Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:28:36 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 43 12 2696 1064 162 Max 81 44 13 2700 1081 164 Sum 2575 1393 397 86307 34327 5209 bravais-lattice index = 14 lattice parameter (alat) = 12.0114 a.u. unit-cell volume = 1225.3796 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 259.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.011444 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 Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Rb read from file: /home/autes/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 Bi 5.00 208.98040 Bi( 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 86307 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 34327 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 288, 40) NL pseudopotentials 0.26 Mb ( 144, 118) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2698) G-vector shells 0.00 Mb ( 552) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 288, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.14 Mb ( 118, 2, 40) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 31.93059, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 43.1 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 2.6 total cpu time spent up to now is 8.5 secs total energy = -188.77473202 Ry Harris-Foulkes estimate = -188.83943617 Ry estimated scf accuracy < 0.17270185 Ry iteration # 2 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 10.8 secs total energy = -188.78690594 Ry Harris-Foulkes estimate = -188.79248785 Ry estimated scf accuracy < 0.02192295 Ry iteration # 3 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.85E-05, avg # of iterations = 7.4 total cpu time spent up to now is 14.4 secs total energy = -188.78929985 Ry Harris-Foulkes estimate = -188.78969553 Ry estimated scf accuracy < 0.00450562 Ry iteration # 4 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 3.3 total cpu time spent up to now is 16.9 secs total energy = -188.78949583 Ry Harris-Foulkes estimate = -188.78951499 Ry estimated scf accuracy < 0.00028702 Ry iteration # 5 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.97E-07, avg # of iterations = 5.7 total cpu time spent up to now is 20.0 secs total energy = -188.78952143 Ry Harris-Foulkes estimate = -188.78953463 Ry estimated scf accuracy < 0.00002874 Ry iteration # 6 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 22.5 secs total energy = -188.78952268 Ry Harris-Foulkes estimate = -188.78952547 Ry estimated scf accuracy < 0.00000527 Ry iteration # 7 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 3.0 total cpu time spent up to now is 25.1 secs total energy = -188.78952437 Ry Harris-Foulkes estimate = -188.78952503 Ry estimated scf accuracy < 0.00000199 Ry iteration # 8 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.22E-09, avg # of iterations = 2.3 total cpu time spent up to now is 27.5 secs total energy = -188.78952471 Ry Harris-Foulkes estimate = -188.78952469 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 3.8 total cpu time spent up to now is 30.6 secs total energy = -188.78952474 Ry Harris-Foulkes estimate = -188.78952473 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-11, avg # of iterations = 3.3 total cpu time spent up to now is 33.