Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:24: 7 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 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 41 28 8 2263 1316 202 Max 42 29 9 2268 1339 209 Sum 1483 1039 301 81521 47751 7345 bravais-lattice index = 14 lattice parameter (alat) = 8.9989 a.u. unit-cell volume = 1130.7244 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.998875 celldm(2)= 1.000000 celldm(3)= 1.791684 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 1.791684 ) 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 0.558134 ) 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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) Ag 11.00 107.86820 Ag( 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 ) ( 0.8958421 ) 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 ) ( 0.8958421 ) 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 ) ( 0.8958421 ) 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 ) ( 0.8958421 ) 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 ) ( 0.8958421 ) 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 ) ( 0.8958421 ) 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 ) ( 0.8958421 ) 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 ) ( 0.8958421 ) 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 ) ( 0.8958421 ) 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 ) ( 0.8958421 ) 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 ) ( 0.8958421 ) 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 ) ( 0.8958421 ) 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 0.1860447), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1860447), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1860447), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1860447), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1860447), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1860447), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1860447), 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: 81521 G-vectors FFT dimensions: ( 48, 48, 90) Smooth grid: 47751 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 338, 62) NL pseudopotentials 0.53 Mb ( 169, 204) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2265) G-vector shells 0.01 Mb ( 1053) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 338, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 51.98284, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 52.7 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 = 2.03E-04, avg # of iterations = 5.8 total cpu time spent up to now is 10.1 secs total energy = -348.69284915 Ry Harris-Foulkes estimate = -348.75570477 Ry estimated scf accuracy < 0.11282886 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 3.1 total cpu time spent up to now is 12.5 secs total energy = -348.70914688 Ry Harris-Foulkes estimate = -348.73811392 Ry estimated scf accuracy < 0.04837014 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-05, avg # of iterations = 3.0 total cpu time spent up to now is 14.9 secs total energy = -348.72175531 Ry Harris-Foulkes estimate = -348.72607348 Ry estimated scf accuracy < 0.00949863 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17.3 secs total energy = -348.72394094 Ry Harris-Foulkes estimate = -348.72405978 Ry estimated scf accuracy < 0.00046170 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-07, avg # of iterations = 4.9 total cpu time spent up to now is 20.0 secs total energy = -348.72403863 Ry Harris-Foulkes estimate = -348.72404120 Ry estimated scf accuracy < 0.00001519 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.3 total cpu time spent up to now is 22.3 secs total energy = -348.72404271 Ry Harris-Foulkes estimate = -348.72404266 Ry estimated scf accuracy < 0.00000023 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-10, avg # of iterations = 4.0 total cpu time spent up to now is 25.4 secs total energy = -348.72404287 Ry Harris-Foulkes estimate = -348.72404288 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-11, avg # of iterations = 2.5 total cpu time spent up to now is 27.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5939 PWs) bands (ev): -26.7912 -26.7912 -26.7894 -26.7894 -9.7814 -9.7814 -9.7636 -9.7636 -8.7094 -8.7094 -8.6997 -8.6997 -8.6406 -8.6406 -8.5948 -8.5948 -1.3760 -1.3760 -0.9456 -0.9456 3.5119 3.5119 3.5359 3.5359 3.6334 3.6334 3.6671 3.6671 3.8552 3.8552 4.0187 4.0187 4.1249 4.1249 4.1612 4.1612 4.1884 4.1884 4.2676 4.2676 4.8145 4.8145 6.1364 6.1364 6.5333 6.5333 6.9299 6.9299 6.9730 6.9730 7.2801 7.2801 7.5867 7.5867 10.3890 10.3890 11.3289 11.3291 11.5131 11.5131 11.6303 11.6711 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 0.0000 0.1860 ( 5975 PWs) bands (ev): -26.7907 -26.7907 -26.7899 -26.7899 -9.7769 -9.7769 -9.7681 -9.7681 -8.7070 -8.7070 -8.7022 -8.7022 -8.6294 -8.6294 -8.6065 -8.6065 -1.2738 -1.2738 -1.0590 -1.0590 3.5595 3.5595 3.5729 3.5729 3.6234 3.6234 3.6390 3.6390 3.9661 3.9661 4.0642 4.0642 4.1077 4.1077 4.1427 4.1427 4.1595 4.1595 4.1865 4.1865 4.9884 4.9884 5.7636 5.7636 6.3920 6.3920 6.7222 6.7222 6.7468 6.7468 7.0912 7.0912 8.9843 8.9843 10.1273 10.1273 11.6722 11.6723 11.7065 11.7066 11.7976 11.8013 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 ( 5955 PWs) bands (ev): -26.7893 -26.7893 -26.7878 -26.7878 -9.8009 -9.8009 -9.7869 -9.7869 -8.7509 -8.7509 -8.7438 -8.7438 -8.6434 -8.6434 -8.6042 -8.6042 -1.1316 -1.1316 -0.7661 -0.7661 3.5551 3.5551 3.5976 3.5976 3.6358 3.6358 3.6577 3.6577 3.9515 3.9515 4.0654 4.0654 4.1387 4.1387 4.1559 4.1559 4.1759 4.1759 4.2550 4.2550 4.8568 4.8568 5.4595 5.4595 6.4661 6.4661 6.5959 6.5959 7.3130 7.3130 7.4873 7.4873 8.0223 8.0223 10.1892 10.1892 10.5942 10.5942 11.2973 11.2973 11.4449 11.4449 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 0.1860 ( 5971 PWs) bands (ev): -26.7889 -26.7889 -26.7882 -26.7882 -9.7974 -9.7974 -9.7904 -9.7904 -8.7494 -8.7494 -8.7458 -8.7458 -8.6334 -8.6334 -8.6139 -8.6139 -1.0425 -1.0425 -0.8598 -0.8598 3.5734 3.5734 3.5920 3.5920 3.6297 3.6297 3.6423 3.6423 4.0032 4.0032 4.0660 4.0660 4.1158 4.1158 4.1528 4.1528 4.1805 4.1805 4.1968 4.1968 5.0482 5.0482 5.4460 5.4460 6.3714 6.3714 6.5435 6.5435 6.8551 6.8551 7.1340 7.1340 9.2596 9.2596 10.3145 10.3145 10.9317 10.9317 11.0106 11.0106 11.4038 11.4038 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 ( 5953 PWs) bands (ev): -26.7856 -26.7856 -26.7846 -26.7846 -9.8421 -9.8421 -9.8358 -9.8358 -8.8319 -8.8319 -8.8288 -8.8288 -8.6424 -8.6424 -8.6188 -8.6188 -0.6014 -0.6014 -0.4114 -0.4114 3.5577 3.5577 3.6117 3.6117 3.6405 3.6405 3.7603 3.7603 3.9494 3.9494 4.1200 4.1200 4.1667 4.1667 4.2190 4.2190 4.2797 4.2797 4.2920 4.2920 4.9351 4.9351 5.1105 5.1105 5.8481 5.8481 6.8110 6.8110 7.1062 7.1062 7.8090 7.8090 8.9220 8.9220 9.2464 9.2464 9.8203 9.8203 10.0417 10.0417 11.3399 11.3399 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 0.8627 0.8627 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 0.1860 ( 5956 