Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:56: 0 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 32 22 7 727 430 72 Max 33 23 8 731 437 74 Sum 1159 823 253 26229 15593 2637 bravais-lattice index = 14 lattice parameter (alat) = 8.0669 a.u. unit-cell volume = 371.1932 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 259.0000 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)= 8.066869 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 H 1.00 1.00790 H( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 26229 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 15593 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 114, 18) NL pseudopotentials 0.03 Mb ( 57, 36) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 729) G-vector shells 0.00 Mb ( 237) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 114, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 36, 2, 18) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 9.97714, renormalised to 10.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 1.6 secs per-process dynamical memory: 17.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 3.0 secs total energy = -60.34032981 Ry Harris-Foulkes estimate = -60.43160516 Ry estimated scf accuracy < 0.15612334 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 2.1 total cpu time spent up to now is 3.8 secs total energy = -60.37505990 Ry Harris-Foulkes estimate = -60.37953391 Ry estimated scf accuracy < 0.01040661 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 4.5 total cpu time spent up to now is 4.9 secs total energy = -60.37715940 Ry Harris-Foulkes estimate = -60.37691838 Ry estimated scf accuracy < 0.00025197 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-06, avg # of iterations = 5.8 total cpu time spent up to now is 6.3 secs total energy = -60.37721192 Ry Harris-Foulkes estimate = -60.37721154 Ry estimated scf accuracy < 0.00000418 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 7.2 secs total energy = -60.37721350 Ry Harris-Foulkes estimate = -60.37721327 Ry estimated scf accuracy < 0.00000033 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-09, avg # of iterations = 2.1 total cpu time spent up to now is 8.0 secs total energy = -60.37721361 Ry Harris-Foulkes estimate = -60.37721361 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-10, avg # of iterations = 2.0 total cpu time spent up to now is 8.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -23.9423 -23.9423 -8.4566 -8.4566 -7.5562 -7.5562 -7.5562 -7.5562 0.3644 0.3644 8.9135 8.9135 9.0435 9.0435 9.0435 9.0435 9.0651 9.0651 occupation numbers 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 0.1750 ( 1952 PWs) bands (ev): -23.9353 -23.9353 -8.4939 -8.4939 -7.6287 -7.6287 -7.5672 -7.5672 0.6474 0.6474 7.9851 7.9851 8.9933 8.9933 9.1477 9.1478 9.1682 9.1683 occupation numbers 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 0.3499 ( 1961 PWs) bands (ev): -23.9194 -23.9194 -8.5880 -8.5880 -7.7684 -7.7684 -7.5916 -7.5916 1.3498 1.3498 6.4235 6.4235 8.8756 8.8757 8.8976 8.8976 9.2983 9.2983 occupation numbers 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 0.5249 ( 1943 PWs) bands (ev): -23.9065 -23.9065 -8.6732 -8.6732 -7.8593 -7.8593 -7.6110 -7.6110 2.0656 2.0656 5.2946 5.2946 8.5041 8.5041 8.5237 8.5237 10.0367 10.0367 occupation numbers 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 0.1650-0.0583 ( 1952 PWs) bands (ev): -23.9353 -23.9353 -8.4939 -8.4939 -7.6287 -7.6287 -7.5672 -7.5672 0.6474 0.6474 7.9851 7.9851 8.9933 8.9933 9.1477 9.1478 9.1682 9.1682 occupation numbers 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 0.1650 0.1166 ( 1965 PWs) bands (ev): -23.9329 -23.9329 -8.5042 -8.5042 -7.6351 -7.6351 -7.5883 -7.5883 0.7182 0.7182 8.0833 8.0833 8.3688 8.3688 9.2134 9.2134 9.2385 9.2386 occupation numbers 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 