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -24.0399 -24.0399 -23.1641 -23.1641 -23.1470 -23.1470 -8.7721 -8.7721 -7.9515 -7.9515 -7.9073 -7.9073 -7.9073 -7.9073 -7.8084 -7.8084 -7.0961 -7.0961 -7.0961 -7.0961 -6.9210 -6.9210 -6.9210 -6.9210 -4.2966 -4.2966 3.2693 3.2693 4.4837 4.4837 4.6429 4.6429 4.6429 4.6429 6.6192 6.6192 6.6192 6.6192 7.8175 7.8175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 4291 PWs) bands (ev): -24.0392 -24.0392 -23.1630 -23.1630 -23.1489 -23.1489 -8.7721 -8.7721 -8.0272 -8.0272 -7.9153 -7.9153 -7.8504 -7.8504 -7.7934 -7.7934 -7.0780 -7.0780 -7.0732 -7.0732 -6.9621 -6.9621 -6.9317 -6.9317 -4.2488 -4.2488 3.1028 3.1028 4.0426 4.0426 4.6019 4.6019 5.6593 5.6593 6.9082 6.9082 6.9404 6.9404 7.5272 7.5272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 4305 PWs) bands (ev): -24.0381 -24.0381 -23.1594 -23.1594 -23.1538 -23.1538 -8.7720 -8.7720 -8.0731 -8.0731 -7.9277 -7.9277 -7.8930 -7.8930 -7.7073 -7.7073 -7.0428 -7.0428 -7.0423 -7.0423 -7.0215 -7.0215 -6.9552 -6.9552 -4.1800 -4.1800 2.9425 2.9425 3.9358 3.9358 4.5604 4.5604 6.4172 6.4172 7.4882 7.4882 7.5574 7.5574 7.5709 7.5709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 4291 PWs) bands (ev): -24.0392 -24.0392 -23.1630 -23.1630 -23.1489 -23.1489 -8.7721 -8.7721 -8.0272 -8.0272 -7.9153 -7.9153 -7.8504 -7.8504 -7.7934 -7.7934 -7.0780 -7.0780 -7.0732 -7.0732 -6.9621 -6.9621 -6.9317 -6.9317 -4.2488 -4.2488 3.1028 3.1028 4.0426 4.0426 4.6019 4.6019 5.6593 5.6593 6.9082 6.9082 6.9404 6.9404 7.5272 7.5273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 4272 PWs) bands (ev): -24.0389 -24.0389 -23.1629 -23.1629 -23.1492 -23.1492 -8.7721 -8.7721 -8.0495 -8.0495 -7.9087 -7.9087 -7.8384 -7.8384 -7.7945 -7.7945 -7.0860 -7.0860 -7.0512 -7.0512 -6.9838 -6.9838 -6.9248 -6.9248 -4.2354 -4.2354 3.0523 3.0523 4.0470 4.0470 4.6913 4.6913 5.7431 5.7431 6.8852 6.8852 7.0451 7.0451 7.1076 7.1076 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 4285 PWs) bands (ev): -24.0379 -24.0379 -23.1607 -23.1607 -23.1526 -23.1526 -8.7719 -8.7719 -8.0856 -8.0856 -7.9542 -7.9542 -7.8392 -7.8392 -7.7273 -7.7273 -7.0723 -7.0723 -7.0349 -7.0349 -7.0079 -7.0079 -6.9403 -6.9403 -4.1804 -4.1804 2.9835 2.9835 3.9887 3.9887 4.5912 4.5912 6.3533 6.3533 6.8820 6.8820 7.2008 7.2008 7.3625 7.3625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 4277 PWs) bands (ev): -24.0375 -24.0375 -23.1574 -23.1574 -23.1562 -23.1562 -8.7719 -8.7719 -8.0830 -8.0830 -7.9952 -7.9952 -7.8259 -7.8259 -7.7060 -7.7060 -7.0654 -7.0654 -7.0490 -7.0490 -6.9901 -6.9901 -6.9559 -6.9559 -4.1609 -4.1609 3.0059 3.0059 3.9489 3.9489 4.4577 4.4577 6.5623 6.5623 6.8590 6.8590 7.7329 7.7329 7.7689 7.7689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 4281 PWs) bands (ev): -24.0383 -24.0383 -23.1613 -23.1613 -23.1516 -23.1516 -8.7720 -8.7720 -8.0618 -8.0618 -7.9610 -7.9610 -7.8235 -7.8235 -7.7534 -7.7534 -7.0722 -7.0722 -7.0306 -7.0306 -7.0113 -7.0113 -6.9400 -6.9400 -4.1993 -4.1993 3.0099 3.0099 3.9699 3.9699 4.5367 4.5367 6.3117 6.3117 7.0389 7.0389 