Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:35 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 143 86 23 6827 3220 459 Max 144 87 24 6832 3249 464 Sum 5161 3115 847 245867 116473 16631 bravais-lattice index = 14 lattice parameter (alat) = 16.8753 a.u. unit-cell volume = 3411.4667 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 40.0000 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)= 16.875253 celldm(2)= 1.000000 celldm(3)= 0.819709 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 0.819709 ) 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 1.219945 ) 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( 0.4098544 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4098544 ) 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 ) ( 0.4098544 ) 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 ) ( 0.4098544 ) 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 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4098544 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4098544 ) 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 ) ( 0.4098544 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4098544 ) 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 ) ( 0.4098544 ) 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 ) ( 0.4098544 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4098544 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4098544 ) 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= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4066485), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4066485), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4066485), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 245867 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 116473 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.93 Mb ( 810, 156) NL pseudopotentials 2.62 Mb ( 405, 424) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6829) G-vector shells 0.02 Mb ( 3163) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.71 Mb ( 810, 624) Each subspace H/S matrix 0.37 Mb ( 156, 156) Each matrix 2.02 Mb ( 424, 2, 156) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 129.92264, renormalised to 130.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 61.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.97E-04, avg # of iterations = 3.7 total cpu time spent up to now is 20.0 secs total energy = -825.71355621 Ry Harris-Foulkes estimate = -826.21887079 Ry estimated scf accuracy < 0.80322423 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-04, avg # of iterations = 6.0 total cpu time spent up to now is 28.9 secs total energy = -825.71926925 Ry Harris-Foulkes estimate = -826.28140962 Ry estimated scf accuracy < 1.23298126 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-04, avg # of iterations = 4.2 total cpu time spent up to now is 36.1 secs total energy = -826.00110497 Ry Harris-Foulkes estimate = -826.07246295 Ry estimated scf accuracy < 0.19384510 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 7.5 total cpu time spent up to now is 44.1 secs total energy = -826.03158621 Ry Harris-Foulkes estimate = -826.03468495 Ry estimated scf accuracy < 0.01117204 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-06, avg # of iterations = 10.2 total cpu time spent up to now is 54.2 secs total energy = -826.03345666 Ry Harris-Foulkes estimate = -826.03362772 Ry estimated scf accuracy < 0.00052395 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-07, avg # of