Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:45 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 42 11 3299 1520 222 Max 71 43 12 3304 1554 227 Sum 5065 3037 847 237665 110371 16145 bravais-lattice index = 14 lattice parameter (alat) = 14.0158 a.u. unit-cell volume = 1946.8782 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 14.015801 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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. # 3 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 W 14.00 183.84000 W( 1.00) Br 7.00 79.90400 Br( 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 237665 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 110371 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 396, 88) NL pseudopotentials 0.56 Mb ( 198, 186) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3301) G-vector shells 0.01 Mb ( 987) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.13 Mb ( 396, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.50 Mb ( 186, 2, 88) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 73.95359, renormalised to 74.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 81.7 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 4.5 total cpu time spent up to now is 17.2 secs total energy = -456.19526385 Ry Harris-Foulkes estimate = -456.35257344 Ry estimated scf accuracy < 0.22031423 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 3.8 total cpu time spent up to now is 23.0 secs total energy = -456.05855163 Ry Harris-Foulkes estimate = -456.47307770 Ry estimated scf accuracy < 1.26955412 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 3.6 total cpu time spent up to now is 28.2 secs total energy = -456.29197219 Ry Harris-Foulkes estimate = -456.31271629 Ry estimated scf accuracy < 0.07284318 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-05, avg # of iterations = 2.2 total cpu time spent up to now is 32.6 secs total energy = -456.29965013 Ry Harris-Foulkes estimate = -456.30055955 Ry estimated scf accuracy < 0.00301104 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-06, avg # of iterations = 6.2 total cpu time spent up to now is 38.5 secs total energy = -456.30015446 Ry Harris-Foulkes estimate = -456.30015882 Ry estimated scf accuracy < 0.00003262 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-08, avg # of iterations = 3.0 total cpu time spent up to now is 43.9 secs total energy = -456.30016578 Ry Harris-Foulkes estimate = -456.30016615 Ry estimated scf accuracy < 0.00000410 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 48.4 secs total energy = -456.30016637 Ry Harris-Foulkes estimate = -456.30016634 Ry estimated scf accuracy < 0.00000019 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-10, avg # of iterations = 2.8 total cpu time spent up to now is 53.