Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 4: 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 32 9 1064 713 114 Max 42 33 10 1070 726 116 Sum 1507 1159 349 38421 25893 4111 bravais-lattice index = 14 lattice parameter (alat) = 9.1586 a.u. unit-cell volume = 543.2113 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 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)= 9.158576 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 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. # 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 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 38421 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 25893 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 188, 24) NL pseudopotentials 0.07 Mb ( 94, 48) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1065) G-vector shells 0.00 Mb ( 321) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 188, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 15.97713, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 21.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 3.5 total cpu time spent up to now is 6.1 secs total energy = -89.25542804 Ry Harris-Foulkes estimate = -89.28767277 Ry estimated scf accuracy < 0.05363459 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 2.8 total cpu time spent up to now is 7.7 secs total energy = -89.27003234 Ry Harris-Foulkes estimate = -89.27719137 Ry estimated scf accuracy < 0.01357532 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-05, avg # of iterations = 2.2 total cpu time spent up to now is 9.2 secs total energy = -89.27325122 Ry Harris-Foulkes estimate = -89.27305347 Ry estimated scf accuracy < 0.00030044 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 7.8 total cpu time spent up to now is 11.7 secs total energy = -89.27330687 Ry Harris-Foulkes estimate = -89.27330419 Ry estimated scf accuracy < 0.00000425 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-08, avg # of iterations = 2.0 total cpu time spent up to now is 13.2 secs total energy = -89.27330854 Ry Harris-Foulkes estimate = -89.27330771 Ry estimated scf accuracy < 0.00000045 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-09, avg # of iterations = 2.0 total cpu time spent up to now is 14.8 secs total energy = -89.27330875 Ry Harris-Foulkes estimate = -89.27330878 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 2.0 total cpu time spent up to now is 16.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -23.1505 -23.1505 -10.9179 -10.9179 -7.8268 -7.8268 -6.9496 -6.9496 -6.9496 -6.9496 0.9207 0.9207 1.4178 1.4178 1.4178 1.4178 5.6206 5.6206 8.5333 8.5333 8.5333 8.5333 8.5449 8.5449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3260 PWs) bands (ev): -23.1481 -23.1481 -10.9290 -10.9290 -7.8223 -7.8223 -6.9517 -6.9517 -6.9436 -6.9436 0.7525 0.7525 1.1921 1.1921 1.3182 1.3182 6.2611 6.2611 8.4042 8.4042 8.8638 8.8638 8.8676 8.8676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3257 PWs) bands (ev): -23.1434 -23.1434 -10.9511 -10.9511 -7.8139 -7.8139 -6.9557 -6.9557 -6.9314 -6.9314 0.3801 0.3801 0.9147 0.9147 1.1326 1.1326 7.5071 7.5071 8.5616 