Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:15:11 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 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 36 25 7 1984 1153 177 Max 38 26 8 1989 1178 186 Sum 1333 931 265 71529 41977 6445 bravais-lattice index = 14 lattice parameter (alat) = 8.5586 a.u. unit-cell volume = 993.8909 (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)= 8.558569 celldm(2)= 1.000000 celldm(3)= 1.830647 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 1.830647 ) 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 0.546255 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 As 5.00 74.92160 As( 1.00) Sr 10.00 87.62000 Sr( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 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 0.1820850), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1820850), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1820850), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1820850), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1820850), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1820850), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1820850), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1820850), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1820850), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1820850), wk = 0.1111111 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 = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 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 = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 71529 G-vectors FFT dimensions: ( 45, 45, 81) Smooth grid: 41977 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 306, 62) NL pseudopotentials 0.38 Mb ( 153, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 1989) G-vector shells 0.01 Mb ( 979) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.16 Mb ( 306, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.98355, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 47.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 4.7 total cpu time spent up to now is 9.4 secs total energy = -350.23281116 Ry Harris-Foulkes estimate = -350.28655891 Ry estimated scf accuracy < 0.09783009 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 3.5 total cpu time spent up to now is 12.2 secs total energy = -350.24858201 Ry Harris-Foulkes estimate = -350.28657327 Ry estimated scf accuracy < 0.06816807 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.4 total cpu time spent up to now is 14.6 secs total energy = -350.26493153 Ry Harris-Foulkes estimate = -350.26776805 Ry estimated scf accuracy < 0.00583805 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 3.8 total cpu time spent up to now is 17.3 secs total energy = -350.26666289 Ry Harris-Foulkes estimate = -350.26709347 Ry estimated scf accuracy < 0.00125456 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 3.4 total cpu time spent up to now is 19.8 secs total energy = -350.26684844 Ry Harris-Foulkes estimate = -350.26685408 Ry estimated