807 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 304, 62) NL pseudopotentials 0.47 Mb ( 152, 204) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4545) G-vector shells 0.02 Mb ( 2171) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.15 Mb ( 304, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 51.98342, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 42.6 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.28E-04, avg # of iterations = 2.6 total cpu time spent up to now is 9.8 secs total energy = -349.97197465 Ry Harris-Foulkes estimate = -350.36677656 Ry estimated scf accuracy < 0.49085619 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 3.9 total cpu time spent up to now is 13.0 secs total energy = -350.08912932 Ry Harris-Foulkes estimate = -350.54857136 Ry estimated scf accuracy < 0.98515571 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 2.1 total cpu time spent up to now is 15.5 secs total energy = -350.24761739 Ry Harris-Foulkes estimate = -350.25176470 Ry estimated scf accuracy < 0.00851011 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 7.1 total cpu time spent up to now is 19.6 secs total energy = -350.25874388 Ry Harris-Foulkes estimate = -350.26030634 Ry estimated scf accuracy < 0.00514152 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-06, avg # of iterations = 3.6 total cpu time spent up to now is 22.0 secs total energy = -350.25861119 Ry Harris-Foulkes estimate = -350.25903787 Ry estimated scf accuracy < 0.00118209 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 5.4 total cpu time spent up to now is 25.2 secs total energy = -350.25886734 Ry Harris-Foulkes estimate = -350.25887244 Ry estimated scf accuracy < 0.00001932 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-08, avg # of iterations = 3.9 total cpu time spent up to now is 28.3 secs total energy = -350.25887627 Ry Harris-Foulkes estimate = -350.25887719 Ry estimated scf accuracy < 0.00000199 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 3.0 total cpu time spent up to now is 30.9 secs total energy = -350.25887661 Ry Harris-Foulkes estimate = -350.25887666 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 3.4 total cpu time spent up to now is 34.1 secs total energy = -350.25887659 Ry Harris-Foulkes estimate = -350.25887665 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 36.5 secs total energy = -350.25887659 Ry Harris-Foulkes estimate = -350.25887661 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-11, avg # of iterations = 4.0 total cpu time spent up to now is 39.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5067 PWs) bands (ev): -26.0748 -26.0748 -26.0732 -26.0732 -9.0865 -9.0865 -9.0705 -9.0705 -8.0463 -8.0463 -8.0366 -8.0366 -7.9056 -7.9056 -7.8570 -7.8570 -0.9582 -0.9582 -0.4891 -0.4891 4.0711 4.0711 4.2188 4.2188 4.3270 4.3270 4.3800 4.3800 4.3925 4.3925 5.4076 5.4076 5.6105 5.6105 5.6728 5.6728 5.7786 5.7786 5.9339 5.9339 6.0646 6.0646 6.6609 6.6609 6.7092 6.7092 7.1313 7.1313 7.9466 7.9466 8.0932 8.0932 8.2936 8.2936 11.0775 11.0775 12.0971 12.0971 12.1859 12.1859 12.5030 12.5030 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1791 ( 5104 PWs) bands (ev): -26.0744 -26.0744 -26.0736 -26.0736 -9.0825 -9.0825 -9.0744 -9.0744 -8.0439 -8.0439 -8.0390 -8.0390 -7.8937 -7.8937 -7.8694 -7.8694 -0.8493 -0.8493 -0.6158 -0.6158 4.1874 4.1874 4.2629 4.2629 4.2975 4.2975 4.3501 4.3501 4.6417 4.6417 5.3649 5.3649 5.4942 5.4942 5.6226 5.6226 5.7069 5.7069 5.7370 5.7370 6.0049 6.0049 6.0730 6.0730 7.0747 7.0747 7.4701 7.4701 7.6694 7.6694 8.0279 8.0279 9.1847 9.1847 10.5184 10.5184 12.2512 12.2512 12.6962 12.6963 12.8076 12.8101 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 0.1925-0.0000 ( 5088 PWs) bands (ev): -26.0723 -26.0723 -26.0709 -26.0709 -9.1134 -9.1134 -9.1017 -9.1017 -8.0980 -8.0980 -8.0919 -8.0919 -7.9082 -7.9082 -7.8673 -7.8673 -0.6734 -0.6734 -0.2832 -0.2832 4.1770 4.1770 4.2726 4.2726 4.3237 4.3237 4.3769 4.3769 4.5128 4.5128 5.4263 5.4263 5.5527 5.5527 5.6105 5.6105 5.7267 5.7267 5.7975 5.7975 5.9076 5.9076 6.0761 6.0761 7.1111 7.1111 7.4694 7.4694 8.0976 8.0976 8.2887 8.2887 8.3440 8.3440 10.4497 10.4497 11.4466 11.4466 12.1016 12.1016 12.2205 12.2205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1791 ( 5089 PWs) bands (ev): -26.0720 -26.0720 -26.0713 -26.0713 -9.1105 -9.1105 -9.1047 -9.1047 -8.0967 -8.0967 -8.0936 -8.0936 -7.8979 -7.8979 -7.8775 -7.8775 -0.5804 -0.5804 -0.3856 -0.3856 4.1943 4.1943 4.2609 4.2609 4.3112 4.3112 4.3410 4.3410 4.7578 4.7578 5.1536 5.1536 5.5274 5.5274 5.6494 5.6494 5.6983 5.6983 5.7797 5.7797 6.0409 6.0409 6.1083 6.1083 7.1202 7.1202 7.3207 7.3207 7.5849 7.5849 8.0312 8.0312 9.5473 9.5473 10.5113 10.5113 11.5497 11.5497 11.9028 11.9028 12.0235 12.0235 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 ( 5100 PWs) bands (ev): -26.0672 -26.0672 -26.0664 -26.0664 -9.1716 -9.1716 -9.1675 -9.1675 -8.1974 -8.1974 -8.1946 -8.1946 -7.9058 -7.9058 -7.8828 -7.8828 -0.0553 -0.0553 0.1245 0.1245 4.1712 4.1712 4.2756 4.2756 4.3473 4.3473 4.4980 4.4980 4.7492 4.7492 4.9674 4.9674 5.6352 5.6352 5.6986 5.6986 5.7363 5.7363 5.9195 5.9195 5.9653 5.9653 6.1244 6.1244 6.7495 6.7495 7.4553 7.4553 7.8034 7.8034 8.6949 8.6949 9.3127 9.3127 9.5479 9.5479 10.4949 10.4949 10.6252 10.6252 12.1511 12.1512 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 0.0000 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 0.3849 0.1791 ( 5110 PWs) bands (ev): -26.0670 -26.0670 -26.0666 -26.0666 -9.1706 -9.1706 -9.1686 -9.1686 -8.1969 -8.1969 -8.1955 -8.1955 -7.8998 -7.8998 -7.8883 -7.8883 -0.0075 -0.0075 0.0827 0.0827 4.1683 4.1683 4.2847 4.2847 4.3358 4.3358 4.4018 4.4018 4.7877 4.7877 4.9298 4.9298 5.5905 5.5905 5.7173 5.7173 5.7870 5.7870 5.8560 5.8560 6.0328 6.0328 6.1663 6.1663 6.8032 6.8032 7.5611 7.5611 8.0003 8.0003 8.4196 8.4196 8.7632 8.7632 9.6146 9.6146 11.0489 11.0489 11.2278 11.2278 11.9851 11.9854 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 0.5417 0.5417 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 ( 5102 PWs) bands (ev): -26.0646 -26.0646 -26.0643 -26.0643 -9.2040 -9.2040 -9.2007 -9.2007 -8.2444 -8.2444 -8.2403 -8.2403 -7.9004 -7.9004 -7.8918 -7.8918 0.3068 0.3068 0.3079 0.3079 4.0138 4.0138 4.2297 4.2297 4.3580 4.3580 4.5525 4.5525 4.6793 4.6793 