8.5616 9.7782 9.7782 9.7837 9.7837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3214 PWs) bands (ev): -23.1410 -23.1410 -10.9620 -10.9620 -7.8098 -7.8098 -6.9577 -6.9577 -6.9252 -6.9252 0.1992 0.1992 0.8140 0.8140 1.0457 1.0457 8.0682 8.0682 8.9760 8.9760 10.7486 10.7486 10.7576 10.7576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3260 PWs) bands (ev): -23.1481 -23.1481 -10.9290 -10.9290 -7.8223 -7.8223 -6.9517 -6.9517 -6.9436 -6.9436 0.7525 0.7525 1.1921 1.1921 1.3182 1.3182 6.2611 6.2611 8.4042 8.4042 8.8638 8.8639 8.8676 8.8676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3251 PWs) bands (ev): -23.1473 -23.1473 -10.9259 -10.9259 -7.8283 -7.8283 -6.9687 -6.9687 -6.9408 -6.9408 0.6975 0.6975 1.1673 1.1673 1.3618 1.3618 6.3614 6.3614 7.9298 7.9298 9.2139 9.2139 9.2367 9.2367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3253 PWs) bands (ev): -23.1435 -23.1435 -10.9306 -10.9306 -7.8354 -7.8354 -6.9792 -6.9792 -6.9565 -6.9565 0.4914 0.4914 0.9953 0.9953 1.2215 1.2215 7.3111 7.3111 7.8266 7.8266 9.9510 9.9510 10.1112 10.1112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3231 PWs) bands (ev): -23.1403 -23.1403 -10.9382 -10.9382 -7.8373 -7.8373 -6.9895 -6.9895 -6.9576 -6.9576 0.3454 0.3454 0.8536 0.8536 1.0691 1.0691 8.0365 8.0365 8.6775 8.6775 10.4220 10.4221 10.6673 10.6673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3223 PWs) bands (ev): -23.1411 -23.1411 -10.9413 -10.9413 -7.8324 -7.8324 -6.9918 -6.9918 -6.9392 -6.9392 0.3449 0.3449 0.8725 0.8725 1.0903 1.0903 8.0045 8.0045 8.5940 8.5940 10.0298 10.0298 10.2141 10.2141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3254 PWs) bands (ev): -23.1450 -23.1450 -10.9369 -10.9369 -7.8245 -7.8245 -6.9726 -6.9726 -6.9327 -6.9327 0.5367 0.5367 1.0120 1.0120 1.2382 1.2382 7.0255 7.0255 8.2239 8.2239 9.1531 9.1531 9.7955 9.7955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3257 PWs) bands (ev): -23.1434 -23.1434 -10.9511 -10.9511 -7.8139 -7.8139 -6.9557 -6.9557 -6.9314 -6.9314 0.3801 0.3801 0.9147 0.9147 1.1326 1.1326 7.5071 7.5071 8.5616 8.5616 9.7782 9.7782 9.7837 9.7837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3253 PWs) bands (ev): -23.1435 -23.1435 -10.9306 -10.9306 -7.8354 -7.8354 -6.9792 -6.9792 -6.9565 -6.9565 0.4914 0.4914 0.9953 0.9953 1.2215 1.2215 7.3111 7.3111 7.8266 7.8266 9.9510 9.9510 10.1112 10.1112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3246 PWs) bands (ev): -23.1413 -23.1413 -10.9000 -10.9000 -7.8739 -7.8739 -7.0213 -7.0213 -7.0074 -7.0074 0.5494 0.5494 1.0407 1.0407 1.2836 1.2836 7.1566 7.1566 7.6005 7.6005 10.1452 10.1452 10.9467 10.9487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3245 PWs) bands (ev): -23.1390 -23.1390 -10.8895 -10.8895 -7.8933 -7.8933 -7.0663 -7.0663 -7.0058 -7.0058 0.5882 0.5882 0.9677 0.9677 1.1645 1.1645 7.2835 7.2835 8.5398 8.5398 10.1279 10.1280 10.7067 10.7311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3236 PWs) bands (ev): -23.1389 -23.1389 -10.9104 -10.9104 -7.8732 -7.8732 -7.0499 -7.0499 -6.9731 -6.9731 0.4837 0.4837 0.8996 0.8996 1.0554 1.0554 8.0176 8.0176 9.0098 9.0098 9.7508 9.7508 10.0906 10.0906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3223 