0.1650 0.2916 ( 1962 PWs) bands (ev): -23.9200 -23.9200 -8.5736 -8.5736 -7.7442 -7.7442 -7.6163 -7.6163 1.2105 1.2105 6.9600 6.9600 7.9472 7.9472 9.2473 9.2474 9.8901 9.8902 occupation numbers 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 0.1650 0.4666 ( 1953 PWs) bands (ev): -23.9062 -23.9062 -8.6551 -8.6551 -7.8465 -7.8465 -7.6441 -7.6441 1.8327 1.8327 5.8525 5.8525 7.9454 7.9454 8.8984 8.8984 10.2114 10.2114 occupation numbers 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 0.1650-0.5832 ( 1969 PWs) bands (ev): -23.9019 -23.9019 -8.6816 -8.6816 -7.8765 -7.8765 -7.6525 -7.6525 2.0923 2.0923 5.4743 5.4743 7.9508 7.9508 8.7091 8.7091 10.8383 10.8383 occupation numbers 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 0.1650-0.4082 ( 1953 PWs) bands (ev): -23.9104 -23.9104 -8.6307 -8.6307 -7.8214 -7.8214 -7.6325 -7.6325 1.6849 1.6849 6.1276 6.1276 7.8043 7.8043 8.9155 8.9155 10.5212 10.5212 occupation numbers 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 0.1650-0.2333 ( 1957 PWs) bands (ev): -23.9253 -23.9253 -8.5473 -8.5473 -7.7108 -7.7108 -7.5954 -7.5954 1.0461 1.0461 7.3300 7.3300 7.9393 7.9393 9.5375 9.5375 9.5703 9.5703 occupation numbers 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 0.3299-0.1166 ( 1961 PWs) bands (ev): -23.9194 -23.9194 -8.5880 -8.5880 -7.7684 -7.7684 -7.5916 -7.5916 1.3498 1.3498 6.4235 6.4235 8.8756 8.8756 8.8976 8.8976 9.2983 9.2983 occupation numbers 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 0.3299 0.0583 ( 1962 PWs) bands (ev): -23.9200 -23.9200 -8.5736 -8.5736 -7.7442 -7.7442 -7.6163 -7.6163 1.2105 1.2105 6.9600 6.9600 7.9472 7.9472 9.2473 9.2473 9.8901 9.8901 occupation numbers 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 0.3299 0.2333 ( 1960 PWs) bands (ev): -23.9119 -23.9119 -8.6077 -8.6077 -7.7826 -7.7826 -7.6595 -7.6595 1.3230 1.3230 7.0816 7.0816 7.4007 7.4007 9.8017 9.8017 9.8534 9.8534 occupation numbers 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 0.3299 0.4082 ( 1958 PWs) bands (ev): -23.9011 -23.9011 -8.6600 -8.6600 -7.8490 -7.8490 -7.6980 -7.6980 1.5896 1.5896 6.7489 6.7489 7.2739 7.2739 9.8086 9.8087 10.1446 10.1446 occupation numbers 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 0.3299-0.6415 ( 1941 PWs) bands (ev): -23.8957 -23.8957 -8.6839 -8.6839 -7.8840 -7.8840 -7.7232 -7.7232 1.8588 1.8588 6.3263 6.3263 7.4380 7.4380 9.4046 9.4046 10.2792 10.2792 occupation numbers 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 0.3299-0.4666 ( 1955 PWs) bands (ev): -23.8999 -23.8999 -8.6689 -8.6689 -7.8727 -7.8727 -7.6965 -7.6965 1.9294 1.9294 6.1714 6.1714 7.2636 7.2636 9.1111 9.1111 10.9628 10.9628 occupation numbers 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 0.3299-0.2916 ( 1953 PWs) bands (ev): -23.9104 -23.9104 -8.6307 -8.6307 -7.8214 -7.8214 -7.6325 -7.6325 1.6849 1.6849 6.1276 6.1276 7.8043 7.8043 8.9155 8.9155 10.5212 10.5212 occupation numbers 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 0.4949-0.1750 ( 1943 PWs) bands (ev): -23.9065 -23.9065 -8.6732 -8.6732 -7.8593 -7.8593 -7.6110 -7.6110 2.0656 2.0656 5.2946 5.2946 8.5041 8.5041 8.5237 8.5237 10.0367 10.0367 occupation numbers 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 0.4949-0.0000 ( 1953 PWs) bands (ev): -23.9062 -23.9062 -8.6551 -8.6551 -7.8465 -7.8465 -7.6441 -7.6441 1.8327 1.8327 5.8525 5.8525 7.9454 7.9454 8.8984 8.8984 10.2114 10.2114 occupation numbers 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 0.4949 0.1750 ( 1958 PWs) bands (ev): -23.9011 -23.9011 -8.6600 -8.6600 -7.8490 -7.8490 -7.6980 -7.6980 1.5896 1.5896 6.7489 6.7489 7.2739 7.2739 9.8086 9.8086 10.1446 10.1446 occupation numbers 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 0.4949 0.3499 ( 1980 PWs) bands (ev): -23.8951 -23.8951 -8.6853 -8.6853 -7.8784 -7.8784 -7.7158 -7.7158 1.4806 