scf accuracy < 0.00001448 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 3.9 total cpu time spent up to now is 22.8 secs total energy = -350.26685788 Ry Harris-Foulkes estimate = -350.26685852 Ry estimated scf accuracy < 0.00000177 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-09, avg # of iterations = 3.3 total cpu time spent up to now is 25.4 secs total energy = -350.26685791 Ry Harris-Foulkes estimate = -350.26685862 Ry estimated scf accuracy < 0.00000228 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-09, avg # of iterations = 2.5 total cpu time spent up to now is 27.4 secs total energy = -350.26685816 Ry Harris-Foulkes estimate = -350.26685822 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 3.8 total cpu time spent up to now is 30.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5241 PWs) bands (ev): -26.3352 -26.3352 -26.3267 -26.3267 -9.1889 -9.1889 -9.1265 -9.1265 -8.1269 -8.1269 -7.9842 -7.9842 -7.9804 -7.9804 -7.9585 -7.9585 -1.9890 -1.9890 -1.4786 -1.4786 3.2299 3.2299 3.3607 3.3607 3.5537 3.5537 3.7024 3.7024 3.9045 3.9045 4.1214 4.1214 4.3469 4.3469 4.4177 4.4177 4.5178 4.5178 4.7909 4.7909 5.2653 5.2653 8.1928 8.1928 8.5552 8.5552 8.6073 8.6073 9.1705 9.1705 9.4117 9.4117 9.5118 9.5118 9.9431 9.9431 10.7027 10.7027 11.2953 11.2953 11.3287 11.3287 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 0.9754 0.9754 0.0246 0.0246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1821 ( 5230 PWs) bands (ev): -26.3331 -26.3331 -26.3288 -26.3288 -9.1716 -9.1716 -9.1404 -9.1404 -8.0948 -8.0948 -8.0235 -8.0235 -7.9750 -7.9750 -7.9640 -7.9640 -1.8655 -1.8655 -1.6109 -1.6109 3.2626 3.2626 3.3280 3.3280 3.5906 3.5906 3.6648 3.6648 3.9383 3.9383 4.0402 4.0402 4.3871 4.3871 4.4445 4.4445 4.4725 4.4725 4.5615 4.5615 5.9771 5.9771 7.2045 7.2045 8.7255 8.7255 8.7853 8.7853 9.1331 9.1331 9.2178 9.2178 9.7387 9.7387 9.9332 9.9332 11.3767 11.3767 11.5906 11.5906 11.6382 11.6382 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 ( 5206 PWs) bands (ev): -26.3340 -26.3340 -26.3256 -26.3256 -9.1915 -9.1915 -9.1372 -9.1372 -8.1246 -8.1246 -8.0079 -8.0079 -7.9849 -7.9849 -7.9757 -7.9757 -1.8228 -1.8228 -1.4547 -1.4547 3.3325 3.3325 3.3684 3.3684 3.6523 3.6523 3.7280 3.7280 3.9322 3.9322 4.0443 4.0443 4.3432 4.3432 4.4092 4.4092 4.4585 4.4585 4.7642 4.7642 5.7794 5.7794 7.2383 7.2383 7.5796 7.5796 8.1211 8.1211 8.3223 8.3223 8.5778 8.5778 10.1822 10.1822 10.6721 10.6721 11.2924 11.2924 11.5776 11.5776 12.2813 12.2813 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 0.1821 ( 5245 PWs) bands (ev): -26.3319 -26.3319 -26.3277 -26.3277 -9.1764 -9.1764 -9.1492 -9.1492 -8.0945 -8.0945 -8.0297 -8.0297 -7.9932 -7.9932 -7.9821 -7.9821 -1.7310 -1.7310 -1.5469 -1.5469 3.3392 3.3392 3.3571 3.3571 3.6670 3.6670 3.7060 3.7060 3.9421 3.9421 3.9935 3.9935 4.3470 4.3470 4.3849 4.3849 4.5079 4.5079 4.6395 4.6395 6.2753 6.2753 7.0385 7.0385 7.5162 7.5162 7.9837 7.9837 8.3888 8.3888 8.5158 8.5158 10.4586 10.4586 10.8623 10.8623 11.0857 11.0857 11.6125 11.6125 12.0835 12.0835 