Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 2:36:58 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 65 26 7 6475 1638 233 Max 66 27 8 6488 1671 242 Sum 4741 1915 511 466851 119271 16963 bravais-lattice index = 14 lattice parameter (alat) = 12.2643 a.u. unit-cell volume = 2828.3722 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 12.264322 celldm(2)= 1.000000 celldm(3)= 1.770416 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 1.770416 ) 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 0.564839 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 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 Bi 15.00 208.98040 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 ) ( -0.8852080 ) 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 ) ( -0.8852080 ) 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 ) ( -0.8852080 ) 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 ) ( -0.8852080 ) 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 ) ( -0.8852080 ) 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 ) ( -0.8852080 ) 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 ) ( -0.8852080 ) 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 ) ( -0.8852080 ) 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 ) ( -0.8852080 ) 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 ) ( -0.8852080 ) 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 ) ( -0.8852080 ) 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 ) ( -0.8852080 ) 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 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] 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 0.1882797), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1882797), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1882797), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1882797), 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: 466851 G-vectors FFT dimensions: ( 90, 90, 150) Smooth grid: 119271 G-vectors FFT dimensions: ( 54, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 422, 100) NL pseudopotentials 0.88 Mb ( 211, 272) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.05 Mb ( 6488) G-vector shells 0.02 Mb ( 3184) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.58 Mb ( 422, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.83 Mb ( 272, 2, 100) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 83.86119, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 51.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.92E-04, avg # of iterations = 6.8 total cpu time spent up to now is 18.3 secs total energy = -664.76744545 Ry Harris-Foulkes estimate = -665.01691947 Ry estimated scf accuracy < 0.39328495 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-04, avg # of iterations = 5.8 total cpu time spent up to now is 24.6 secs total energy = -664.83453439 Ry Harris-Foulkes estimate = -664.99812792 Ry estimated scf accuracy < 0.32034330 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 2.4 total cpu time spent up to now is 29.2 secs total energy = -664.90810840 Ry Harris-Foulkes estimate = -664.90983046 Ry estimated scf accuracy < 0.00580367 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 11.6 total cpu time spent up to now is 37.8 secs total energy = -664.91020510 Ry Harris-Foulkes estimate = -664.91019662 Ry estimated scf accuracy < 0.00026288 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-07, avg # of iterations = 4.4 total cpu