1.4806 6.8496 6.8496 7.4546 7.4546 10.7966 10.7966 10.8909 10.8909 occupation numbers 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 0.4949-0.6999 ( 1948 PWs) bands (ev): -23.8927 -23.8927 -8.6931 -8.6931 -7.8873 -7.8873 -7.7379 -7.7379 1.5878 1.5878 6.7969 6.7969 7.5360 7.5360 10.0970 10.0970 10.3767 10.3767 occupation numbers 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 0.4949-0.5249 ( 1941 PWs) bands (ev): -23.8957 -23.8957 -8.6839 -8.6839 -7.8840 -7.8840 -7.7232 -7.7232 1.8588 1.8588 6.3263 6.3263 7.4380 7.4380 9.4046 9.4046 10.2792 10.2792 occupation numbers 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 0.4949-0.3499 ( 1969 PWs) bands (ev): -23.9019 -23.9019 -8.6816 -8.6816 -7.8765 -7.8765 -7.6525 -7.6525 2.0923 2.0923 5.4743 5.4743 7.9508 7.9508 8.7091 8.7091 10.8383 10.8383 occupation numbers 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 = 0.1429 0.2474-0.1750 ( 1962 PWs) bands (ev): -23.9200 -23.9200 -8.5736 -8.5736 -7.7442 -7.7442 -7.6163 -7.6163 1.2105 1.2105 6.9600 6.9600 7.9472 7.9472 9.2473 9.2473 9.8901 9.8901 occupation numbers 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 = 0.1429 0.2474-0.0000 ( 1957 PWs) bands (ev): -23.9253 -23.9253 -8.5473 -8.5473 -7.7108 -7.7108 -7.5954 -7.5954 1.0461 1.0461 7.3300 7.3300 7.9393 7.9393 9.5375 9.5375 9.5703 9.5704 occupation numbers 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 = 0.1429 0.2474 0.3499 ( 1957 PWs) bands (ev): -23.9081 -23.9081 -8.6310 -8.6310 -7.8181 -7.8181 -7.6638 -7.6638 1.5897 1.5897 6.6141 6.6141 7.3323 7.3323 9.2765 9.2765 10.2040 10.2040 occupation numbers 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 = 0.1429 0.2474-0.6999 ( 1959 PWs) bands (ev): -23.8986 -23.8986 -8.6756 -8.6756 -7.8735 -7.8735 -7.7048 -7.7048 1.9059 1.9059 6.1624 6.1624 7.4301 7.4301 9.0192 9.0192 10.8855 10.8855 occupation numbers 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 = 0.1429 0.4124-0.2333 ( 1953 PWs) bands (ev): -23.9062 -23.9062 -8.6551 -8.6551 -7.8465 -7.8465 -7.6441 -7.6441 1.8327 1.8327 5.8525 5.8525 7.9454 7.9454 8.8984 8.8984 10.2114 10.2114 occupation numbers 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 = 0.1429 0.4124-0.0583 ( 1953 PWs) bands (ev): -23.9104 -23.9104 -8.6307 -8.6307 -7.8214 -7.8214 -7.6325 -7.6325 1.6849 1.6849 6.1276 6.1276 7.8043 7.8043 8.9155 8.9155 10.5212 10.5212 occupation numbers 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 = 0.1429 0.4124 0.1166 ( 1957 PWs) bands (ev): -23.9081 -23.9081 -8.6310 -8.6310 -7.8181 -7.8181 -7.6638 -7.6638 1.5897 1.5897 6.6141 6.6141 7.3323 7.3323 9.2765 9.2765 10.2040 10.2040 occupation numbers 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 = 0.1429 0.4124 0.2916 ( 1958 PWs) bands (ev): -23.9011 -23.9011 -8.6600 -8.6600 -7.8490 -7.8490 -7.6980 -7.6980 1.5896 1.5896 6.7489 6.7489 7.2739 7.2739 9.8086 9.8086 10.1446 10.1446 occupation numbers 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 = 0.1429 0.4124-0.7582 ( 1956 PWs) bands (ev): -23.8945 -23.8945 -8.6842 -8.6842 -7.8739 -7.8739 -7.7422 -7.7422 1.6843 1.6843 6.9531 6.9531 7.1700 7.1700 9.2110 9.2110 11.2089 11.2089 occupation numbers 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 = 0.1429 0.4124-0.5832 ( 1941 PWs) bands (ev): -23.8934 -23.8934 -8.6863 -8.6863 -7.8761 -7.8761 -7.7609 -7.7609 1.8269 1.8269 6.7841 6.7841 7.2483 7.2483 8.7905 8.7905 11.2066 11.2066 occupation numbers 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 = 0.1429 0.4124-0.4082 ( 1959 PWs) bands (ev): -23.8986 -23.8986 -8.6756 -8.6756 -7.8735 -7.8735 -7.7048 -7.7048 1.9059 1.9059 6.1624 6.1624 7.4301 7.4301 9.0192 9.0192 10.8855 10.8855 occupation numbers 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 = 0.1429-0.5774 0.1166 ( 1969 PWs) bands (ev): -23.9019 -23.9019 -8.6816 -8.6816 -7.8765 -7.8765 -7.6525 -7.6525 2.0923 2.0923 5.4743 5.4743 