5.3058 5.3058 5.7248 5.7248 5.8453 5.8453 6.0374 6.0374 6.1127 6.1127 6.1223 6.1223 6.2588 6.2588 6.3349 6.3349 6.3365 6.3365 8.0439 8.0439 8.9981 8.9981 9.6245 9.6245 9.6607 9.6607 9.8788 9.8788 10.2817 10.2817 11.4858 11.4858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1791 ( 5110 PWs) bands (ev): -26.0645 -26.0645 -26.0643 -26.0643 -9.2032 -9.2032 -9.2016 -9.2016 -8.2436 -8.2436 -8.2415 -8.2415 -7.8979 -7.8979 -7.8936 -7.8936 0.3110 0.3110 0.3116 0.3116 4.1599 4.1599 4.2795 4.2795 4.3521 4.3521 4.4884 4.4884 4.6524 4.6524 5.0054 5.0054 5.6208 5.6208 5.6741 5.6741 5.8002 5.8002 5.9125 5.9125 6.0982 6.0982 6.1108 6.1108 7.0927 7.0927 7.3800 7.3800 8.2487 8.2487 8.3721 8.3721 8.7157 8.7157 9.0601 9.0601 10.8089 10.8089 11.2972 11.2972 11.5707 11.5707 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 0.9750 0.9750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 5107 PWs) bands (ev): -26.0685 -26.0685 -26.0675 -26.0675 -9.1700 -9.1700 -9.1348 -9.1348 -8.1998 -8.1998 -8.1430 -8.1430 -7.9111 -7.9111 -7.8792 -7.8792 -0.2196 -0.2196 0.0291 0.0291 4.2056 4.2056 4.2963 4.2963 4.3475 4.3475 4.4437 4.4437 4.7855 4.7855 4.9741 4.9741 5.5603 5.5603 5.6733 5.6733 5.7243 5.7243 5.8654 5.8654 5.9492 5.9492 6.1051 6.1051 6.7096 6.7096 7.7705 7.7705 8.1396 8.1396 8.3334 8.3334 8.9151 8.9151 9.1687 9.1687 11.0876 11.0876 11.5008 11.5008 12.1322 12.1323 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 0.9985 0.9985 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 0.1791 ( 5093 PWs) bands (ev): -26.0683 -26.0683 -26.0678 -26.0678 -9.1699 -9.1699 -9.1350 -9.1350 -8.2001 -8.2001 -8.1432 -8.1432 -7.9050 -7.9050 -7.8848 -7.8848 -0.1575 -0.1575 -0.0305 -0.0305 4.2146 4.2146 4.2443 4.2443 4.3375 4.3375 4.3749 4.3749 4.8665 4.8665 4.9424 4.9424 5.5790 5.5790 5.6114 5.6114 5.8080 5.8080 5.8773 5.8773 6.0188 6.0188 6.1367 6.1367 6.9543 6.9543 7.3774 7.3774 7.7433 7.7433 8.1560 8.1560 9.3900 9.3900 9.7327 9.7327 10.9080 10.9080 11.4918 11.4918 12.0460 12.0460 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 ( 5101 PWs) bands (ev): -26.0646 -26.0646 -26.0642 -26.0642 -9.2325 -9.2325 -9.1627 -9.1627 -8.2978 -8.2978 -8.1893 -8.1893 -7.9152 -7.9152 -7.8882 -7.8882 0.2702 0.2702 0.3547 0.3547 4.1265 4.1265 4.2872 4.2872 4.3445 4.3445 4.5473 4.5473 4.7380 4.7380 5.2638 5.2638 5.5284 5.5284 5.7622 5.7622 5.8916 5.8916 6.0354 6.0354 6.1084 6.1084 6.1860 6.1860 6.5414 6.5414 7.1147 7.1147 7.7780 7.7780 8.2804 8.2804 8.4466 8.4466 9.9549 9.9549 10.3313 10.3313 11.2493 11.2493 11.4712 11.4712 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 0.1400 0.1400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1791 ( 5105 PWs) bands (ev): -26.0646 -26.0646 -26.0643 -26.0643 -9.2325 -9.2325 -9.1627 -9.1627 -8.2980 -8.2980 -8.1894 -8.1894 -7.9140 -7.9140 -7.8889 -7.8889 0.2826 0.2826 0.3506 0.3506 4.1978 4.1978 4.2876 4.2876 4.3608 4.3608 4.4970 4.4970 4.7940 4.7940 5.0492 5.0492 5.4994 5.4994 5.6542 5.6542 5.8730 5.8730 5.9571 5.9571 6.0656 6.0656 6.1384 6.1384 6.9657 6.9657 7.4114 7.4114 7.5257 7.5257 8.0943 8.0943 8.9712 8.9712 9.6262 9.6262 10.5107 10.5107 11.2367 11.2367 11.4305 11.4305 