time spent up to now is 42.9 secs total energy = -664.91024049 Ry Harris-Foulkes estimate = -664.91023747 Ry estimated scf accuracy < 0.00000498 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-09, avg # of iterations = 4.0 total cpu time spent up to now is 48.9 secs total energy = -664.91024215 Ry Harris-Foulkes estimate = -664.91024224 Ry estimated scf accuracy < 0.00000062 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 54.0 secs total energy = -664.91024231 Ry Harris-Foulkes estimate = -664.91024231 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 3.0 total cpu time spent up to now is 61.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14885 PWs) bands (ev): -23.7023 -23.7023 -23.6805 -23.6805 -23.6799 -23.6799 -23.6581 -23.6581 -23.4196 -23.4196 -23.4195 -23.4195 -18.1997 -18.1997 -18.1996 -18.1996 -18.1930 -18.1930 -18.1930 -18.1930 -15.2200 -15.2200 -15.2197 -15.2197 -15.2121 -15.2121 -15.2120 -15.2120 -15.2106 -15.2106 -15.2106 -15.2106 -8.4726 -8.4726 -8.4321 -8.4321 -8.3974 -8.3974 -8.3486 -8.3486 -8.1456 -8.1456 -8.1252 -8.1252 -7.6425 -7.6425 -7.6389 -7.6389 -7.5806 -7.5806 -7.5785 -7.5785 -7.5204 -7.5204 -7.4603 -7.4603 -7.4415 -7.4415 -7.4233 -7.4233 -7.3130 -7.3130 -7.2704 -7.2704 -7.2204 -7.2204 -7.2020 -7.2020 -4.5682 -4.5682 -4.4859 -4.4859 2.7757 2.7757 2.9791 2.9791 3.7540 3.7540 4.0234 4.0234 4.2561 4.2561 4.3833 4.3833 4.4295 4.4295 5.8948 5.8948 6.6882 6.6882 6.7638 6.7638 6.7781 6.7781 7.2340 7.2341 7.3633 7.3633 7.4272 7.4272 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 0.8017 0.8017 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 0.0000 0.1883 ( 14891 PWs) bands (ev): -23.6994 -23.6994 -23.6913 -23.6913 -23.6692 -23.6692 -23.6611 -23.6611 -23.4196 -23.4196 -23.4196 -23.4196 -18.1997 -18.1997 -18.1996 -18.1996 -18.1930 -18.1930 -18.1930 -18.1930 -15.2199 -15.2199 -15.2198 -15.2198 -15.2121 -15.2121 -15.2121 -15.2121 -15.2106 -15.2106 -15.2106 -15.2106 -8.4657 -8.4657 -8.4477 -8.4477 -8.3793 -8.3793 -8.3572 -8.3572 -8.1407 -8.1407 -8.1304 -8.1304 -7.6287 -7.6287 -7.6277 -7.6277 -7.6017 -7.6017 -7.5969 -7.5969 -7.4932 -7.4932 -7.4569 -7.4569 -7.4501 -7.4501 -7.4317 -7.4317 -7.3041 -7.3041 -7.2829 -7.2829 -7.2152 -7.2152 -7.2061 -7.2061 -4.5447 -4.5447 -4.5036 -4.5036 2.8050 2.8050 2.9092 2.9092 3.7439 3.7439 3.8102 3.8102 4.2974 4.2974 4.3839 4.3839 4.8796 4.8796 5.6194 5.6194 6.5735 6.5735 6.8848 6.8848 6.9103 6.9103 7.0265 7.0265 7.1846 7.1846 7.2306 7.2306 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 14897 PWs) bands (ev): -23.6992 -23.6992 -23.6829 -23.6829 -23.6772 -23.6772 -23.6609 -23.6609 -23.4200 -23.4200 -23.4199 -23.4199 -18.1997 -18.1997 -18.1996 -18.1996 -18.1929 -18.1929 -18.1929 -18.1929 -15.2200 -15.2200 -15.2198 -15.2198 -15.2121 -15.2121 -15.2120 -15.2120 -15.2103 -15.2103 -15.2103 -15.2103 -8.4666 -8.4666 -8.4234 -8.4234 -8.4097 -8.4097 -8.3566 -8.3566 -8.1649 -8.1649 -8.1466 -8.1466 -7.6522 -7.6522 -7.6206 -7.6206 -7.6028 -7.6028 -7.5480 -7.5480 -7.5297 -7.5297 -7.4656 -7.4656 -7.4393 -7.4393 -7.4056 -7.4056 -7.2983 -7.2983 -7.2892 -7.2892 -7.2244 -7.2244 -7.2153 -7.2153 -4.5090 -4.5090 -4.4539 -4.4539 2.8077 2.8077 2.8500 2.8500 3.7193 3.7193 3.7915 3.7915 4.2632 4.2632 4.3960 4.3960 5.1829 5.1829 5.9898 5.9898 6.3535 6.3535 6.7339 6.7339 6.9150 6.9150 7.0650 7.0650 7.1793 7.1793 7.5164 7.5366 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9792 0.9792 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 0.0000 0.0000 k = 0.0000 0.2887 