iterations = 4.5 total cpu time spent up to now is 61.6 secs total energy = -826.03356042 Ry Harris-Foulkes estimate = -826.03356248 Ry estimated scf accuracy < 0.00001784 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 3.3 total cpu time spent up to now is 68.5 secs total energy = -826.03356667 Ry Harris-Foulkes estimate = -826.03356710 Ry estimated scf accuracy < 0.00000132 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.2 total cpu time spent up to now is 74.7 secs total energy = -826.03356691 Ry Harris-Foulkes estimate = -826.03356692 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 81.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14475 PWs) bands (ev): -28.1134 -28.1134 -28.1054 -28.1054 -28.0708 -28.0708 -28.0702 -28.0702 -28.0479 -28.0479 -28.0451 -28.0451 -28.0356 -28.0356 -28.0356 -28.0356 -28.0306 -28.0306 -28.0306 -28.0306 -11.0111 -11.0111 -11.0107 -11.0107 -10.9369 -10.9369 -10.9312 -10.9312 -10.9257 -10.9257 -10.9246 -10.9246 -10.9133 -10.9133 -10.9074 -10.9074 -10.8824 -10.8824 -10.7682 -10.7682 -9.9763 -9.9763 -9.9587 -9.9587 -9.8995 -9.8995 -9.8765 -9.8765 -9.8515 -9.8515 -9.8365 -9.8365 -9.8274 -9.8274 -9.8161 -9.8161 -9.8081 -9.8081 -9.7907 -9.7907 -9.7608 -9.7608 -9.7345 -9.7345 -9.7123 -9.7123 -9.6941 -9.6941 -9.6784 -9.6784 -9.6523 -9.6523 -9.6375 -9.6375 -9.6116 -9.6116 -9.6007 -9.6007 -9.5965 -9.5965 -2.5664 -2.5664 -2.0079 -2.0079 -2.0049 -2.0049 -1.9944 -1.9944 -1.9028 -1.9028 -1.8912 -1.8912 4.3137 4.3137 4.6058 4.6058 4.8825 4.8825 4.9449 4.9449 5.1456 5.1456 5.2390 5.2390 5.2476 5.2476 5.4622 5.4622 5.4989 5.4989 5.8759 5.8759 6.0032 6.0032 6.0489 6.0489 6.0713 6.0713 6.2646 6.2646 6.2815 6.2815 6.3386 6.3386 6.4916 6.4916 6.6341 6.6341 7.4656 7.4656 7.6835 7.6835 8.3944 8.3944 8.4578 8.4578 8.5837 8.5837 8.7256 8.7256 8.7518 8.7518 9.0582 9.0582 9.1701 9.1701 9.1781 9.1781 9.6638 9.6639 9.6934 9.6934 9.7433 9.7433 9.9218 9.9218 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4066 ( 14536 PWs) bands (ev): -28.1036 -28.1036 -28.0966 -28.0966 -28.0827 -28.0827 -28.0790 -28.0790 -28.0464 -28.0464 -28.0446 -28.0446 -28.0343 -28.0343 -28.0343 -28.0343 -28.0318 -28.0318 -28.0318 -28.0318 -10.9811 -10.9811 -10.9759 -10.9759 -10.9455 -10.9455 -10.9312 -10.9312 -10.9293 -10.9293 -10.9279 -10.9279 -10.9190 -10.9190 -10.9134 -10.9134 -10.8564 -10.8564 -10.7967 -10.7967 -9.9477 -9.9477 -9.9170 -9.9170 -9.8934 -9.8934 -9.8828 -9.8828 -9.8704 -9.8704 -9.8296 -9.8296 -9.8229 -9.8229 -9.8076 -9.8076 -9.7985 -9.7985 -9.7732 -9.7732 -9.7647 -9.7647 -9.7587 -9.7587 -9.7243 -9.7243 -9.7008 -9.7008 -9.6723 -9.6723 -9.6666 -9.6666 -9.6548 -9.6548 -9.6516 -9.6516 -9.6347 -9.6347 -9.6074 -9.6074 -2.4235 -2.4235 -2.1381 -2.1381 -1.9750 -1.9750 -1.9700 -1.9700 -1.9218 -1.9218 -1.9126 -1.9126 4.6627 4.6627 4.7929 4.7929 4.8212 4.8212 4.9252 4.9252 4.9999 4.9999 5.0536 5.0536 5.4294 5.4294 5.5084 5.5084 5.7481 5.7481 5.7567 5.7567 5.7931 5.7931 5.8650 5.8650 5.8785 5.8785 5.9925 5.9925 6.3359 6.3359 6.3441 6.3441 6.3767 6.3767 6.4700 6.4700 7.3202 7.3202 7.3604 7.3604 8.7799 8.7799 8.8020 8.8020 8.8874 8.8874 8.8896 8.8896 9.0025 9.0025 9.1669 9.1669 9.2020 9.2020 9.6802 9.6802 9.7101 9.7101 9.9352 9.9352 10.0083 10.0083 10.0094 10.0094 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 14552 PWs) bands (ev): -28.1110 -28.1110 -28.1068 -28.1068 -28.0706 -28.0706 -28.0703 -28.0703 -28.0530 -28.0530 -28.0451 -28.0451 -28.0356 -28.0356 -28.0325 -28.0325 -28.0306 -28.0306 -28.0297 -28.0297 -11.0125 -11.0125 -11.0105 -11.0105 -10.9568 -10.9568 -10.9434 -10.9434 -10.9279 -10.9279 -10.9104 -10.9104 -10.8994 -10.8994 -10.8911 -10.8911 -10.8628 -10.8628 -10.7964 -10.7964 -9.9717 -9.9717 -9.9604 -9.9604 -9.9072 -9.9072 -9.8944 -9.8944 -9.8478 -9.8478 -9.8436 -9.8436 -9.8131 -9.8131 -9.7954 -9.7954 -9.7907 -9.7907 -9.7817 -9.7817 -9.7553 -9.7553 -9.7369 -9.7369 -9.7197 -9.7197 -9.6952 -9.6952 -9.6693 -9.6693 -9.6667 -9.6667 -9.6461 -9.6461 -9.6314 -9.6314 -9.6078 -9.6078 -9.5893 -9.5893 -2.4025 -2.4025 -2.1328 -2.1328 -2.1040 -2.1040 -1.9722 -1.9722 -1.8996 -1.8996 -1.8620 -1.8620 4.2876 4.2876 4.6693 4.6693 4.7098 4.7098 5.0393 5.0393 5.1764 5.1764 5.3061 5.3061 5.3910 5.3910 5.4808 5.4808 5.5150 5.5150 5.7084 5.7084 5.8106 5.8106 5.9750 5.9750 6.0298 6.0298 6.0989 6.0989 6.2718 6.2718 6.3007 6.3007 6.4249 6.4249 6.9648 6.9648 7.1958 7.1958 7.9159 7.9159 8.5251 8.5251 8.7549 8.7549 8.9401 8.9401 9.0056 9.0056 9.0233 9.0233 9.2044 9.2044 9.2758 9.2758 9.5297 9.5297 9.5512 9.5512 9.6037 9.6037 9.6578 9.6579 9.8483 9.8484 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4066 ( 14573 PWs) bands (ev): -28.1015 -28.1015 -28.0978 -28.0978 -28.0815 -28.0815 -28.0797 -28.0797 -28.0507 -28.0507 -28.0466 -28.0466 -28.0340 -28.0340 -28.0318 -28.0318 -28.0310 -28.0310 -28.0307 -28.0307 -10.9824 -10.9824 -10.9770 -10.9770 -10.9602 -10.9602 -10.9427 -10.9427 -10.9176 -10.9176 -10.9139 -10.9139 -10.9097 -10.9097 -10.8803 -10.8803 -10.8704 -10.8704 -10.8213 -10.8213 -9.9408 -9.9408 -9.9196 -9.9196 -9.8977 -9.8977 -9.8746 -9.8746 -9.8566 -9.8566 -9.8390 -9.8390 -9.8222 -9.8222 -9.8052 -9.8052 -9.7930 -9.7930 -9.7813 -9.7813 -9.7650 -9.7650 -9.7531 -9.7531 -9.7395 -9.7395 -9.7096 -9.7096 -9.6878 -9.6878 -9.6687 -9.6687 -9.6472 -9.6472 -9.6389 -9.6389 -9.6292 -9.6292 -9.6135 -9.6135 -2.2897 -2.2897 -2.1357 -2.1357 -2.0495 -2.0495 -1.9767 -1.9767 -1.9597 -1.9597 -1.9281 -1.9281 4.4419 4.4419 4.6381 4.6381 4.6476 4.6476 4.8325 4.8325 5.0103 5.0103 5.2415 5.2415 5.5800 5.5800 5.6616 5.6616 5.7019 5.7019 5.7711 5.7711 5.8213 5.8213 5.9155 5.9155 5.9931 5.9931 6.1655 6.1655 6.2115 6.2115 6.3156 6.3156 6.3671 6.3671 6.4331 6.4331 7.5116 7.5116 7.6612 7.6612 8.8113 8.8113 8.8726 8.8726 8.9584 8.9584 9.0546 9.0546 9.3214 9.3214 9.3790 9.3790 9.4472 9.4473 9.5317 9.5318 9.6307 9.6307 9.7542 9.7542 9.8675 9.8676 9.9020 9.9030 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 14595 PWs) bands (ev): -28.1086 -28.1086 -28.1086 -28.1086 -28.0705 -28.0705 -28.0705 -28.0705 -28.0552 -28.0552 -28.0451 -28.0451 -28.0338 -28.0338 -28.0338 -28.0338 -28.0296 -28.0296 -28.0296 -28.0296 -11.0123 -11.0123 -11.0110 -11.0110 -10.9541 -10.9541 -10.9536 -10.9536 -10.9276 -10.9276 -10.9232 -10.9232 -10.8964 -10.8964 -10.8501 -10.8501 -10.8472 -10.8472 -10.8353 -10.8353 -9.9690 -9.9690 -9.9599 -9.9599 -9.9074 -9.9074 -9.9070 -9.9070 -9.8666 -9.8666 -9.8138 -9.8138 -9.8051 -9.8051 -9.8003 -9.8003 -9.7797 -9.7797 -9.7705 -9.7705 -9.7622 -9.7622 -9.7276 -9.7276 -9.7093 -9.7093 -9.7051 -9.7051 -9.6822 -9.6822 -9.6677 -9.6677 -9.6617 -9.6617 -9.6461 -9.6461 -9.5970 -9.5970 -9.5875 -9.5875 -2.2019 -2.2019 -2.1995 -2.1995 -2.1752 -2.1752 -2.0796 -2.0796 -1.8611 -1.8611 -1.8593 -1.8593 4.5751 4.5751 4.6524 4.6524 4.6753 4.6753 4.8953 4.8953 4.9037 4.9037 5.2389 5.2389 5.2939 5.2939 5.3233 5.3233 5.5340 5.5340 5.7591 5.7591 6.0108 6.0108 6.0218 6.0218 6.0814 6.0814 6.1159 6.1159 6.3578 6.3578 6.3728 6.3728 6.5976 6.5976 6.6131 6.6131 7.4902 7.4902 8.0834 8.0834 8.3303 8.3303 8.3391 8.3391 9.1162 9.1162 9.1287 9.1287 9.2783 9.2783 9.2886 9.2886 9.4879 9.4879 9.6125 9.6125 