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 ( 5236 PWs) bands (ev): -26.3314 -26.3314 -26.3233 -26.3233 -9.1982 -9.1982 -9.1592 -9.1592 -8.1214 -8.1214 -8.0582 -8.0582 -8.0072 -8.0072 -7.9874 -7.9874 -1.4925 -1.4925 -1.3716 -1.3716 3.4407 3.4407 3.5845 3.5845 3.8069 3.8069 3.8648 3.8648 3.9678 3.9678 4.0488 4.0488 4.3190 4.3190 4.3789 4.3789 4.5083 4.5083 4.7158 4.7158 5.6518 5.6518 6.1454 6.1454 6.7665 6.7665 7.4553 7.4553 7.7944 7.7944 7.9916 7.9916 9.9224 9.9224 10.6137 10.6137 11.1788 11.1788 12.6068 12.6068 12.9325 12.9325 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 0.1821 ( 5249 PWs) bands (ev): -26.3294 -26.3294 -26.3253 -26.3253 -9.1870 -9.1870 -9.1676 -9.1676 -8.0971 -8.0971 -8.0600 -8.0600 -8.0135 -8.0135 -8.0086 -8.0086 -1.4597 -1.4597 -1.3992 -1.3992 3.4752 3.4752 3.5474 3.5474 3.8168 3.8168 3.8459 3.8459 3.9699 3.9699 4.0085 4.0085 4.3276 4.3276 4.3561 4.3561 4.5639 4.5639 4.6606 4.6606 5.7201 5.7201 5.9339 5.9339 7.2717 7.2717 7.5378 7.5378 7.7080 7.7080 7.9332 7.9332 10.1209 10.1209 10.2795 10.2795 11.1200 11.1200 11.5674 11.5674 12.9404 12.9407 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 ( 5242 PWs) bands (ev): -26.3301 -26.3301 -26.3222 -26.3222 -9.2022 -9.2022 -9.1704 -9.1704 -8.1214 -8.1214 -8.0817 -8.0817 -8.0205 -8.0205 -7.9885 -7.9885 -1.4026 -1.4026 -1.2349 -1.2349 3.6312 3.6312 3.7787 3.7787 3.8024 3.8024 3.8742 3.8742 4.0199 4.0199 4.2338 4.2338 4.3423 4.3423 4.4038 4.4038 4.4290 4.4290 4.6121 4.6121 5.0334 5.0334 5.4558 5.4558 6.9805 6.9805 7.5065 7.5065 7.6071 7.6071 7.6844 7.6844 9.7152 9.7152 10.0875 10.0875 11.6648 11.6648 12.8541 12.8541 12.9789 12.9789 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 0.1821 ( 5238 PWs) bands (ev): -26.3281 -26.3281 -26.3241 -26.3241 -9.1929 -9.1929 -9.1771 -9.1771 -8.1013 -8.1013 -8.0796 -8.0796 -8.0252 -8.0252 -8.0108 -8.0108 -1.3602 -1.3602 -1.2763 -1.2763 3.6843 3.6843 3.7569 3.7569 3.8169 3.8169 3.8606 3.8606 4.0478 4.0478 4.1498 4.1498 4.3653 4.3653 4.3910 4.3910 4.4816 4.4816 4.5710 4.5710 5.0892 5.0892 5.2837 5.2837 7.1044 7.1044 7.3680 7.3680 7.8177 7.8177 7.9318 7.9318 9.9069 9.9069 9.9557 9.9557 11.2077 11.2077 11.3612 11.3612 13.6382 13.6387 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 0.2887-0.0000 ( 5233 PWs) bands (ev): -26.3320 -26.3320 -26.3239 -26.3239 -9.1963 -9.1963 -9.1534 -9.1534 -8.1212 -8.1212 -8.0432 -8.0432 -8.0008 -8.0008 -7.9898 -7.9898 -1.5655 -1.5655 -1.4072 -1.4072 3.3858 3.3858 3.5084 3.5084 3.8097 3.8097 3.8289 3.8289 3.9617 3.9617 4.0202 4.0202 4.3276 4.3276 4.3683 4.3683 4.4958 4.4958 4.7422 4.7422 6.2803 6.2803 6.3535 6.3535 6.4832 6.4832 7.4503 7.4503 7.6766 7.6766 8.0482 8.0482 10.8861 10.8861 10.9447 10.9447 11.2014 11.2014 11.5349 11.5349 12.6109 12.6109 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 0.1821 ( 5235 PWs) bands (ev): -26.3300 -26.3300 -26.3259 -26.3259 -9.1842 -9.1842 -9.1627 -9.1627 -8.0946 -8.0946 -8.0471 -8.0471 -8.0111 -8.0111 -8.0076 -8.0076 -1.5232 -1.5232 -1.4440 -1.4440 3.4120 3.4120 3.4794 3.4794 3.8026 3.8026 3.8135 3.8135 3.9529 3.9529 4.0019 4.0019 4.3197 