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13803 PWs) bands (ev): -69.7035 -69.7035 -41.1097 -41.1097 -31.3405 -31.3405 -31.3405 -31.3405 -21.6753 -21.6753 -21.6722 -21.6722 -10.6674 -10.6674 -10.0118 -10.0118 -9.9438 -9.9438 -9.9438 -9.9438 -9.9172 -9.9172 -9.9172 -9.9172 -6.4140 -6.4140 -6.3781 -6.3781 -5.5580 -5.5580 -5.5580 -5.5580 -5.5086 -5.5086 -5.5086 -5.5086 -1.0833 -1.0833 0.4231 0.4231 0.4231 0.4231 0.6269 0.6269 0.6788 0.6788 0.6789 0.6789 0.6986 0.6986 0.7299 0.7299 0.7299 0.7299 2.3831 2.3831 2.3831 2.3831 2.6010 2.6010 2.6049 2.6049 3.1455 3.1455 3.2114 3.2114 3.2114 3.2114 3.4292 3.4292 3.4292 3.4292 5.0386 5.0386 5.0386 5.0386 5.4340 5.4340 8.0267 8.0267 8.6092 8.6092 8.6092 8.6092 9.0011 9.0011 9.1456 9.1456 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 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 0.3062 ( 13782 PWs) bands (ev): -69.7035 -69.7035 -41.1097 -41.1097 -31.3405 -31.3405 -31.3405 -31.3405 -21.6748 -21.6748 -21.6726 -21.6726 -10.6199 -10.6199 -10.0531 -10.0531 -9.9794 -9.9794 -9.9691 -9.9691 -9.9195 -9.9195 -9.8951 -9.8951 -6.3954 -6.3954 -6.3712 -6.3712 -5.5423 -5.5423 -5.5265 -5.5265 -5.5070 -5.5070 -5.4946 -5.4946 -0.8819 -0.8819 0.3653 0.3653 0.4124 0.4124 0.4731 0.4731 0.5907 0.5907 0.5964 0.5964 0.7150 0.7150 1.0480 1.0480 1.0544 1.0544 2.1754 2.1754 2.1963 2.1963 2.3007 2.3007 2.5926 2.5926 2.9047 2.9047 2.9519 2.9519 3.1413 3.1413 3.2092 3.2092 3.2653 3.2653 5.1254 5.1254 5.1949 5.1949 5.5722 5.5722 8.3687 8.3687 8.3719 8.3719 8.6659 8.6659 9.5545 9.5546 9.6084 9.6084 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 0.9928 0.9928 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 0.0000-0.6124 ( 13798 PWs) bands (ev): -69.7035 -69.7035 -41.1097 -41.1097 -31.3405 -31.3405 -31.3405 -31.3405 -21.6736 -21.6736 -21.6736 -21.6736 -10.5573 -10.5573 -10.1358 -10.1358 -9.9847 -9.9847 -9.9842 -9.9842 -9.9254 -9.9254 -9.8831 -9.8831 -6.3724 -6.3724 -6.3694 -6.3694 -5.5188 -5.5188 -5.5130 -5.5130 -5.4881 -5.4881 -5.4872 -5.4872 -0.6434 -0.6434 0.2820 0.2820 0.3657 0.3657 0.4291 0.4291 0.5479 0.5479 0.7183 0.7183 0.8533 0.8533 1.1914 1.1914 1.2594 1.2594 1.7161 1.7161 1.9823 1.9823 2.0084 2.0084 2.7002 2.7002 2.7299 2.7299 2.8288 2.8288 2.9435 2.9435 3.0469 3.0469 3.1113 3.1113 5.1754 5.1754 5.3164 5.3164 5.6761 5.6761 8.2096 8.2096 8.2184 8.2184 9.6275 9.6275 9.7040 9.7040 10.6687 10.6689 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 0.9983 0.9983 0.0180 0.0180 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 0.2887-0.1021 ( 13782 PWs) bands (ev): -69.7035 -69.7035 -41.1097 -41.1097 -31.3405 -31.3405 -31.3405 -31.3405 -21.6748 -21.6748 -21.6726 -21.6726 -10.6199 -10.6199 -10.0531 -10.0531 -9.9794 -9.9794 -9.9691 -9.9691 -9.9195 -9.9195 -9.8951 -9.8951 -6.3954 -6.3954 -6.3712 -6.3712 -5.5423 -5.5423 -5.5265 -5.5265 -5.5070 -5.5070 -5.4946 -5.4946 -0.8819 -0.8819 0.3653 0.3653 0.4124 0.4124 0.4731 0.4731 0.5907 0.5907 0.5964 0.5964 0.7150 0.7150 1.0480 1.0480 1.0544 1.0544 2.1754 2.1754 2.1963 2.1963 2.3007 2.3007 2.5926 2.5926 2.9047 2.9047 2.9519 2.9519 3.1413 3.1413 3.2092 3.2092 3.2653 3.2653 5.1254 5.1254 5.1949 5.1949 5.5722 5.5722 8.3687 8.3687 8.3719 8.3719 8.6659 8.6659 9.5545 9.5546 9.6084 9.6084 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 0.9928 0.9928 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 0.2887 0.2041 ( 13816 PWs) bands (ev): -69.7035 -69.7035 -41.1097 -41.1097 -31.3405 -31.3405 -31.3405 -31.3405 -21.6747 -21.6747 -21.6726 -21.6726 -10.6063 -10.6063 -10.0458 -10.0458 -10.0022 -10.0022 -9.9548 -9.9548 -9.9251 -9.9251 -9.9137 -9.9137 -6.3897 -6.3897 -6.3684 -6.3684 -5.5309 -5.5309 -5.5241 -5.5241 -5.5019 -5.5019 -5.4925 -5.4925 -0.8171 -0.8171 0.2004 0.2004 0.3513 0.3513 0.5985 0.5985 0.6634 0.6634 0.7359 0.7359 0.8412 0.8412 0.8435 0.8435 1.1149 1.1149 2.1240 2.1240 2.2476 2.2476 2.3222 2.3222 2.4168 2.4168 2.7926 2.7926 2.8385 2.8385 3.0040 3.0040 3.0897 3.0897 3.3533 3.3533 5.0680 5.0680 5.3191 5.3191 5.6805 5.6805 7.8825 7.8825 8.6103 8.6103 8.8721 8.8721 9.7174 9.7175 9.7830 9.9866 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 0.0148 0.0148 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 0.2887-0.7144 ( 13779 PWs) bands (ev): -69.7035 -69.7035 -41.1097 -41.1097 -31.3405 -31.3405 -31.3405 -31.3405 -21.6740 -21.6740 -21.6733 -21.6733 -10.5449 -10.5449 -10.1230 -10.1230 -10.0035 -10.0035 -9.9750 -9.9750 -9.9351 -9.9351 -9.9006 -9.9006 -6.3695 -6.3695 -6.3634 -6.3634 -5.5095 -5.5095 -5.5004 -5.5004 -5.4931 -5.4931 -5.4838 -5.4838 -0.5604 -0.5604 0.0855 0.0855 0.3712 0.3712 0.4881 0.4881 0.7001 0.7001 0.8090 0.8090 0.8824 0.8824 1.1256 1.1256 1.1985 1.1985 1.8328 1.8328 2.0143 2.0143 2.1868 2.1868 2.4271 2.4271 2.5626 2.5626 2.6228 2.6228 2.7981 2.7981 2.9336 2.9336 3.1733 3.1733 5.1876 5.1876 5.4250 5.4250 5.8000 5.8000 7.7263 7.7263 8.3959 8.3959 9.8104 9.8104 10.2685 10.2685 10.4353 10.4353 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 0.9958 0.9958 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 0.2887-0.4082 ( 13775 PWs) bands (ev): -69.7035 -69.7035 -41.1097 -41.1097 -31.3405 -31.3405 -31.3405 -31.3405 -21.6742 -21.6742 -21.6731 -21.6731 -10.5634 -10.5634 -10.1138 -10.1138 -9.9887 -9.9887 -9.9841 -9.9841 -9.9252 -9.9252 -9.8956 -9.8956 -6.3761 -6.3761 -6.3653 -6.3653 -5.5190 -5.5190 -5.5015 -5.5015 -5.4996 -5.4996 -5.4876 -5.4876 -0.6383 -0.6383 0.1655 0.1655 0.3362 0.3362 0.4891 0.4891 0.6403 0.6403 0.7911 0.7911 0.9005 0.9005 0.9371 0.9371 1.2635 1.2635 1.9003 1.9003 2.1369 2.1369 2.1734 2.1734 2.4760 2.4760 2.5888 2.5888 2.7779 2.7779 2.9836 2.9836 2.9905 2.9905 3.0785 3.0785 5.2512 5.2512 5.3182 5.3182 5.7126 5.7126 8.0814 8.0814 8.1938 8.1938 9.4595 9.4595 10.0886 10.0886 10.3679 10.3679 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 0.6888 0.6888 0.0159 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 13798 PWs) bands (ev): -69.7035 -69.7035 -41.1097 -41.1097 -31.3405 -31.3405 -31.3405 -31.3405 -21.6736 -21.6736 -21.6736 -21.6736 -10.5573 -10.5573 -10.1358 -10.1358 -9.9847 -9.9847 -9.9842 -9.9842 -9.9254 -9.9254 -9.8831 -9.8831 -6.3724 -6.3724 -6.3694 -6.3694 -5.5188 -5.5188 -5.5130 -5.5130 -5.4881 -5.4881 -5.4872 -5.4872 -0.6434 -0.6434 0.2820 0.2820 0.3657 0.3657 0.4291 0.4291 0.5479 0.5479 0.7183 0.7183 0.8533 0.8533 1.1914 1.1914 1.2594 1.2594 1.7161 1.7161 1.9823 1.9823 2.0084 2.0084 2.7002 2.7002 2.7298 2.7298 2.8288 2.8288 2.9435 2.9435 3.0469 3.0469 3.1113 3.1113 5.1755 5.1755 5.3164 5.3164 5.6761 5.6761 8.2096 8.2096 8.2184 8.2184 9.6275 9.6275 9.7040 9.7040 10.6684 10.6689 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 0.9983 0.9983 0.0180 