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 ( 5121 PWs) bands (ev): -26.0633 -26.0633 -26.0631 -26.0631 -9.2612 -9.2612 -9.1554 -9.1554 -8.3500 -8.3500 -8.1864 -8.1864 -7.9267 -7.9267 -7.8900 -7.8900 0.4110 0.4110 0.5067 0.5067 4.2258 4.2258 4.2909 4.2909 4.3383 4.3383 4.5223 4.5223 4.9104 4.9104 5.2216 5.2216 5.6418 5.6418 5.7646 5.7646 5.8393 5.8393 6.0442 6.0442 6.0681 6.0681 6.2412 6.2412 7.3112 7.3112 7.3208 7.3208 7.3661 7.3661 7.4151 7.4151 7.4182 7.4182 10.3916 10.3916 10.8659 10.8659 11.0390 11.0390 11.0619 11.0619 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 = 0.3333 0.5774 0.1791 ( 5124 PWs) bands (ev): -26.0633 -26.0633 -26.0631 -26.0631 -9.2613 -9.2613 -9.1554 -9.1554 -8.3503 -8.3503 -8.1864 -8.1864 -7.9266 -7.9266 -7.8897 -7.8897 0.4150 0.4150 0.5106 0.5106 4.1956 4.1956 4.2650 4.2650 4.4425 4.4425 4.5455 4.5455 5.0837 5.0837 5.2043 5.2043 5.5119 5.5119 5.6284 5.6284 5.8789 5.8789 5.9306 5.9306 6.0326 6.0326 6.1415 6.1415 6.5505 6.5505 6.6918 6.6918 8.1753 8.1753 8.2288 8.2288 8.3173 8.3173 9.7518 9.7518 10.7497 10.7497 10.9418 10.9418 11.1328 11.1328 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4219 ev ! total energy = -350.25887660 Ry Harris-Foulkes estimate = -350.25887660 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -41.11257604 Ry hartree contribution = 53.27447467 Ry xc contribution = -125.18579445 Ry ewald contribution = -237.23472039 Ry smearing contrib. (-TS) = -0.00026039 Ry convergence has been achieved in 11 iterations Writing output data file SrSbAu.save init_run : 1.29s CPU 1.44s WALL ( 1 calls) electrons : 32.19s CPU 35.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.69s CPU 0.72s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 24.41s CPU 24.80s WALL ( 12 calls) sum_band : 5.42s CPU 6.74s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 2.36s CPU 3.69s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 350 calls) cegterg : 22.89s CPU 23.28s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.09s WALL ( 168 calls) addusdens : 1.72s CPU 2.99s WALL ( 12 calls) Called by *egterg: h_psi : 13.70s CPU 13.90s WALL ( 829 calls) s_psi : 1.31s CPU 1.32s WALL ( 829 calls) g_psi : 0.05s CPU 0.03s WALL ( 647 calls) cdiaghg : 6.32s CPU 6.09s WALL ( 801 calls) cegterg:over : 0.82s CPU 0.87s WALL ( 647 calls) cegterg:upda : 0.54s CPU 0.74s WALL ( 647 calls) cegterg:last : 0.20s CPU 0.25s WALL ( 176 calls) cdiaghg:chol : 0.39s CPU 0.36s WALL ( 801 calls) cdiaghg:inve : 0.16s CPU 0.23s WALL ( 801 calls) cdiaghg:para : 0.34s CPU 0.39s WALL ( 1602 calls) Called by h_psi: h_psi:vloc : 10.82s CPU 11.03s WALL ( 829 calls) h_psi:vnl : 2.84s CPU 2.82s WALL ( 829 calls) add_vuspsi : 1.59s CPU 1.53s WALL ( 829 calls) General routines calbec : 1.70s CPU 1.71s WALL ( 997 calls) fft : 0.46s CPU 0.48s WALL ( 366 calls) ffts : 0.02s CPU 0.02s WALL ( 96 calls) fftw : 11.40s CPU 11.67s WALL ( 141756 calls) interpolate : 0.06s CPU 0.07s WALL ( 96 calls) Parallel routines fft_scatter : 4.86s CPU 4.95s WALL ( 142218 calls) PWSCF : 37.03s CPU 41.10s WALL This run was terminated on: 13:35:30 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=