0.1883 ( 14900 PWs) bands (ev): -23.6966 -23.6966 -23.6899 -23.6899 -23.6701 -23.6701 -23.6634 -23.6634 -23.4200 -23.4200 -23.4199 -23.4199 -18.1997 -18.1997 -18.1996 -18.1996 -18.1929 -18.1929 -18.1929 -18.1929 -15.2200 -15.2200 -15.2199 -15.2199 -15.2120 -15.2120 -15.2120 -15.2120 -15.2103 -15.2103 -15.2103 -15.2103 -8.4599 -8.4599 -8.4424 -8.4424 -8.3877 -8.3877 -8.3652 -8.3652 -8.1605 -8.1605 -8.1513 -8.1513 -7.6457 -7.6457 -7.6254 -7.6254 -7.5994 -7.5994 -7.5659 -7.5659 -7.5051 -7.5051 -7.4714 -7.4714 -7.4364 -7.4364 -7.4177 -7.4177 -7.2973 -7.2973 -7.2928 -7.2928 -7.2207 -7.2207 -7.2163 -7.2163 -4.4925 -4.4925 -4.4649 -4.4649 2.7923 2.7923 2.8159 2.8159 3.7380 3.7380 3.7712 3.7712 4.2930 4.2930 4.3519 4.3519 5.3886 5.3886 5.7652 5.7652 6.5524 6.5524 6.7093 6.7093 6.8665 6.8665 7.0210 7.0210 7.1032 7.1032 7.3057 7.3057 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 14932 PWs) bands (ev): -23.6942 -23.6942 -23.6870 -23.6870 -23.6726 -23.6726 -23.6653 -23.6653 -23.4204 -23.4204 -23.4202 -23.4202 -18.1997 -18.1997 -18.1997 -18.1997 -18.1928 -18.1928 -18.1928 -18.1928 -15.2201 -15.2201 -15.2200 -15.2200 -15.2120 -15.2120 -15.2120 -15.2120 -15.2100 -15.2100 -15.2100 -15.2100 -8.4544 -8.4544 -8.4358 -8.4358 -8.4034 -8.4034 -8.3671 -8.3671 -8.1834 -8.1834 -8.1697 -8.1697 -7.6622 -7.6622 -7.6100 -7.6100 -7.5941 -7.5941 -7.5555 -7.5555 -7.5109 -7.5109 -7.4857 -7.4857 -7.4196 -7.4196 -7.4085 -7.4085 -7.2986 -7.2986 -7.2942 -7.2942 -7.2315 -7.2315 -7.2170 -7.2170 -4.4467 -4.4467 -4.4296 -4.4296 2.7826 2.7826 2.8071 2.8071 3.7406 3.7406 3.8163 3.8163 4.3164 4.3164 4.4057 4.4057 5.6455 5.6455 5.6969 5.6969 6.0430 6.0430 6.6377 6.6377 6.6624 6.6624 7.0677 7.0677 7.5249 7.5249 7.6920 7.6923 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9585 0.9585 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 0.0000 0.0000 k = 0.0000-0.5774 0.1883 ( 14884 PWs) bands (ev): -23.6928 -23.6928 -23.6893 -23.6893 -23.6703 -23.6703 -23.6668 -23.6668 -23.4204 -23.4204 -23.4203 -23.4203 -18.1997 -18.1997 -18.1997 -18.1997 -18.1928 -18.1928 -18.1928 -18.1928 -15.2200 -15.2200 -15.2200 -15.2200 -15.2120 -15.2120 -15.2120 -15.2120 -15.2100 -15.2100 -15.2100 -15.2100 -8.4500 -8.4500 -8.4411 -8.4411 -8.3932 -8.3932 -8.3754 -8.3754 -8.1801 -8.1801 -8.1733 -8.1733 -7.6553 -7.6553 -7.6336 -7.6336 -7.5733 -7.5733 -7.5359 -7.5359 -7.5284 -7.5284 -7.4944 -7.4944 -7.4169 -7.4169 -7.4114 -7.4114 -7.2987 -7.2987 -7.2966 -7.2966 -7.2265 -7.2265 -7.2195 -7.2195 -4.4398 -4.4398 -4.4312 -4.4312 2.7600 2.7600 2.7753 2.7753 3.7698 3.7698 3.8099 3.8099 4.3379 4.3379 4.4154 4.4154 5.5191 5.5191 5.6303 5.6303 6.3759 6.3759 6.5464 6.5464 6.8177 6.8177 6.9880 6.9880 7.1644 7.1644 7.4656 7.4656 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 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9189 0.9189 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 14899 PWs) bands (ev): -23.6942 -23.6942 -23.6870 -23.6870 -23.6726 -23.6726 -23.6653 -23.6653 -23.4204 -23.4204 -23.4202 -23.4202 -18.1997 -18.1997 -18.1997 -18.1997 -18.1929 -18.1929 -18.1927 -18.1927 -15.2201 -15.2201 -15.2200 -15.2200 -15.2121 -15.2121 -15.2119 -15.2119 -15.2102 -15.2102 -15.2098 -15.2098 -8.4559 -8.4559 -8.4352 -8.4352 -8.3999 -8.3999 -8.3703 -8.3703 -8.1869 -8.1869 -8.1662 -8.1662 -7.6491 -7.6491 -7.6194 -7.6194 -7.5944 -7.5944 -7.5584 -7.5584 -7.5272 -7.5272 -7.4682 -7.4682 -7.4400 -7.4400 -7.3855 -7.3855 -7.3105 -7.3105 -7.2792 -7.2792 -7.2307 -7.2307 -7.2238 -7.2238 -4.4506 -4.4506 -4.4276 -4.4276 2.7848 2.7848 2.8782 2.8782 3.7703 3.7703 3.8667 3.8667 4.1070 4.1070 4.2839 4.2839 5.7006 5.7006 5.8232 5.8232 6.2566 6.2566 6.4926 6.4926 6.6878 6.6878 6.9417 6.9417 7.4817 7.4817 7.6320 7.6322 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 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 0.0000 0.0000 k = 0.2500 0.4330 0.1883 ( 14884 PWs) bands (ev): -23.6928 -23.6928 -23.6893 -23.6893 -23.6703 -23.6703 -23.6668 -23.6668 -23.4204 -23.4204 -23.4203 -23.4203 -18.1997 -18.1997 -18.1997 -18.1997 -18.1929 -18.1929 -18.1927 -18.1927 -15.2201 -15.2201 -15.2200 -15.2200 -15.2121 -15.2121 -15.2119 -15.2119 -15.2102 -15.2102 -15.2098 -15.2098 -8.4508 -8.4508 -8.4399 -8.4399 -8.3931 -8.3931 -8.3766 -8.3766 -8.1850 -8.1850 -8.1682 -8.1682 -7.6483 -7.6483 -7.6245 -7.6245 -7.5961 -7.5961 -7.5392 -7.5392 -7.5317 -7.5317 -7.4756 -7.4756 -7.4427 -7.4427 -7.3884 -7.3884 -7.3105 -7.3105 -7.2790 -7.2790 -7.2286 -7.2286 -7.2248 -7.2248 -4.4433 -4.4433 -4.4296 -4.4296 2.7673 2.7673 2.8443 2.8443 3.7582 3.7582 3.8106 3.8106 4.1839 4.1839 4.3662 4.3662 5.6367 5.6367 5.7244 5.7244 6.2053 6.2053 6.4340 6.4340 6.9080 6.9080 7.1602 7.1602 7.4709 7.4710 7.5222 7.5223 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 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 0.0000 0.0000 the Fermi energy is 4.4485 ev ! total energy = -664.91024231 Ry Harris-Foulkes estimate = -664.91024231 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -293.15150798 Ry hartree contribution = 171.07039612 Ry xc contribution = -180.47737273 Ry ewald contribution = -362.35160110 Ry smearing contrib. (-TS) = -0.00015663 Ry convergence has been achieved in 8 iterations Writing output data file Rb3Bi.save init_run : 2.44s CPU 2.65s WALL ( 1 calls) electrons : 53.04s CPU 55.42s WALL ( 1 calls) Called by init_run: wfcinit : 1.70s CPU 1.75s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 43.45s CPU 43.83s WALL ( 9 calls) sum_band : 7.44s CPU 8.50s WALL ( 9 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 9 calls) v_h : 0.01s CPU 0.02s WALL ( 9 calls) v_xc : 0.20s CPU 0.19s WALL ( 9 calls) newd : 1.84s CPU 2.86s WALL ( 9 calls) mix_rho : 0.11s CPU 0.12s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.08s WALL ( 152 calls) cegterg : 42.24s CPU 42.56s WALL ( 72 calls) Called by sum_band: sum_band:bec : 0.65s CPU 0.67s WALL ( 72 calls) addusdens : 1.18s CPU 2.16s WALL ( 9 calls) Called by *egterg: h_psi : 25.48s CPU 25.79s WALL ( 450 calls) s_psi : 1.86s CPU 1.83s WALL ( 450 calls) g_psi : 0.03s CPU 0.03s WALL ( 370 calls) cdiaghg : 12.64s CPU 12.67s WALL ( 434 calls) cegterg:over : 1.44s CPU 1.44s WALL ( 370 calls) cegterg:upda : 1.05s CPU 1.09s WALL ( 370 calls) cegterg:last : 0.38s CPU 0.35s WALL ( 72 calls) cdiaghg:chol : 0.46s CPU 0.47s WALL ( 434 calls) cdiaghg:inve : 0.35s CPU 0.35s WALL ( 434 calls) cdiaghg:para : 0.85s CPU 0.78s WALL ( 868 calls) Called by h_psi: h_psi:vloc : 22.42s CPU 22.70s WALL ( 450 calls) h_psi:vnl : 3.01s CPU 3.03s WALL ( 450 calls) add_vuspsi : 1.54s CPU 1.54s WALL ( 450 calls) General routines calbec : 2.00s CPU 2.01s WALL ( 522 calls) fft : 0.54s CPU 0.54s WALL ( 273 calls) ffts : 0.04s CPU 0.04s WALL ( 72 calls) fftw : 25.12s CPU 25.52s WALL ( 91348 calls) interpolate : 0.18s CPU 0.18s WALL ( 72 calls) Parallel routines fft_scatter : 16.05s CPU 16.59s WALL ( 91693 calls) PWSCF : 1m 0.05s CPU 1m 4.74s WALL This run was terminated on: 2:38: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=