PWs) bands (ev): -23.1411 -23.1411 -10.9413 -10.9413 -7.8324 -7.8324 -6.9918 -6.9918 -6.9392 -6.9392 0.3449 0.3449 0.8725 0.8725 1.0903 1.0903 8.0045 8.0045 8.5940 8.5940 10.0298 10.0298 10.2141 10.2141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3214 PWs) bands (ev): -23.1410 -23.1410 -10.9620 -10.9620 -7.8098 -7.8098 -6.9577 -6.9577 -6.9252 -6.9252 0.1992 0.1992 0.8140 0.8140 1.0457 1.0457 8.0682 8.0682 8.9760 8.9760 10.7486 10.7486 10.7576 10.7576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3231 PWs) bands (ev): -23.1403 -23.1403 -10.9382 -10.9382 -7.8373 -7.8373 -6.9895 -6.9895 -6.9576 -6.9576 0.3454 0.3454 0.8536 0.8536 1.0691 1.0691 8.0365 8.0365 8.6775 8.6775 10.4220 10.4221 10.6673 10.6673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3245 PWs) bands (ev): -23.1390 -23.1390 -10.8895 -10.8895 -7.8933 -7.8933 -7.0663 -7.0663 -7.0058 -7.0058 0.5882 0.5882 0.9677 0.9677 1.1645 1.1645 7.2835 7.2835 8.5398 8.5398 10.1279 10.1280 10.7067 10.7312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3250 PWs) bands (ev): -23.1383 -23.1383 -10.8644 -10.8644 -7.9219 -7.9219 -7.1060 -7.1060 -7.0269 -7.0269 0.6620 0.6620 1.0467 1.0467 1.2588 1.2588 6.8668 6.8668 8.3880 8.3880 10.4595 10.4595 10.4632 10.6971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3253 PWs) bands (ev): -23.1435 -23.1435 -10.9306 -10.9306 -7.8354 -7.8354 -6.9792 -6.9792 -6.9565 -6.9565 0.4914 0.4914 0.9953 0.9953 1.2215 1.2215 7.3111 7.3111 7.8266 7.8266 9.9510 9.9510 10.1112 10.1112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3254 PWs) bands (ev): -23.1450 -23.1450 -10.9369 -10.9369 -7.8245 -7.8245 -6.9726 -6.9726 -6.9327 -6.9327 0.5367 0.5367 1.0120 1.0120 1.2382 1.2382 7.0255 7.0255 8.2239 8.2239 9.1531 9.1531 9.7955 9.7956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3240 PWs) bands (ev): -23.1404 -23.1404 -10.9173 -10.9173 -7.8597 -7.8597 -7.0244 -7.0244 -6.9702 -6.9702 0.4696 0.4696 0.9243 0.9243 1.1386 1.1386 7.8061 7.8061 8.1353 8.1353 10.0765 10.0766 10.7149 10.7149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3246 PWs) bands (ev): -23.1389 -23.1389 -10.9104 -10.9104 -7.8730 -7.8730 -7.0527 -7.0527 -6.9705 -6.9705 0.4839 0.4839 0.9020 0.9020 1.0526 1.0526 8.2883 8.2883 8.5059 8.5059 9.8082 9.8082 10.0631 10.0631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3231 PWs) bands (ev): -23.1403 -23.1403 -10.9382 -10.9382 -7.8373 -7.8373 -6.9895 -6.9895 -6.9576 -6.9576 0.3454 0.3454 0.8536 0.8536 1.0691 1.0691 8.0365 8.0365 8.6775 8.6775 10.4221 10.4221 10.6673 10.6673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3223 PWs) bands (ev): -23.1411 -23.1411 -10.9413 -10.9413 -7.8324 -7.8324 -6.9918 -6.9918 -6.9392 -6.9392 0.3449 0.3449 0.8725 0.8725 1.0903 1.0903 8.0045 8.0045 8.5940 8.5940 10.0298 10.0298 10.2141 10.2141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3240 PWs) bands (ev): -23.1404 -23.1404 -10.9173 -10.9173 -7.8597 -7.8597 -7.0244 -7.0244 -6.9702 -6.9702 0.4696 0.4696 0.9243 0.9243 1.1386 1.1386 7.8061 7.8061 8.1353 8.1353 10.0765 10.0765 10.7149 10.7149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3245 PWs) bands (ev): -23.1390 -23.1390 -10.8895 -10.8895 -7.8933 -7.8933 -7.0663 -7.0663 -7.0058 -7.0058 0.5882 0.5882 0.9677 0.9677 1.1645 1.1645 7.2835 7.2835 8.5398 8.5398 10.1279 10.1280 10.7067 10.7312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3244 PWs) bands (ev): -23.1382 -23.1382 -10.8856 -10.8856 -7.9016 -7.9016 -7.0907 -7.0907 -6.9941 -6.9941 0.6051 0.6051 0.9686 0.9686 1.0916 1.0916 7.5672 7.5672 9.1213 9.1213 9.2470 9.2470 10.2024 10.2024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3246 PWs) bands (ev): -23.1389 -23.1389 -10.9104 -10.9104 -7.8730 -7.8730 -7.0527 -7.0527 -6.9705 -6.9705 0.4839 0.4839 0.9020 0.9020 1.0526 1.0526 8.2883 8.2883 8.5059 8.5059 9.8082 9.8082 10.0631 10.0631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3236 PWs) bands (ev): -23.1389 -23.1389 -10.9104 -10.9104 -7.8732 -7.8732 -7.0499 -7.0499 -6.9731 -6.9731 0.4837 0.4837 0.8996 0.8996 1.0554 1.0554 8.0176 8.0176 9.0098 9.0098 9.7508 9.7508 10.0906 10.0906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3246 PWs) bands (ev): -23.1389 -23.1389 -10.9104 -10.9104 -7.8730 -7.8730 -7.0527 -7.0527 -6.9705 -6.9705 0.4839 0.4839 0.9020 0.9020 1.0526 1.0526 8.2883 8.2883 8.5059 8.5059 9.8082 9.8082 10.0631 10.0631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.4375 ev ! total energy = -89.27330876 Ry Harris-Foulkes estimate = -89.27330876 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -19.32814159 Ry hartree contribution = 14.81312593 Ry xc contribution = -28.13938386 Ry ewald contribution = -56.61890925 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file RbBr.save init_run : 0.73s CPU 0.95s WALL ( 1 calls) electrons : 12.50s CPU 14.21s WALL ( 1 calls) Called by init_run: wfcinit : 0.49s CPU 0.56s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 10.50s CPU 11.71s WALL ( 8 calls) sum_band : 1.77s CPU 1.82s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.18s CPU 0.19s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 544 calls) cegterg : 10.19s CPU 10.37s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.27s WALL ( 256 calls) addusdens : 0.11s CPU 0.12s WALL ( 8 calls) Called by *egterg: h_psi : 7.41s CPU 7.55s WALL ( 1207 calls) s_psi : 0.09s CPU 0.12s WALL ( 1207 calls) g_psi : 0.04s CPU 0.01s WALL ( 919 calls) cdiaghg : 2.60s CPU 2.62s WALL ( 1143 calls) cegterg:over : 0.19s CPU 0.18s WALL ( 919 calls) cegterg:upda : 0.12s CPU 0.15s WALL ( 919 calls) cegterg:last : 0.06s CPU 0.06s WALL ( 256 calls) cdiaghg:chol : 0.14s CPU 0.14s WALL ( 1143 calls) cdiaghg:inve : 0.02s CPU 0.03s WALL ( 1143 calls) cdiaghg:para : 0.16s CPU 0.19s WALL ( 2286 calls) Called by h_psi: h_psi:vloc : 7.10s CPU 7.25s WALL ( 1207 calls) h_psi:vnl : 0.31s CPU 0.29s WALL ( 1207 calls) add_vuspsi : 0.14s CPU 0.15s WALL ( 1207 calls) General routines calbec : 0.18s CPU 0.18s WALL ( 1463 calls) fft : 0.05s CPU 0.05s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 7.97s CPU 8.09s WALL ( 80516 calls) interpolate : 0.01s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 2.65s CPU 2.60s WALL ( 80822 calls) PWSCF : 15.11s CPU 21.37s WALL This run was terminated on: 16: 4:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=