PWs) bands (ev): -26.7853 -26.7853 -26.7849 -26.7849 -9.8406 -9.8406 -9.8375 -9.8375 -8.8314 -8.8314 -8.8299 -8.8299 -8.6361 -8.6361 -8.6243 -8.6243 -0.5500 -0.5500 -0.4546 -0.4546 3.5657 3.5657 3.6187 3.6187 3.6493 3.6493 3.7076 3.7076 3.9939 3.9939 4.0857 4.0857 4.1621 4.1621 4.1931 4.1931 4.2376 4.2376 4.2531 4.2531 4.8958 4.8958 5.1644 5.1644 6.0482 6.0482 6.7450 6.7450 7.2257 7.2257 7.5734 7.5734 8.5511 8.5511 9.3629 9.3629 10.2944 10.2944 10.7435 10.7435 11.2725 11.2725 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 ( 5986 PWs) bands (ev): -26.7836 -26.7836 -26.7832 -26.7832 -9.8627 -9.8627 -9.8626 -9.8626 -8.8704 -8.8704 -8.8681 -8.8681 -8.6389 -8.6389 -8.6271 -8.6271 -0.2899 -0.2899 -0.2556 -0.2556 3.4954 3.4954 3.5785 3.5785 3.6524 3.6524 3.8036 3.8036 3.8788 3.8788 4.1322 4.1322 4.1815 4.1815 4.2560 4.2560 4.3315 4.3315 4.4555 4.4555 4.9112 4.9112 5.4863 5.4863 5.7826 5.7826 6.0005 6.0005 7.2981 7.2981 8.1555 8.1555 9.0551 9.0551 9.1256 9.1256 9.5371 9.5371 9.5816 9.5816 10.7827 10.7827 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 0.1860 ( 5964 PWs) bands (ev): -26.7835 -26.7835 -26.7833 -26.7833 -9.8628 -9.8628 -9.8627 -9.8627 -8.8701 -8.8701 -8.8690 -8.8690 -8.6355 -8.6355 -8.6296 -8.6296 -0.2756 -0.2756 -0.2584 -0.2584 3.5805 3.5805 3.6112 3.6112 3.6552 3.6552 3.7597 3.7597 3.9475 3.9475 4.1486 4.1486 4.1645 4.1645 4.2212 4.2212 4.2657 4.2657 4.3202 4.3202 4.7905 4.7905 4.9876 4.9876 6.2279 6.2279 6.6852 6.6852 7.4646 7.4646 7.8529 7.8529 8.0995 8.0995 8.9050 8.9050 10.0913 10.0913 10.6562 10.6562 10.9503 10.9504 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 0.2000 0.2000 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 ( 5950 PWs) bands (ev): -26.7865 -26.7865 -26.7854 -26.7854 -9.8402 -9.8402 -9.8133 -9.8133 -8.8311 -8.8311 -8.7868 -8.7868 -8.6470 -8.6470 -8.6159 -8.6159 -0.7422 -0.7422 -0.4948 -0.4948 3.5548 3.5548 3.6350 3.6350 3.6384 3.6384 3.7178 3.7178 4.0198 4.0198 4.0869 4.0869 4.1485 4.1485 4.1910 4.1910 4.2180 4.2180 4.2959 4.2959 5.0145 5.0145 5.0787 5.0787 5.8732 5.8732 7.0078 7.0078 7.3447 7.3447 7.3831 7.3831 8.6777 8.6777 8.7997 8.7997 10.5410 10.5410 10.8522 10.8522 11.2125 11.2125 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 0.1860 ( 5958 PWs) bands (ev): -26.7863 -26.7863 -26.7857 -26.7857 -9.8398 -9.8398 -9.8139 -9.8139 -8.8314 -8.8314 -8.7871 -8.7871 -8.6406 -8.6406 -8.6216 -8.6216 -0.6789 -0.6789 -0.5530 -0.5530 3.5749 3.5749 3.6075 3.6075 3.6468 3.6468 3.6823 3.6823 4.0254 4.0254 4.0465 4.0465 4.1443 4.1443 4.1670 4.1670 4.2260 4.2260 4.2623 4.2623 5.0857 5.0857 5.1352 5.1352 6.1522 6.1522 6.6244 6.6244 7.0281 7.0281 7.3210 7.3210 9.0956 9.0956 9.3501 9.3501 10.3396 10.3396 10.8099 10.8099 11.3834 11.3834 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 ( 5957 PWs) bands (ev): -26.7836 -26.7836 -26.7831 -26.7831 -9.8858 -9.8858 -9.8342 -9.8342 -8.9095 -8.9095 -8.8249 -8.8249 -8.6518 -8.6518 -8.6262 -8.6262 -0.3160 -0.3160 -0.2215 -0.2215 3.5404 3.5404 3.6055 3.6055 3.6451 3.6451 3.7862 3.7862 3.9177 3.9177 4.1148 4.1148 4.1772 4.1772 4.2382 4.2382 4.2882 4.2882 4.4071 4.4071 5.0078 5.0078 5.5269 5.5269 5.8120 5.8120 6.5224 6.5224 6.9688 6.9688 7.5139 7.5139 7.8357 7.8357 9.4698 9.4698 9.7756 9.7756 10.5187 10.5187 10.9336 10.9336 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 0.4686 0.4686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1860 ( 5955 PWs) bands (ev): -26.7835 -26.7835 -26.7832 -26.7832 -9.8859 -9.8859 -9.8343 -9.8343 -8.9100 -8.9100 -8.8250 -8.8250 -8.6501 -8.6501 -8.6271 -8.6271 -0.2965 -0.2965 -0.2298 -0.2298 3.5659 3.5659 3.6096 3.6096 3.6735 3.6735 3.7587 3.7587 3.9662 3.9662 4.0944 4.0944 4.1558 4.1558 4.2434 4.2434 4.2685 4.2685 4.3591 4.3591 4.9414 4.9414 5.1406 5.1406 6.1895 6.1895 6.6214 6.6214 6.9345 6.9345 7.3197 7.3197 8.4707 8.4707 9.2898 9.2898 9.8588 9.8588 10.5261 10.5261 10.7290 10.7290 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 ( 5964 PWs) bands (ev): -26.7826 -26.7826 -26.7824 -26.7824 -9.9077 -9.9077 -9.8298 -9.8298 -8.9487 -8.9487 -8.8198 -8.8198 -8.6639 -8.6639 -8.6295 -8.6295 -0.1859 -0.1859 -0.1016 -0.1016 3.5986 3.5986 3.6019 3.6019 3.6260 3.6260 3.7666 3.7666 3.9740 3.9740 4.0395 4.0395 4.2139 4.2139 4.2355 4.2355 4.2925 4.2925 4.3723 4.3723 5.2239 5.2239 6.1685 6.1685 6.3236 6.3236 6.4834 6.4834 6.5059 6.5059 6.6661 6.6661 6.7562 6.7562 9.8387 9.8387 10.2982 10.2982 10.3194 10.3194 10.3385 10.3386 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 0.1860 ( 5949 PWs) bands (ev): -26.7826 -26.7826 -26.7824 -26.7824 -9.9078 -9.9078 -9.8299 -9.8299 -8.9492 -8.9492 -8.8198 -8.8198 -8.6637 -8.6637 -8.6289 -8.6289 -0.1802 -0.1802 -0.0959 -0.0959 3.5472 3.5472 3.5794 3.5794 3.7288 3.7288 3.7775 3.7775 3.9543 3.9543 4.0868 4.0868 4.1790 4.1790 4.2711 4.2711 4.3199 4.3199 4.3903 4.3903 5.3295 5.3295 5.5998 5.5998 5.6946 5.6946 5.8087 5.8087 7.1178 7.1178 7.2618 7.2618 8.0319 8.0319 9.4605 9.4605 10.2246 10.2246 10.2552 10.2552 10.3616 10.3616 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 7.8340 ev ! total energy = -348.72404288 Ry Harris-Foulkes estimate = -348.72404288 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -76.87221380 Ry hartree contribution = 70.55536294 Ry xc contribution = -106.34812022 Ry ewald contribution = -236.05881817 Ry smearing contrib. (-TS) = -0.00025363 Ry convergence has been achieved in 8 iterations Writing output data file SrAgSb.save init_run : 1.13s CPU 1.23s WALL ( 1 calls) electrons : 22.98s CPU 23.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.78s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 18.30s CPU 18.55s WALL ( 9 calls) sum_band : 3.58s CPU 3.63s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 1.11s CPU 1.15s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.08s WALL ( 266 calls) cegterg : 17.02s CPU 17.23s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.82s WALL ( 126 calls) addusdens : 0.84s CPU 0.85s WALL ( 9 calls) Called by *egterg: h_psi : 10.12s CPU 10.28s WALL ( 628 calls) s_psi : 0.96s CPU 1.01s WALL ( 628 calls) g_psi : 0.03s CPU 0.03s WALL ( 488 calls) cdiaghg : 4.56s CPU 4.59s WALL ( 600 calls) cegterg:over : 0.70s CPU 0.66s WALL ( 488 calls) cegterg:upda : 0.56s CPU 0.60s WALL ( 488 calls) cegterg:last : 0.13s CPU 0.17s WALL ( 126 calls) cdiaghg:chol : 0.27s CPU 0.27s WALL ( 600 calls) cdiaghg:inve : 0.19s CPU 0.17s WALL ( 600 calls) cdiaghg:para : 0.31s CPU 0.29s WALL ( 1200 calls) Called by h_psi: h_psi:vloc : 7.90s CPU 8.09s WALL ( 628 calls) h_psi:vnl : 2.19s CPU 2.14s WALL ( 628 calls) add_vuspsi : 1.20s CPU 1.15s WALL ( 628 calls) General routines calbec : 1.30s CPU 1.31s WALL ( 754 calls) fft : 0.11s CPU 0.11s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 8.69s CPU 8.84s WALL ( 104236 calls) interpolate : 0.03s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 3.53s CPU 3.55s WALL ( 104581 calls) PWSCF : 27.67s CPU 29.08s WALL This run was terminated on: 18:24:36 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=