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 13779 PWs) bands (ev): -69.7035 -69.7035 -41.1097 -41.1097 -31.3405 -31.3405 -31.3405 -31.3405 -21.6740 -21.6740 -21.6733 -21.6733 -10.5449 -10.5449 -10.1230 -10.1230 -10.0035 -10.0035 -9.9750 -9.9750 -9.9351 -9.9351 -9.9006 -9.9006 -6.3695 -6.3695 -6.3634 -6.3634 -5.5095 -5.5095 -5.5004 -5.5004 -5.4931 -5.4931 -5.4838 -5.4838 -0.5603 -0.5603 0.0855 0.0855 0.3712 0.3712 0.4881 0.4881 0.7001 0.7001 0.8090 0.8090 0.8824 0.8824 1.1256 1.1256 1.1985 1.1985 1.8328 1.8328 2.0143 2.0143 2.1868 2.1868 2.4271 2.4271 2.5626 2.5626 2.6228 2.6228 2.7981 2.7981 2.9336 2.9336 3.1733 3.1733 5.1876 5.1876 5.4249 5.4249 5.8000 5.8000 7.7263 7.7263 8.3959 8.3959 9.8104 9.8104 10.2685 10.2685 10.4353 10.4353 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 0.9958 0.9958 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 = 0.0000-0.5774-0.4082 ( 13792 PWs) bands (ev): -69.7035 -69.7035 -41.1097 -41.1097 -31.3405 -31.3405 -31.3405 -31.3405 -21.6741 -21.6741 -21.6731 -21.6731 -10.5333 -10.5333 -10.0923 -10.0923 -10.0307 -10.0307 -9.9657 -9.9657 -9.9619 -9.9619 -9.9101 -9.9101 -6.3653 -6.3653 -6.3590 -6.3590 -5.5037 -5.5037 -5.4955 -5.4955 -5.4894 -5.4894 -5.4769 -5.4769 -0.5264 -0.5264 0.0801 0.0801 0.2508 0.2508 0.6585 0.6585 0.8360 0.8360 0.8848 0.8848 0.9671 0.9671 1.0078 1.0078 1.2461 1.2461 1.7148 1.7148 2.0511 2.0511 2.1606 2.1606 2.2353 2.2353 2.3438 2.3438 2.5279 2.5279 2.6291 2.6291 2.9653 2.9653 3.3237 3.3237 5.0600 5.0600 5.5543 5.5543 5.9313 5.9313 7.3400 7.3400 8.6093 8.6093 10.1343 10.1343 10.2399 10.2399 10.9677 10.9696 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 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 = 0.2500-0.7217 0.1021 ( 13779 PWs) bands (ev): -69.7035 -69.7035 -41.1097 -41.1097 -31.3405 -31.3405 -31.3404 -31.3404 -21.6740 -21.6740 -21.6733 -21.6733 -10.5449 -10.5449 -10.1230 -10.1230 -10.0035 -10.0035 -9.9750 -9.9750 -9.9351 -9.9351 -9.9006 -9.9006 -6.3695 -6.3695 -6.3634 -6.3634 -5.5095 -5.5095 -5.5004 -5.5004 -5.4931 -5.4931 -5.4838 -5.4838 -0.5603 -0.5603 0.0855 0.0855 0.3712 0.3712 0.4881 0.4881 0.7001 0.7001 0.8090 0.8090 0.8824 0.8824 1.1256 1.1256 1.1985 1.1985 1.8328 1.8328 2.0143 2.0143 2.1868 2.1868 2.4270 2.4270 2.5626 2.5626 2.6228 2.6228 2.7981 2.7981 2.9336 2.9336 3.1733 3.1733 5.1876 5.1876 5.4249 5.4249 5.8000 5.8000 7.7263 7.7263 8.3959 8.3959 9.8104 9.8104 10.2685 10.2685 10.4353 10.4353 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 0.9958 0.9958 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 = 0.2500-0.7217 0.4082 ( 13775 PWs) bands (ev): -69.7035 -69.7035 -41.1097 -41.1097 -31.3405 -31.3405 -31.3405 -31.3405 -21.6742 -21.6742 -21.6731 -21.6731 -10.5634 -10.5634 -10.1138 -10.1138 -9.9887 -9.9887 -9.9841 -9.9841 -9.9252 -9.9252 -9.8956 -9.8956 -6.3761 -6.3761 -6.3653 -6.3653 -5.5190 -5.5190 -5.5015 -5.5015 -5.4996 -5.4996 -5.4876 -5.4876 -0.6383 -0.6383 0.1655 0.1655 0.3362 0.3362 0.4891 0.4891 0.6403 0.6403 0.7911 0.7911 0.9005 0.9005 0.9371 0.9371 1.2635 1.2635 1.9003 1.9003 2.1369 2.1369 2.1734 2.1734 2.4760 2.4760 2.5888 2.5888 2.7779 2.7779 2.9836 2.9836 2.9905 2.9905 3.0785 3.0785 5.2512 