7.2805 7.2806 7.4345 7.4345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 4305 PWs) bands (ev): -24.0381 -24.0381 -23.1594 -23.1594 -23.1538 -23.1538 -8.7720 -8.7720 -8.0731 -8.0731 -7.9277 -7.9277 -7.8930 -7.8930 -7.7073 -7.7073 -7.0428 -7.0428 -7.0423 -7.0423 -7.0215 -7.0215 -6.9552 -6.9552 -4.1800 -4.1800 2.9425 2.9425 3.9358 3.9358 4.5604 4.5604 6.4172 6.4172 7.4882 7.4882 7.5574 7.5574 7.5709 7.5709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 4285 PWs) bands (ev): -24.0379 -24.0379 -23.1607 -23.1607 -23.1526 -23.1526 -8.7719 -8.7719 -8.0856 -8.0856 -7.9542 -7.9542 -7.8392 -7.8392 -7.7273 -7.7273 -7.0723 -7.0723 -7.0349 -7.0349 -7.0079 -7.0079 -6.9403 -6.9403 -4.1804 -4.1804 2.9835 2.9835 3.9887 3.9887 4.5912 4.5912 6.3533 6.3533 6.8820 6.8820 7.2008 7.2008 7.3625 7.3625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 4292 PWs) bands (ev): -24.0374 -24.0374 -23.1609 -23.1609 -23.1530 -23.1530 -8.7719 -8.7719 -8.1217 -8.1217 -7.9098 -7.9098 -7.8903 -7.8903 -7.6960 -7.6960 -7.0885 -7.0885 -7.0536 -7.0536 -6.9735 -6.9735 -6.9362 -6.9362 -4.1597 -4.1597 2.9836 2.9836 4.1107 4.1107 4.7601 4.7601 5.9579 5.9579 6.1984 6.1984 7.4883 7.4883 7.6638 7.6638 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 0.8346 0.8346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 4292 PWs) bands (ev): -24.0372 -24.0372 -23.1592 -23.1592 -23.1549 -23.1549 -8.7718 -8.7718 -8.1163 -8.1163 -7.9797 -7.9797 -7.8309 -7.8309 -7.6931 -7.6931 -7.0868 -7.0868 -7.0578 -7.0578 -6.9596 -6.9596 -6.9503 -6.9503 -4.1491 -4.1491 3.0470 3.0470 4.0581 4.0581 4.5460 4.5460 5.9620 5.9620 6.5095 6.5095 7.8700 7.8700 7.9241 7.9242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 4277 PWs) bands (ev): -24.0375 -24.0375 -23.1574 -23.1574 -23.1562 -23.1562 -8.7719 -8.7719 -8.0830 -8.0830 -7.9952 -7.9952 -7.8259 -7.8259 -7.7060 -7.7060 -7.0654 -7.0654 -7.0490 -7.0490 -6.9901 -6.9901 -6.9559 -6.9559 -4.1609 -4.1609 3.0059 3.0059 3.9489 3.9489 4.4577 4.4577 6.5623 6.5623 6.8590 6.8590 7.7329 7.7329 7.7689 7.7689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 4285 PWs) bands (ev): -24.0379 -24.0379 -23.1607 -23.1607 -23.1526 -23.1526 -8.7719 -8.7719 -8.0856 -8.0856 -7.9542 -7.9542 -7.8392 -7.8392 -7.7273 -7.7273 -7.0723 -7.0723 -7.0349 -7.0349 -7.0079 -7.0079 -6.9403 -6.9403 -4.1804 -4.1804 2.9835 2.9835 3.9887 3.9887 4.5912 4.5912 6.3533 6.3533 6.8820 6.8820 7.2008 7.2008 7.3625 7.3625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 4281 PWs) bands (ev): -24.0383 -24.0383 -23.1613 -23.1613 -23.1516 -23.1516 -8.7720 -8.7720 -8.0618 -8.0618 -7.9610 -7.9610 -7.8235 -7.8235 -7.7534 -7.7534 -7.0722 -7.0722 -7.0306 -7.0306 -7.0113 -7.0113 -6.9400 -6.9400 -4.1993 -4.1993 3.0099 3.0099 3.9699 3.9699 4.5367 4.5367 6.3117 6.3117 7.0389 7.0389 7.2805 7.2805 7.4345 7.4345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 4293 PWs) bands (ev): -24.0373 -24.0373 -23.1586 -23.1586 -23.1553 -23.1553 -8.7719 -8.7719 -8.1000 -8.1000 -7.9990 -7.9990 -7.8094 -7.8094 -7.7082 -7.7082 -7.0742 -7.0742 -7.0597 -7.0597 -6.9731 -6.9731 -6.9495 -6.9495 -4.1539 -4.1539 3.0482 3.0482 4.0155 4.0155 4.4443 4.4443 6.1806 6.1806 6.9407 6.9407 7.3904 