7.9508 7.9508 8.7091 8.7091 10.8383 10.8383 occupation numbers 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 = 0.1429-0.5774 0.4666 ( 1959 PWs) bands (ev): -23.8986 -23.8986 -8.6756 -8.6756 -7.8735 -7.8735 -7.7048 -7.7048 1.9059 1.9059 6.1624 6.1624 7.4301 7.4301 9.0192 9.0192 10.8855 10.8855 occupation numbers 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 = 0.1429-0.5774 0.6415 ( 1956 PWs) bands (ev): -23.8945 -23.8945 -8.6842 -8.6842 -7.8739 -7.8739 -7.7422 -7.7422 1.6843 1.6843 6.9531 6.9531 7.1700 7.1700 9.2110 9.2110 11.2089 11.2089 occupation numbers 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 = 0.1429-0.5774-0.4082 ( 1948 PWs) bands (ev): -23.8927 -23.8927 -8.6931 -8.6931 -7.8873 -7.8873 -7.7379 -7.7379 1.5878 1.5878 6.7969 6.7969 7.5360 7.5360 10.0970 10.0970 10.3767 10.3767 occupation numbers 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 = 0.2857-0.6598 0.0583 ( 1941 PWs) bands (ev): -23.8957 -23.8957 -8.6839 -8.6839 -7.8840 -7.8840 -7.7232 -7.7232 1.8588 1.8588 6.3263 6.3263 7.4380 7.4380 9.4046 9.4046 10.2791 10.2792 occupation numbers 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 = 0.2857-0.6598 0.2333 ( 1959 PWs) bands (ev): -23.8986 -23.8986 -8.6756 -8.6756 -7.8735 -7.8735 -7.7048 -7.7048 1.9059 1.9059 6.1624 6.1624 7.4301 7.4301 9.0192 9.0192 10.8855 10.8855 occupation numbers 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 = 0.2857-0.6598 0.4082 ( 1955 PWs) bands (ev): -23.8999 -23.8999 -8.6689 -8.6689 -7.8727 -7.8727 -7.6965 -7.6965 1.9294 1.9294 6.1714 6.1714 7.2636 7.2636 9.1111 9.1111 10.9628 10.9628 occupation numbers 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 = 0.2857-0.6598-0.2916 ( 1941 PWs) bands (ev): -23.8934 -23.8934 -8.6863 -8.6863 -7.8761 -7.8761 -7.7609 -7.7609 1.8269 1.8269 6.7841 6.7841 7.2483 7.2483 8.7905 8.7905 11.2066 11.2066 occupation numbers 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 the Fermi energy is 2.4347 ev ! total energy = -60.37721361 Ry Harris-Foulkes estimate = -60.37721361 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -16.07321275 Ry hartree contribution = 10.41344873 Ry xc contribution = -20.04315796 Ry ewald contribution = -34.67429164 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file RbH.save init_run : 0.37s CPU 0.44s WALL ( 1 calls) electrons : 7.04s CPU 7.35s WALL ( 1 calls) Called by init_run: wfcinit : 0.22s CPU 0.25s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 5.88s CPU 6.15s WALL ( 7 calls) sum_band : 0.98s CPU 1.00s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.13s CPU 0.14s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 660 calls) cegterg : 5.71s CPU 5.88s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.30s WALL ( 308 calls) addusdens : 0.06s CPU 0.07s WALL ( 7 calls) Called by *egterg: h_psi : 3.04s CPU 3.21s WALL ( 1417 calls) s_psi : 0.08s CPU 0.08s WALL ( 1417 calls) g_psi : 0.01s CPU 0.01s WALL ( 1065 calls) cdiaghg : 2.32s CPU 2.35s WALL ( 1373 calls) cegterg:over : 0.14s CPU 0.13s WALL ( 1065 calls) cegterg:upda : 0.14s CPU 0.12s WALL ( 1065 calls) cegterg:last : 0.04s CPU 0.04s WALL ( 311 calls) cdiaghg:chol : 0.12s CPU 0.14s WALL ( 1373 calls) cdiaghg:inve : 0.03s CPU 0.03s WALL ( 1373 calls) cdiaghg:para : 0.20s CPU 0.18s WALL ( 2746 calls) Called by h_psi: h_psi:vloc : 2.86s CPU 3.00s WALL ( 1417 calls) h_psi:vnl : 0.17s CPU 0.20s WALL ( 1417 calls) add_vuspsi : 0.08s CPU 0.10s WALL ( 1417 calls) General routines calbec : 0.12s CPU 0.12s WALL ( 1725 calls) fft : 0.05s CPU 0.04s WALL ( 232 calls) ffts : 0.01s CPU 0.00s WALL ( 60 calls) fftw : 3.17s CPU 3.28s WALL ( 74092 calls) interpolate : 0.02s CPU 0.02s WALL ( 60 calls) Parallel routines fft_scatter : 1.68s CPU 1.70s WALL ( 74384 calls) PWSCF : 8.86s CPU 10.43s WALL This run was terminated on: 19:56:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=