5.2512 5.3182 5.3182 5.7126 5.7126 8.0814 8.0814 8.1938 8.1938 9.4595 9.4595 10.0886 10.0887 10.3678 10.3679 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 0.6887 0.6887 0.0159 0.0159 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 = 0.2500-0.7217-0.2041 ( 13808 PWs) bands (ev): -69.7035 -69.7035 -41.1097 -41.1097 -31.3405 -31.3405 -31.3405 -31.3405 -21.6736 -21.6736 -21.6736 -21.6736 -10.5236 -10.5236 -10.1392 -10.1392 -10.0117 -10.0117 -9.9628 -9.9628 -9.9561 -9.9561 -9.9002 -9.9002 -6.3623 -6.3623 -6.3621 -6.3621 -5.4961 -5.4961 -5.4954 -5.4954 -5.4881 -5.4881 -5.4867 -5.4867 -0.4466 -0.4466 0.0013 0.0013 0.3985 0.3985 0.5338 0.5338 0.5629 0.5629 0.9453 0.9453 1.0136 1.0136 1.1119 1.1119 1.1210 1.1210 1.9027 1.9027 2.0308 2.0308 2.2434 2.2434 2.2599 2.2599 2.4175 2.4175 2.5006 2.5006 2.7062 2.7062 2.9402 2.9402 3.0312 3.0312 5.2933 5.2933 5.4128 5.4128 5.8692 5.8692 7.6465 7.6465 8.3022 8.3022 10.6173 10.6173 10.6207 10.6208 10.6429 10.6429 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 0.0913 0.0913 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 5.2620 ev ! total energy = -456.30016641 Ry Harris-Foulkes estimate = -456.30016641 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -152.18870765 Ry hartree contribution = 99.83769025 Ry xc contribution = -131.09871691 Ry ewald contribution = -272.85005317 Ry smearing contrib. (-TS) = -0.00037893 Ry convergence has been achieved in 8 iterations Writing output data file Rb2WBr6.save init_run : 2.04s CPU 2.15s WALL ( 1 calls) electrons : 45.66s CPU 46.23s WALL ( 1 calls) Called by init_run: wfcinit : 1.55s CPU 1.58s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 37.83s CPU 38.28s WALL ( 9 calls) sum_band : 6.75s CPU 6.81s WALL ( 9 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.12s WALL ( 9 calls) newd : 0.91s CPU 0.95s WALL ( 9 calls) mix_rho : 0.07s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 247 calls) cegterg : 36.84s CPU 37.21s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.49s WALL ( 117 calls) addusdens : 0.85s CPU 0.87s WALL ( 9 calls) Called by *egterg: h_psi : 25.04s CPU 25.43s WALL ( 543 calls) s_psi : 1.08s CPU 1.03s WALL ( 543 calls) g_psi : 0.03s CPU 0.04s WALL ( 413 calls) cdiaghg : 8.08s CPU 8.15s WALL ( 517 calls) cegterg:over : 1.37s CPU 1.37s WALL ( 413 calls) cegterg:upda : 1.05s CPU 1.06s WALL ( 413 calls) cegterg:last : 0.36s CPU 0.39s WALL ( 117 calls) cdiaghg:chol : 0.37s CPU 0.37s WALL ( 517 calls) cdiaghg:inve : 0.22s CPU 0.24s WALL ( 517 calls) cdiaghg:para : 0.45s CPU 0.48s WALL ( 1034 calls) Called by h_psi: h_psi:vloc : 22.65s CPU 22.94s WALL ( 543 calls) h_psi:vnl : 2.32s CPU 2.41s WALL ( 543 calls) add_vuspsi : 1.10s CPU 1.15s WALL ( 543 calls) General routines calbec : 1.67s CPU 1.72s WALL ( 660 calls) fft : 0.32s CPU 0.29s WALL ( 273 calls) ffts : 0.02s CPU 0.03s WALL ( 72 calls) fftw : 25.35s CPU 25.70s WALL ( 128160 calls) interpolate : 0.12s CPU 0.11s WALL ( 72 calls) Parallel routines fft_scatter : 15.18s CPU 15.30s WALL ( 128505 calls) PWSCF : 0m52.80s CPU 1m 2.86s WALL This run was terminated on: 4:22:48 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=