7.3904 7.7488 7.7488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 4277 PWs) bands (ev): -24.0375 -24.0375 -23.1574 -23.1574 -23.1562 -23.1562 -8.7719 -8.7719 -8.0830 -8.0830 -7.9952 -7.9952 -7.8259 -7.8259 -7.7060 -7.7060 -7.0654 -7.0654 -7.0490 -7.0490 -6.9901 -6.9901 -6.9559 -6.9559 -4.1609 -4.1609 3.0059 3.0059 3.9489 3.9489 4.4577 4.4577 6.5623 6.5623 6.8590 6.8590 7.7329 7.7329 7.7689 7.7689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 4293 PWs) bands (ev): -24.0373 -24.0373 -23.1586 -23.1586 -23.1553 -23.1553 -8.7719 -8.7719 -8.1000 -8.1000 -7.9990 -7.9990 -7.8094 -7.8094 -7.7082 -7.7082 -7.0742 -7.0742 -7.0597 -7.0597 -6.9731 -6.9731 -6.9495 -6.9495 -4.1539 -4.1539 3.0482 3.0482 4.0155 4.0155 4.4443 4.4443 6.1806 6.1806 6.9407 6.9407 7.3904 7.3904 7.7488 7.7489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 4292 PWs) bands (ev): -24.0372 -24.0372 -23.1592 -23.1592 -23.1549 -23.1549 -8.7718 -8.7718 -8.1163 -8.1163 -7.9797 -7.9797 -7.8309 -7.8309 -7.6931 -7.6931 -7.0868 -7.0868 -7.0578 -7.0578 -6.9596 -6.9596 -6.9503 -6.9503 -4.1491 -4.1491 3.0470 3.0470 4.0581 4.0581 4.5460 4.5460 5.9620 5.9620 6.5095 6.5095 7.8700 7.8700 7.9241 7.9241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7821 ev ! total energy = -188.78952475 Ry Harris-Foulkes estimate = -188.78952474 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -47.71093483 Ry hartree contribution = 31.99448093 Ry xc contribution = -60.77774975 Ry ewald contribution = -112.29527710 Ry smearing contrib. (-TS) = -0.00004401 Ry convergence has been achieved in 10 iterations Writing output data file Rb3Bi.save init_run : 1.47s CPU 1.68s WALL ( 1 calls) electrons : 29.68s CPU 30.25s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 1.12s WALL ( 1 calls) potinit : 0.05s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 23.82s CPU 24.14s WALL ( 11 calls) sum_band : 4.45s CPU 4.52s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.10s WALL ( 11 calls) newd : 1.30s CPU 1.30s WALL ( 11 calls) mix_rho : 0.07s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 437 calls) cegterg : 22.71s CPU 22.99s WALL ( 209 calls) Called by sum_band: sum_band:bec : 0.13s CPU 0.23s WALL ( 209 calls) addusdens : 0.49s CPU 0.49s WALL ( 11 calls) Called by *egterg: h_psi : 17.83s CPU 18.39s WALL ( 1003 calls) s_psi : 0.92s CPU 0.96s WALL ( 1003 calls) g_psi : 0.02s CPU 0.03s WALL ( 775 calls) cdiaghg : 3.38s CPU 3.03s WALL ( 965 calls) cegterg:over : 0.54s CPU 0.53s WALL ( 775 calls) cegterg:upda : 0.08s CPU 0.27s WALL ( 775 calls) cegterg:last : 0.04s CPU 0.11s WALL ( 209 calls) Called by h_psi: h_psi:vloc : 16.74s CPU 16.97s WALL ( 1003 calls) h_psi:vnl : 1.08s CPU 1.40s WALL ( 1003 calls) add_vuspsi : 0.51s CPU 0.70s WALL ( 1003 calls) General routines calbec : 0.81s CPU 0.91s WALL ( 1212 calls) fft : 0.28s CPU 0.30s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 19.98s CPU 19.42s WALL ( 103004 calls) interpolate : 0.09s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 19.11s CPU 13.05s WALL ( 103427 calls) PWSCF : 33.03s CPU 35.14s WALL This run was terminated on: 14:29:11 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=