Program PWSCF v.5.1.1 starts on 18Jul2015 at 1:12:57 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 82 44 12 6068 2402 346 Max 84 45 13 6070 2428 356 Sum 2635 1417 385 194217 77229 11239 bravais-lattice index = 14 lattice parameter (alat) = 12.1320 a.u. unit-cell volume = 2760.4623 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 12.132041 celldm(2)= 1.000000 celldm(3)= 1.785047 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.785047 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.560209 ) 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) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8925234 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8925234 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8925234 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8925234 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8925234 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8925234 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8925234 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8925234 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8925234 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8925234 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8925234 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8925234 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' i -i s_h -C2 -3C2' -3C2' -s_h G_7+ 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 2.00 -2.00 0.00 G_8+ 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 2.00 -2.00 0.00 G_9+ 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 -2.00 2.00 0.00 G_8- 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 -2.00 2.00 0.00 G_9- 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 -2.00 2.00 0.00 2S6 -2S6 2S3 -2S3 3s_v 3s_d -3s_v -3s_d G_7+ 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8+ 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9+ -2.00 2.00 0.00 0.00 0.00 0.00 G_7- -1.00 1.00 -1.73 1.73 0.00 0.00 G_8- -1.00 1.00 1.73 -1.73 0.00 0.00 G_9- 2.00 -2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 i 13 s_h -s_h 14 -14 3s_v-3s_v 15 -15 21 22 -22 -21 3s_d-3s_d 16 -16 24 -23 23 -24 2S3 17 18 2S6 19 20 -E -1 -2C6 -5 -6 -2C3 -7 -8 -i -13 -2S3 -17 -18 -2S6 -19 -20 Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1867365), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1867365), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1867365), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1867365), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 194217 G-vectors FFT dimensions: ( 64, 64, 120) Smooth grid: 77229 G-vectors FFT dimensions: ( 45, 45, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 616, 76) NL pseudopotentials 1.11 Mb ( 308, 236) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.05 Mb ( 6068) G-vector shells 0.02 Mb ( 2944) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 616, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.55 Mb ( 236, 2, 76) Arrays for rho mixing 2.00 Mb ( 16384, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.86119, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 58.6 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.31E-04, avg # of iterations = 2.9 total cpu time spent up to now is 13.4 secs total energy = -377.55929007 Ry Harris-Foulkes estimate = -377.72131748 Ry estimated scf accuracy < 0.43911131 Ry iteration # 2 