9.6468 9.6468 9.6669 9.6669 9.6932 9.6933 9.7262 9.7262 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4066 ( 14598 PWs) bands (ev): -28.0994 -28.0994 -28.0994 -28.0994 -28.0804 -28.0804 -28.0804 -28.0804 -28.0527 -28.0527 -28.0476 -28.0476 -28.0324 -28.0324 -28.0324 -28.0324 -28.0303 -28.0303 -28.0303 -28.0303 -10.9813 -10.9813 -10.9803 -10.9803 -10.9561 -10.9561 -10.9560 -10.9560 -10.9151 -10.9151 -10.9136 -10.9136 -10.8809 -10.8809 -10.8718 -10.8718 -10.8698 -10.8698 -10.8504 -10.8504 -9.9380 -9.9380 -9.9128 -9.9128 -9.9120 -9.9120 -9.8620 -9.8620 -9.8586 -9.8586 -9.8363 -9.8363 -9.8086 -9.8086 -9.8052 -9.8052 -9.7911 -9.7911 -9.7821 -9.7821 -9.7708 -9.7708 -9.7627 -9.7627 -9.7496 -9.7496 -9.7235 -9.7235 -9.6834 -9.6834 -9.6568 -9.6568 -9.6470 -9.6470 -9.6450 -9.6450 -9.6218 -9.6218 -9.6172 -9.6172 -2.1431 -2.1431 -2.1113 -2.1113 -2.1098 -2.1098 -2.0945 -2.0945 -1.9402 -1.9402 -1.9396 -1.9396 4.5356 4.5356 4.6728 4.6728 4.7002 4.7002 4.7019 4.7019 4.7320 4.7320 4.8933 4.8933 5.6568 5.6568 5.7083 5.7083 5.8890 5.8890 5.9270 5.9270 5.9525 5.9525 6.0281 6.0281 6.0853 6.0853 6.1045 6.1045 6.2000 6.2000 6.3364 6.3364 6.3451 6.3451 6.4298 6.4298 7.5937 7.5937 7.8960 7.8960 8.6208 8.6208 8.6261 8.6261 9.2513 9.2513 9.2569 9.2569 9.3888 9.3888 9.3943 9.3943 9.4202 9.4202 9.5002 9.5002 9.6435 9.6435 9.6595 9.6595 9.6841 9.6841 9.7674 9.7675 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4876 0.4876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5930 ev ! total energy = -826.03356694 Ry Harris-Foulkes estimate = -826.03356694 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -160.88097552 Ry hartree contribution = 120.06819526 Ry xc contribution = -253.21543164 Ry ewald contribution = -532.00509727 Ry smearing contrib. (-TS) = -0.00025776 Ry convergence has been achieved in 9 iterations Writing output data file Sr5As3.save init_run : 2.76s CPU 2.94s WALL ( 1 calls) electrons : 74.78s CPU 76.86s WALL ( 1 calls) Called by init_run: wfcinit : 2.18s CPU 2.24s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 64.60s CPU 65.05s WALL ( 10 calls) sum_band : 8.33s CPU 8.97s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.11s CPU 0.10s WALL ( 10 calls) newd : 1.73s CPU 2.41s WALL ( 10 calls) mix_rho : 0.08s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 126 calls) cegterg : 60.80s CPU 61.21s WALL ( 60 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.81s WALL ( 60 calls) addusdens : 0.95s CPU 1.55s WALL ( 10 calls) Called by *egterg: h_psi : 33.52s CPU 33.77s WALL ( 375 calls) s_psi : 4.62s CPU 4.59s WALL ( 375 calls) g_psi : 0.10s CPU 0.08s WALL ( 309 calls) cdiaghg : 15.78s CPU 15.99s WALL ( 363 calls) cegterg:over : 3.08s CPU 3.08s WALL ( 309 calls) cegterg:upda : 2.76s CPU 2.75s WALL ( 309 calls) cegterg:last : 0.93s CPU 0.92s WALL ( 60 calls) cdiaghg:chol : 1.00s CPU 1.02s WALL ( 363 calls) cdiaghg:inve : 0.82s CPU 0.82s WALL ( 363 calls) cdiaghg:para : 1.35s CPU 1.42s WALL ( 726 calls) Called by h_psi: h_psi:vloc : 25.50s CPU 25.73s WALL ( 375 calls) h_psi:vnl : 7.83s CPU 7.84s WALL ( 375 calls) add_vuspsi : 4.09s CPU 4.07s WALL ( 375 calls) General routines calbec : 5.04s CPU 5.08s WALL ( 435 calls) fft : 0.18s CPU 0.22s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 28.21s CPU 28.29s WALL ( 121360 calls) interpolate : 0.09s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 8.93s CPU 8.86s WALL ( 121744 calls) PWSCF : 1m20.75s CPU 1m24.33s WALL This run was terminated on: 19:36: 0 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=