4.3197 4.3516 4.3516 4.5594 4.5594 4.6719 4.6719 6.1994 6.1994 6.2747 6.2747 7.0173 7.0173 7.4473 7.4473 7.6882 7.6882 7.9550 7.9550 10.4831 10.4831 10.9983 10.9983 11.3855 11.3855 11.4932 11.4932 11.9482 11.9482 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 ( 5240 PWs) bands (ev): -26.3301 -26.3301 -26.3222 -26.3222 -9.2019 -9.2019 -9.1695 -9.1695 -8.1177 -8.1177 -8.0753 -8.0753 -8.0249 -8.0249 -7.9962 -7.9962 -1.3633 -1.3633 -1.2789 -1.2789 3.5748 3.5748 3.6930 3.6930 3.8429 3.8429 3.9842 3.9842 4.0453 4.0453 4.2099 4.2099 4.2973 4.2973 4.3881 4.3881 4.5062 4.5062 4.7147 4.7147 5.2348 5.2348 5.5158 5.5158 6.6102 6.6102 6.9145 6.9145 7.3636 7.3636 7.8806 7.8806 10.4729 10.4729 10.8319 10.8319 11.7490 11.7490 11.9855 11.9855 12.7212 12.7212 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 0.1821 ( 5239 PWs) bands (ev): -26.3281 -26.3281 -26.3241 -26.3241 -9.1925 -9.1925 -9.1764 -9.1764 -8.0952 -8.0952 -8.0708 -8.0708 -8.0320 -8.0320 -8.0208 -8.0208 -1.3410 -1.3410 -1.2984 -1.2984 3.6086 3.6086 3.6743 3.6743 3.8315 3.8315 3.9635 3.9635 4.0568 4.0568 4.1884 4.1884 4.2967 4.2967 4.3716 4.3716 4.5659 4.5659 4.6834 4.6834 5.2824 5.2824 5.4185 5.4185 6.6575 6.6575 6.7977 6.7977 7.7119 7.7119 7.9981 7.9981 10.1612 10.1612 10.4407 10.4407 11.7628 11.7628 11.9175 11.9175 12.9136 12.9136 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 ( 5217 PWs) bands (ev): -26.3294 -26.3294 -26.3216 -26.3216 -9.2038 -9.2038 -9.1741 -9.1741 -8.1127 -8.1127 -8.0798 -8.0798 -8.0371 -8.0371 -8.0055 -8.0055 -1.2700 -1.2700 -1.2607 -1.2607 3.7093 3.7093 3.7616 3.7616 3.7729 3.7729 4.1009 4.1009 4.1884 4.1884 4.2419 4.2419 4.2820 4.2820 4.3034 4.3034 4.6728 4.6728 4.9285 4.9285 5.2406 5.2406 5.2534 5.2534 5.4372 5.4372 6.5867 6.5867 7.7428 7.7428 7.7523 7.7523 11.0415 11.0415 11.0581 11.0581 11.8717 11.8717 11.9482 11.9482 12.5041 12.5041 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 0.1821 ( 5205 PWs) bands (ev): -26.3275 -26.3275 -26.3235 -26.3235 -9.1951 -9.1951 -9.1803 -9.1803 -8.0880 -8.0880 -8.0693 -8.0693 -8.0477 -8.0477 -8.0344 -8.0344 -1.2690 -1.2690 -1.2595 -1.2595 3.6961 3.6961 3.7445 3.7445 3.7868 3.7868 4.1115 4.1115 4.1890 4.1890 4.2348 4.2348 4.2773 4.2773 4.3063 4.3063 4.6530 4.6530 4.9281 4.9281 5.2070 5.2070 5.2219 5.2219 5.7138 5.7138 6.2802 6.2802 7.9432 7.9432 7.9671 7.9671 10.4009 10.4009 10.4245 10.4245 12.5196 12.5196 12.5991 12.5991 12.8212 12.8212 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 0.1925-0.1821 ( 5245 PWs) bands (ev): -26.3319 -26.3319 -26.3277 -26.3277 -9.1764 -9.1764 -9.1492 -9.1492 -8.0945 -8.0945 -8.0297 -8.0297 -7.9932 -7.9932 -7.9821 -7.9821 -1.7310 -1.7310 -1.5469 -1.5469 3.3392 3.3392 3.3571 3.3571 3.6670 3.6670 3.7060 3.7060 3.9421 3.9421 3.9935 3.9935 4.3470 4.3470 4.3849 4.3849 4.5079 4.5079 4.6395 4.6395 6.2753 6.2753 7.0385 7.0385 7.5162 7.5162 7.9837 7.9837 8.3888 8.3888 8.5158 8.5158 10.4586 10.4586 10.8623 10.8623 11.0857 11.0857 11.6125 11.6125 12.0835 12.0835 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 0.3849-0.1821 ( 5249 PWs) bands (ev): -26.3294 -26.3294 -26.3253 -26.3253 -9.1870 -9.1870 -9.1676 -9.1676 -8.0971 -8.0971 -8.0600 -8.0600 -8.0136 -8.0136 -8.0086 -8.0086 -1.4597 -1.4597 -1.3992 -1.3992 3.4752 3.4752 3.5474 3.5474 3.8168 3.8168 3.8459 3.8459 3.9699 3.9699 4.0085 4.0085 4.3276 4.3276 4.3561 4.3561 4.5639 4.5639 4.6606 4.6606 5.7201 5.7201 5.9339 5.9339 7.2717 7.2717 7.5378 7.5378 7.7080 7.7080 7.9332 7.9332 10.1209 10.1209 10.2795 10.2795 11.1200 11.1200 11.5674 11.5674 12.9404 12.9407 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 0.4811-0.1821 ( 5239 PWs) bands (ev): -26.3281 -26.3281 -26.3241 -26.3241 -9.1925 -9.1925 -9.1764 -9.1764 -8.0952 -8.0952 -8.0708 -8.0708 -8.0321 -8.0321 -8.0208 -8.0208 -1.3410 -1.3410 -1.2984 -1.2984 3.6086 3.6086 3.6743 3.6743 3.8315 3.8315 3.9635 3.9635 4.0568 4.0568 4.1884 4.1884 4.2967 4.2967 4.3716 4.3716 4.5659 4.5659 4.6834 4.6834 5.2824 5.2824 5.4186 5.4186 6.6575 6.6575 6.7977 6.7977 7.7119 7.7119 7.9981 7.9981 10.1612 10.1612 10.4407 10.4407 11.7628 11.7628 11.9175 11.9175 12.9136 12.9136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4617 ev ! total energy = -350.26685820 Ry Harris-Foulkes estimate = -350.26685820 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.13059072 Ry hartree contribution = 66.03895914 Ry xc contribution = -104.60321686 Ry ewald contribution = -245.57200547 Ry smearing contrib. (-TS) = -0.00000428 Ry convergence has been achieved in 9 iterations Writing output data file SrAgAs.save init_run : 1.06s CPU 1.15s WALL ( 1 calls) electrons : 26.12s CPU 26.57s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 0.80s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 21.60s CPU 21.97s WALL ( 10 calls) sum_band : 3.67s CPU 3.73s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.79s CPU 0.83s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.08s WALL ( 357 calls) cegterg : 20.48s CPU 20.79s WALL ( 170 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.77s WALL ( 170 calls) addusdens : 0.59s CPU 0.59s WALL ( 10 calls) Called by *egterg: h_psi : 12.13s CPU 12.35s WALL ( 813 calls) s_psi : 1.06s CPU 0.96s WALL ( 813 calls) g_psi : 0.02s CPU 0.03s WALL ( 626 calls) cdiaghg : 5.69s CPU 5.78s WALL ( 779 calls) cegterg:over : 0.70s CPU 0.80s WALL ( 626 calls) cegterg:upda : 0.68s CPU 0.69s WALL ( 626 calls) cegterg:last : 0.21s CPU 0.21s WALL ( 170 calls) cdiaghg:chol : 0.37s CPU 0.34s WALL ( 779 calls) cdiaghg:inve : 0.19s CPU 0.22s WALL ( 779 calls) cdiaghg:para : 0.39s CPU 0.36s WALL ( 1558 calls) Called by h_psi: h_psi:vloc : 9.95s CPU 10.12s WALL ( 813 calls) h_psi:vnl : 2.11s CPU 2.17s WALL ( 813 calls) add_vuspsi : 1.05s CPU 1.11s WALL ( 813 calls) General routines calbec : 1.39s CPU 1.39s WALL ( 983 calls) fft : 0.10s CPU 0.09s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 10.90s CPU 11.09s WALL ( 140304 calls) interpolate : 0.05s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 4.12s CPU 4.27s WALL ( 140688 calls) PWSCF : 30.38s CPU 31.94s WALL This run was terminated on: 18:15:43 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=