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.86E-04, avg # of iterations = 2.1 total cpu time spent up to now is 16.9 secs total energy = -377.59519394 Ry Harris-Foulkes estimate = -377.60574835 Ry estimated scf accuracy < 0.04707500 Ry iteration # 3 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 5.9 total cpu time spent up to now is 21.7 secs total energy = -377.59998431 Ry Harris-Foulkes estimate = -377.60076473 Ry estimated scf accuracy < 0.00954709 Ry iteration # 4 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 2.1 total cpu time spent up to now is 25.2 secs total energy = -377.60039901 Ry Harris-Foulkes estimate = -377.60046845 Ry estimated scf accuracy < 0.00074373 Ry iteration # 5 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 11.9 total cpu time spent up to now is 31.0 secs total energy = -377.60047745 Ry Harris-Foulkes estimate = -377.60049059 Ry estimated scf accuracy < 0.00005065 Ry iteration # 6 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.91E-08, avg # of iterations = 3.0 total cpu time spent up to now is 34.8 secs total energy = -377.60047292 Ry Harris-Foulkes estimate = -377.60048623 Ry estimated scf accuracy < 0.00002436 Ry iteration # 7 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-08, avg # of iterations = 3.0 total cpu time spent up to now is 38.5 secs total energy = -377.60048019 Ry Harris-Foulkes estimate = -377.60048327 Ry estimated scf accuracy < 0.00000881 Ry iteration # 8 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 2.0 total cpu time spent up to now is 42.0 secs total energy = -377.60048122 Ry Harris-Foulkes estimate = -377.60048122 Ry estimated scf accuracy < 0.00000048 Ry iteration # 9 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.53E-10, avg # of iterations = 3.0 total cpu time spent up to now is 46.1 secs total energy = -377.60048123 Ry Harris-Foulkes estimate = -377.60048129 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-10, avg # of iterations = 3.0 total cpu time spent up to now is 49.9 secs total energy = -377.60048130 Ry Harris-Foulkes estimate = -377.60048129 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-11, avg # of iterations = 2.0 total cpu time spent up to now is 53.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9677 PWs) bands (ev): -24.2450 -24.2450 -24.2218 -24.2218 -24.2205 -24.2205 -24.1973 -24.1973 -23.9431 -23.9431 -23.9430 -23.9430 -9.0213 -9.0213 -8.9812 -8.9812 -8.9397 -8.9397 -8.8913 -8.8913 -8.6749 -8.6749 -8.6524 -8.6524 -8.1920 -8.1920 -8.1912 -8.1912 -8.1279 -8.1279 -8.1247 -8.1247 -8.0645 -8.0645 -8.0056 -8.0056 -7.9802 -7.9802 -7.9654 -7.9654 -7.8435 -7.8435 -7.7979 -7.7979 -7.7498 -7.7498 -7.7292 -7.7292 -5.1264 -5.1264 -5.0362 -5.0362 2.2019 2.2019 2.4098 2.4098 3.1817 3.1817 3.4809 3.4809 3.6782 3.6782 3.8046 3.8046 3.8646 3.8646 5.4049 5.4049 6.1738 6.1738 6.2006 6.2006 6.2148 6.2148 6.7085 6.7085 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 0.9972 0.9972 0.8110 0.8110 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 0.1867 ( 9659 PWs) bands (ev): -24.2418 -24.2418 -24.2331 -24.2331 -24.2092 -24.2092 -24.2005 -24.2005 -23.9431 -23.9431 -23.9431 -23.9431 -9.0141 -9.0141 -8.9959 -8.9959 -8.9223 -8.9223 -8.9000 -8.9000 -8.6695 -8.6695 -8.6582 -8.6582 -8.1805 -8.1805 -8.1759 -8.1759 -8.1521 -8.1521 -8.1424 -8.1424 -8.0357 -8.0357 -7.9968 -7.9968 -7.9946 -7.9946 -7.9746 -7.9746 -7.8339 -7.8339 -7.8111 -7.8111 -7.7440 -7.7440 -7.7337 -7.7337 -5.1007 -5.1007 -5.0556 -5.0556 2.2326 2.2326 2.3397 2.3397 3.1720 3.1720 3.2437 3.2437 3.7223 3.7223 3.8153 3.8153 4.3314 4.3314 5.1047 5.1047 6.0477 6.0478 6.3249 6.3249 6.3505 6.3505 6.5051 6.5051 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 0.9938 0.9938 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 0.2887-0.0000 ( 9656 PWs) bands (ev): -24.2414 -24.2414 -24.2231 -24.2231 -24.2187 -24.2187 -24.2004 -24.2004 -23.9436 -23.9436 -23.9434 -23.9434 -9.0151 -9.0151 -8.9714 -8.9714 -8.9542 -8.9542 -8.9001 -8.9001 -8.6975 -8.6975 -8.6768 -8.6768 -8.2037 -8.2037 -8.1690 -8.1690 -8.1514 -8.1514 -8.0932 -8.0932 -8.0740 -8.0740 -8.0065 -8.0065 -7.9811 -7.9811 -7.9457 -7.9457 -7.8274 -7.8274 -7.8183 -7.8183 -7.7545 -7.7545 -7.7438 -7.7438 -5.0589 -5.0589 -4.9992 -4.9992 2.2377 2.2377 2.2803 2.2803 3.1439 3.1439 3.2255 3.2255 3.7041 3.7041 3.8234 3.8234 4.6447 4.6447 5.4357 5.4357 5.8334 5.8334 6.2297 6.2297 6.3685 6.3686 6.5401 6.5401 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 0.9888 0.9888 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 0.1867 ( 9670 PWs) bands (ev): -24.2387 -24.2387 -24.2313 -24.2313 -24.2105 -24.2105 -24.2031 -24.2031 -23.9435 -23.9435 -23.9435 -23.9435 -9.0079 -9.0079 -8.9898 -8.9898 -8.9325 -8.9325 -8.9092 -8.9092 -8.6926 -8.6926 -8.6822 -8.6822 -8.1967 -8.1967 -8.1749 -8.1749 -8.1473 -8.1473 -8.1116 -8.1116 -8.0481 -8.0481 -8.0117 -8.0117 -7.9791 -7.9791 -7.9590 -7.9590 -7.8265 -7.8265 -7.8220 -7.8220 -7.7502 -7.7502 -7.7450 -7.7450 -5.0411 -5.0411 -5.0112 -5.0112 2.2219 2.2219 2.2457 2.2457 3.1661 3.1661 3.2038 3.2038 3.7293 3.7293 3.7820 3.7820 4.8489 4.8489 5.2175 5.2175 6.0355 6.0355 6.1952 6.1952 6.3332 6.3332 6.4751 6.4751 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9652 PWs) bands (ev): -24.2358 -24.2358 -24.2277 -24.2277 -24.2136 -24.2136 -24.2054 -24.2054 -23.9440 -23.9440 -23.9438 -23.9438 -9.0021 -9.0021 -8.9829 -8.9829 -8.9508 -8.9508 -8.9114 -8.9114 -8.7190 -8.7190 -8.7032 -8.7032 -8.2149 -8.2149 -8.1543 -8.1543 -8.1441 -8.1441 -8.1021 -8.1021 -8.0518 -8.0518 -8.0271 -8.0271 -7.9609 -7.9609 -7.9490 -7.9490 -7.8279 -7.8279 -7.8232 -7.8232 -7.7617 -7.7617 -7.7453 -7.7453 -4.9885 -4.9885 -4.9707 -4.9707 2.2124 2.2124 2.2412 2.2412 3.1660 3.1660 3.2522 3.2522 3.7642 3.7642 3.8421 3.8421 5.0940 5.0940 5.1400 5.1400 5.5394 5.5394 6.0967 6.0967 6.1272 6.1272 6.5425 6.5425 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 0.9999 0.9999 0.9573 0.9573 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 0.1867 ( 9648 PWs) bands (ev): -24.2343 -24.2343 -24.2304 -24.2304 -24.2109 -24.2109 -24.2070 -24.2070 -23.9439 -23.9439 -23.9439 -23.9439 -8.9974 -8.9974 -8.9881 -8.9881 -8.9399 -8.9399 -8.9205 -8.9205 -8.7152 -8.7152 -8.7073 -8.7073 -8.2072 -8.2072 -8.1835 -8.1835 -8.1182 -8.1182 -8.0784 -8.0784 -8.0737 -8.0737 -8.0363 -8.0363 -7.9579 -7.9579 -7.9519 -7.9519 -7.8281 -7.8281 -7.8259 -7.8259 -7.7560 -7.7560 -7.7481 -7.7481 -4.9813 -4.9813 -4.9724 -4.9724 2.1903 2.1903 2.2072 2.2072 3.1995 3.1995 3.2449 3.2449 3.7805 3.7805 3.8534 3.8534 4.9724 4.9724 5.0797 5.0797 5.8350 5.8350 6.0340 6.0340 6.2812 6.2812 6.4692 6.4692 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 0.9995 0.9995 0.9071 0.9071 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 0.4330-0.0000 ( 9635 PWs) bands (ev): -24.2358 -24.2358 -24.2277 -24.2277 -24.2136 -24.2136 -24.2054 -24.2054 -23.9440 -23.9440 -23.9438 -23.9438 -9.0039 -9.0039 -8.9823 -8.9823 -8.9466 -8.9466 -8.9150 -8.9150 -8.7236 -8.7236 -8.6988 -8.6988 -8.1985 -8.1985 -8.1666 -8.1666 -8.1440 -8.1440 -8.1057 -8.1057 -8.0711 -8.0711 -8.0066 -8.0066 -7.9833 -7.9833 -7.9235 -7.9235 -7.8402 -7.8402 -7.8065 -7.8065 -7.7612 -7.7612 -7.7532 -7.7532 -4.9932 -4.9932 -4.9683 -4.9683 2.2149 2.2149 2.3166 2.3166 3.2007 3.2007 3.2996 3.2996 3.5495 3.5495 3.7182 3.7182 5.1432 5.1432 5.2715 5.2715 5.7407 5.7407 5.9446 5.9446 6.1493 6.1493 6.4204 6.4204 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 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 0.4330 0.1867 ( 9642 PWs) bands (ev): -24.2343 -24.2343 -24.2304 -24.2304 -24.2109 -24.2109 -24.2070 -24.2070 -23.9439 -23.9439 -23.9438 -23.9438 -8.9984 -8.9984 -8.9866 -8.9866 -8.9398 -8.9398 -8.9218 -8.9218 -8.7214 -8.7214 -8.7012 -8.7012 -8.1982 -8.1982 -8.1732 -8.1732 -8.1446 -8.1446 -8.0831 -8.0831 -8.0771 -8.0771 -8.0145 -8.0145 -7.9867 -7.9867 -7.9265 -7.9265 -7.8401 -7.8401 -7.8064 -7.8064 -7.7592 -7.7592 -7.7540 -7.7540 -4.9855 -4.9855 -4.9703 -4.9703 2.1970 2.1970 2.2816 2.2816 3.1922 3.1922 3.2428 3.2428 3.6210 3.6210 3.8042 3.8042 5.0838 5.0838 5.1683 5.1683 5.6659 5.6659 5.8917 5.8917 6.3904 6.3904 6.6412 6.6412 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 0.9972 0.9972 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 3.8844 ev ! total energy = -377.60048132 Ry Harris-Foulkes estimate = -377.60048130 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -113.24117780 Ry hartree contribution = 71.19701155 Ry xc contribution = -121.49596574 Ry ewald contribution = -214.06019737 Ry smearing contrib. (-TS) = -0.00015196 Ry convergence has been achieved in 11 iterations Writing output data file Rb3Bi.save init_run : 2.48s CPU 3.43s WALL ( 1 calls) electrons : 45.62s CPU 47.76s WALL ( 1 calls) Called by init_run: wfcinit : 1.57s CPU 1.92s WALL ( 1 calls) potinit : 0.12s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 33.55s CPU 35.01s WALL ( 12 calls) sum_band : 7.15s CPU 7.42s WALL ( 12 calls) v_of_rho : 0.19s CPU 0.25s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.18s CPU 0.21s WALL ( 12 calls) newd : 4.85s CPU 4.86s WALL ( 12 calls) mix_rho : 0.14s CPU 0.19s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 200 calls) cegterg : 31.29s CPU 32.73s WALL ( 96 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.40s WALL ( 96 calls) addusdens : 2.09s CPU 2.09s WALL ( 12 calls) Called by *egterg: h_psi : 20.83s CPU 22.15s WALL ( 471 calls) s_psi : 2.29s CPU 2.30s WALL ( 471 calls) g_psi : 0.05s CPU 0.04s WALL ( 367 calls) cdiaghg : 5.73s CPU 5.60s WALL ( 455 calls) cegterg:over : 1.44s CPU 1.38s WALL ( 367 calls) cegterg:upda : 0.62s CPU 0.80s WALL ( 367 calls) cegterg:last : 0.35s CPU 0.39s WALL ( 96 calls) Called by h_psi: h_psi:vloc : 17.33s CPU 18.56s WALL ( 471 calls) h_psi:vnl : 3.48s CPU 3.56s WALL ( 471 calls) add_vuspsi : 1.78s CPU 1.90s WALL ( 471 calls) General routines calbec : 2.32s CPU 2.24s WALL ( 567 calls) fft : 0.50s CPU 0.57s WALL ( 366 calls) ffts : 0.05s CPU 0.06s WALL ( 96 calls) fftw : 19.88s CPU 21.08s WALL ( 86724 calls) interpolate : 0.19s CPU 0.19s WALL ( 96 calls) Parallel routines fft_scatter : 12.83s CPU 13.02s WALL ( 87186 calls) PWSCF : 50.25s CPU 56.00s WALL This run was terminated on: 1:13:53 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=