Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:28:38 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 112 45 12 4734 1205 181 Max 113 46 13 4738 1229 187 Sum 4057 1639 463 170463 43655 6615 bravais-lattice index = 14 lattice parameter (alat) = 11.3500 a.u. unit-cell volume = 1033.8875 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 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)= 11.350006 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: /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) 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= 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: 170463 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 43655 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 310, 50) NL pseudopotentials 0.32 Mb ( 155, 136) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 4736) G-vector shells 0.01 Mb ( 937) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 310, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 136, 2, 50) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 41.93060, renormalised to 42.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 38.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 4.9 total cpu time spent up to now is 9.9 secs total energy = -332.36816219 Ry Harris-Foulkes estimate = -332.46429467 Ry estimated scf accuracy < 0.14857575 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 4.3 total cpu time spent up to now is 13.3 secs total energy = -332.39970109 Ry Harris-Foulkes estimate = -332.43931517 Ry estimated scf accuracy < 0.06867874 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 4.4 total cpu time spent up to now is 16.5 secs total energy = -332.41740420 Ry Harris-Foulkes estimate = -332.41820526 Ry estimated scf accuracy < 0.00227019 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-06, avg # of iterations = 5.6 total cpu time spent up to now is 20.2 secs total energy = -332.41798043 Ry Harris-Foulkes estimate = -332.41796638 Ry estimated scf accuracy < 0.00007674 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 2.8 total cpu time spent up to now is 23.1 secs total energy = -332.41799150 Ry Harris-Foulkes estimate = -332.41799104 Ry estimated scf accuracy < 0.00000124 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-09, avg # of iterations = 4.0 total cpu time spent up to now is 26.3 secs total energy = -332.41799196 Ry Harris-Foulkes estimate = -332.41799193 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 3.1 total cpu time spent up to now is 29.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5577 PWs) bands (ev): -21.6881 -21.6881 -20.7482 -20.7482 -20.7155 -20.7155 -15.5091 -15.5091 -15.5091 -15.5091 -12.5367 -12.5367 -12.5291 -12.5291 -12.5291 -12.5291 -6.4658 -6.4658 -5.6108 -5.6108 -5.6108 -5.6108 -5.6019 -5.6019 -5.3547 -5.3547 -4.7601 -4.7601 -4.7601 -4.7601 -4.4602 -4.4602 -4.4602 -4.4602 -2.1070 -2.1070 5.4398 5.4398 6.8477 6.8477 6.8477 6.8477 7.2574 7.2574 8.7542 8.7542 8.7542 8.7542 10.4862 10.4864 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 0.0228 0.0228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 5423 PWs) bands (ev): -21.6857 -21.6857 -20.7469 -20.7469 -20.7196 -20.7196 -15.5091 -15.5091 -15.5089 -15.5089 -12.5362 -12.5362 -12.5290 -12.5290 -12.5290 -12.5290 -6.4672 -6.4672 -5.7539 -5.7539 -5.6285 -5.6285 -5.4585 -5.4585 -5.3697 -5.3697 -4.7293 -4.7293 -4.7154 -4.7154 -4.5404 -4.5404 -4.4740 -4.4740 -2.0079 -2.0079 5.2846 5.2846 6.3195 6.3195 6.7914 6.7914 8.4610 8.4610 9.1540 9.1540 9.1927 9.1927 10.0933 10.0933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 5435 PWs) bands (ev): -21.6818 -21.6818 -20.7411 -20.7411 -20.7298 -20.7298 -15.5091 -15.5091 -15.5085 -15.5085 -12.5355 -12.5355 -12.5287 -12.5287 -12.5287 -12.5287 -6.4697 -6.4697 -5.8307 -5.8307 -5.6551 -5.6551 -5.5126 -5.5126 -5.2462 -5.2462 -4.6771 -4.6771 -4.6651 -4.6651 -4.6456 -4.6456 -4.5009 -4.5009 -1.8764 -1.8764 5.1413 5.1413 6.1661 6.1661 6.7517 6.7517 9.3093 9.3093 9.9782 9.9782 10.0663 10.0664 10.1926 10.1926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 5423 PWs) bands (ev): -21.6857 -21.6857 -20.7469 -20.7469 -20.7196 -20.7196 -15.5091 -15.5091 -15.5089 -15.5089 -12.5362 -12.5362 -12.5290 -12.5290 -12.5290 -12.5290 -6.4672 -6.4672 -5.7539 -5.7539 -5.6285 -5.6285 -5.4585 -5.4585 -5.3697 -5.3697 -4.7293 -4.7293 -4.7154 -4.7154 -4.5404 -4.5404 -4.4740 -4.4740 -2.0079 -2.0079 5.2846 5.2846 6.3195 6.3195 6.7914 6.7914 8.4610 8.4610 9.1540 9.1540 9.1927 9.1927 10.0933 10.0933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 5437 PWs) bands (ev): -21.6849 -21.6849 -20.7469 -20.7469 -20.7205 -20.7205 -15.5091 -15.5091 -15.5089 -15.5089 -12.5360 -12.5360 -12.5291 -12.5291 -12.5287 -12.5287 -6.4680 -6.4680 -5.7926 -5.7926 -5.6159 -5.6159 -5.4163 -5.4163 -5.3988 -5.3988 -4.7365 -4.7365 -4.6839 -4.6839 -4.5728 -4.5728 -4.4652 -4.4652 -1.9805 -1.9805 5.2099 5.2099 6.3202 6.3202 6.9596 6.9596 8.4588 8.4588 9.0492 9.0492 9.5406 9.5406 9.6690 9.6691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 5465 PWs) bands (ev): -21.6815 -21.6815 -20.7436 -20.7436 -20.7276 -20.7276 -15.5090 -15.5090 -15.5086 -15.5086 -12.5354 -12.5354 -12.5288 -12.5288 -12.5285 -12.5285 -6.4705 -6.4705 -5.8540 -5.8540 -5.6709 -5.6709 -5.4508 -5.4508 -5.2864 -5.2864 -4.7192 -4.7192 -4.6502 -4.6502 -4.6099 -4.6099 -4.4882 -4.4882 -1.8781 -1.8781 5.1659 5.1659 6.2548 6.2548 6.8680 6.8680 9.0262 9.0262 9.3952 9.3953 9.6582 9.6582 10.0039 10.0039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 5441 PWs) bands (ev): -21.6802 -21.6802 -20.7377 -20.7377 -20.7350 -20.7350 -15.5090 -15.5090 -15.5085 -15.5085 -12.5352 -12.5352 -12.5286 -12.5286 -12.5285 -12.5285 -6.4713 -6.4713 -5.8554 -5.8554 -5.7256 -5.7256 -5.4404 -5.4404 -5.2472 -5.2472 -4.7071 -4.7071 -4.6791 -4.6791 -4.5826 -4.5826 -4.5079 -4.5079 -1.8444 -1.8444 5.2234 5.2234 6.2157 6.2157 6.6978 6.6978 9.1085 9.1085 9.5658 9.5658 10.1947 10.1948 10.4223 10.4225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 5422 PWs) bands (ev): -21.6828 -21.6828 -20.7443 -20.7443 -20.7254 -20.7254 -15.5090 -15.5090 -15.5087 -15.5087 -12.5357 -12.5357 -12.5288 -12.5288 -12.5287 -12.5287 -6.4691 -6.4691 -5.8130 -5.8130 -5.6839 -5.6839 -5.4191 -5.4191 -5.3295 -5.3295 -4.7141 -4.7141 -4.6476 -4.6476 -4.6215 -4.6215 -4.4862 -4.4862 -1.9131 -1.9131 5.1990 5.1990 6.2222 6.2222 6.7785 6.7785 8.9766 8.9766 9.6080 9.6080 9.7930 9.7930 9.9145 9.9146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 5435 PWs) bands (ev): -21.6818 -21.6818 -20.7411 -20.7411 -20.7298 -20.7298 -15.5091 -15.5091 -15.5085 -15.5085 -12.5355 -12.5355 -12.5287 -12.5287 -12.5287 -12.5287 -6.4697 -6.4697 -5.8307 -5.8307 -5.6551 -5.6551 -5.5126 -5.5126 -5.2462 -5.2462 -4.6771 -4.6771 -4.6651 -4.6651 -4.6456 -4.6456 -4.5009 -4.5009 -1.8764 -1.8764 5.1413 5.1413 6.1661 6.1661 6.7517 6.7517 9.3093 9.3093 9.9782 9.9782 10.0664 10.0664 10.1926 10.1926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 5465 PWs) bands (ev): -21.6815 -21.6815 -20.7436 -20.7436 -20.7276 -20.7276 -15.5090 -15.5090 -15.5086 -15.5086 -12.5354 -12.5354 -12.5288 -12.5288 -12.5285 -12.5285 -6.4705 -6.4705 -5.8540 -5.8540 -5.6709 -5.6709 -5.4508 -5.4508 -5.2864 -5.2864 -4.7192 -4.7192 -4.6502 -4.6502 -4.6099 -4.6099 -4.4882 -4.4882 -1.8781 -1.8781 5.1659 5.1659 6.2548 6.2548 6.8680 6.8680 9.0262 9.0262 9.3952 9.3953 9.6582 9.6582 10.0039 10.0039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 5478 PWs) bands (ev): -21.6798 -21.6798 -20.7447 -20.7447 -20.7285 -20.7285 -15.5089 -15.5089 -15.5085 -15.5085 -12.5350 -12.5350 -12.5288 -12.5288 -12.5281 -12.5281 -6.4727 -6.4727 -5.9121 -5.9121 -5.6175 -5.6175 -5.5286 -5.5286 -5.2348 -5.2348 -4.7528 -4.7528 -4.6567 -4.6567 -4.5499 -4.5499 -4.4884 -4.4884 -1.8423 -1.8423 5.1662 5.1662 6.4290 6.4290 7.1305 7.1305 8.5688 8.5688 8.5885 8.5885 9.9105 9.9105 10.2789 10.2789 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 5438 PWs) bands (ev): -21.6790 -21.6790 -20.7416 -20.7416 -20.7325 -20.7325 -15.5088 -15.5088 -15.5084 -15.5084 -12.5349 -12.5349 -12.5287 -12.5287 -12.5282 -12.5282 -6.4734 -6.4734 -5.9093 -5.9093 -5.6982 -5.6982 -5.4613 -5.4613 -5.2278 -5.2278 -4.7435 -4.7435 -4.6715 -4.6715 -4.5236 -4.5236 -4.5138 -4.5138 -1.8253 -1.8253 5.2667 5.2667 6.3614 6.3614 6.8823 6.8823 8.5071 8.5071 8.9237 8.9237 10.2510 10.2510 10.6914 10.6915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 5441 PWs) bands (ev): -21.6802 -21.6802 -20.7377 -20.7377 -20.7350 -20.7350 -15.5090 -15.5090 -15.5085 -15.5085 -12.5352 -12.5352 -12.5286 -12.5286 -12.5285 -12.5285 -6.4713 -6.4713 -5.8554 -5.8554 -5.7256 -5.7256 -5.4404 -5.4404 -5.2472 -5.2472 -4.7071 -4.7071 -4.6791 -4.6791 -4.5826 -4.5826 -4.5079 -4.5079 -1.8444 -1.8444 5.2234 5.2234 6.2157 6.2157 6.6978 6.6978 9.1085 9.1085 9.5658 9.5658 10.1947 10.1948 10.4222 10.4224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 5465 PWs) bands (ev): -21.6815 -21.6815 -20.7436 -20.7436 -20.7276 -20.7276 -15.5090 -15.5090 -15.5086 -15.5086 -12.5354 -12.5354 -12.5288 -12.5288 -12.5285 -12.5285 -6.4705 -6.4705 -5.8540 -5.8540 -5.6709 -5.6709 -5.4508 -5.4508 -5.2864 -5.2864 -4.7192 -4.7192 -4.6502 -4.6502 -4.6099 -4.6099 -4.4882 -4.4882 -1.8781 -1.8781 5.1659 5.1659 6.2548 6.2548 6.8680 6.8680 9.0262 9.0262 9.3952 9.3952 9.6582 9.6582 10.0039 10.0039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5422 PWs) bands (ev): -21.6828 -21.6828 -20.7443 -20.7443 -20.7254 -20.7254 -15.5090 -15.5090 -15.5087 -15.5087 -12.5357 -12.5357 -12.5288 -12.5288 -12.5287 -12.5287 -6.4691 -6.4691 -5.8130 -5.8130 -5.6839 -5.6839 -5.4191 -5.4191 -5.3295 -5.3295 -4.7141 -4.7141 -4.6476 -4.6476 -4.6215 -4.6215 -4.4862 -4.4862 -1.9131 -1.9131 5.1990 5.1990 6.2222 6.2222 6.7785 6.7785 8.9766 8.9766 9.6080 9.6080 9.7929 9.7930 9.9145 9.9146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 5446 PWs) bands (ev): -21.6795 -21.6795 -20.7401 -20.7401 -20.7335 -20.7335 -15.5088 -15.5088 -15.5085 -15.5085 -12.5350 -12.5350 -12.5286 -12.5286 -12.5283 -12.5283 -6.4728 -6.4728 -5.8855 -5.8855 -5.7255 -5.7255 -5.4227 -5.4227 -5.2531 -5.2531 -4.7205 -4.7205 -4.6835 -4.6835 -4.5504 -4.5504 -4.5063 -4.5063 -1.8330 -1.8330 5.2674 5.2674 6.2977 6.2977 6.7540 6.7540 8.7239 8.7239 9.4003 9.4003 9.9503 9.9504 10.3046 10.3046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 5441 PWs) bands (ev): -21.6802 -21.6802 -20.7377 -20.7377 -20.7350 -20.7350 -15.5090 -15.5090 -15.5085 -15.5085 -12.5352 -12.5352 -12.5286 -12.5286 -12.5285 -12.5285 -6.4713 -6.4713 -5.8554 -5.8554 -5.7256 -5.7256 -5.4404 -5.4404 -5.2472 -5.2472 -4.7071 -4.7071 -4.6791 -4.6791 -4.5826 -4.5826 -4.5079 -4.5079 -1.8444 -1.8444 5.2234 5.2234 6.2157 6.2157 6.6978 6.6978 9.1085 9.1085 9.5658 9.5658 10.1947 10.1949 10.4222 10.4224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 5446 PWs) bands (ev): -21.6795 -21.6795 -20.7401 -20.7401 -20.7335 -20.7335 -15.5088 -15.5088 -15.5085 -15.5085 -12.5350 -12.5350 -12.5286 -12.5286 -12.5283 -12.5283 -6.4728 -6.4728 -5.8855 -5.8855 -5.7255 -5.7255 -5.4227 -5.4227 -5.2531 -5.2531 -4.7205 -4.7205 -4.6835 -4.6835 -4.5504 -4.5504 -4.5063 -4.5063 -1.8330 -1.8330 5.2674 5.2674 6.2977 6.2977 6.7540 6.7540 8.7239 8.7239 9.4003 9.4003 9.9503 9.9504 10.3046 10.3046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 5438 PWs) bands (ev): -21.6790 -21.6790 -20.7416 -20.7416 -20.7325 -20.7325 -15.5088 -15.5088 -15.5084 -15.5084 -12.5349 -12.5349 -12.5287 -12.5287 -12.5282 -12.5282 -6.4734 -6.4734 -5.9093 -5.9093 -5.6982 -5.6982 -5.4613 -5.4613 -5.2278 -5.2278 -4.7435 -4.7435 -4.6715 -4.6715 -4.5236 -4.5236 -4.5138 -4.5138 -1.8253 -1.8253 5.2667 5.2667 6.3614 6.3614 6.8823 6.8823 8.5071 8.5071 8.9237 8.9237 10.2510 10.2510 10.6914 10.6915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2063 ev ! total energy = -332.41799198 Ry Harris-Foulkes estimate = -332.41799198 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.22134895 Ry hartree contribution = 68.44754859 Ry xc contribution = -90.47110344 Ry ewald contribution = -206.17308405 Ry smearing contrib. (-TS) = -0.00000413 Ry convergence has been achieved in 7 iterations Writing output data file Rb3Bi.save init_run : 1.32s CPU 1.45s WALL ( 1 calls) electrons : 24.54s CPU 26.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.94s CPU 0.96s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 19.46s CPU 19.78s WALL ( 8 calls) sum_band : 4.09s CPU 4.68s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 8 calls) v_h : 0.02s CPU 0.01s WALL ( 8 calls) v_xc : 0.09s CPU 0.09s WALL ( 8 calls) newd : 0.89s CPU 1.55s WALL ( 8 calls) mix_rho : 0.04s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 323 calls) cegterg : 18.53s CPU 18.80s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.64s WALL ( 152 calls) addusdens : 0.69s CPU 1.25s WALL ( 8 calls) Called by *egterg: h_psi : 12.85s CPU 13.08s WALL ( 846 calls) s_psi : 0.63s CPU 0.60s WALL ( 846 calls) g_psi : 0.03s CPU 0.02s WALL ( 675 calls) cdiaghg : 4.31s CPU 4.32s WALL ( 808 calls) cegterg:over : 0.49s CPU 0.49s WALL ( 675 calls) cegterg:upda : 0.46s CPU 0.51s WALL ( 675 calls) cegterg:last : 0.14s CPU 0.14s WALL ( 152 calls) cdiaghg:chol : 0.26s CPU 0.26s WALL ( 808 calls) cdiaghg:inve : 0.16s CPU 0.15s WALL ( 808 calls) cdiaghg:para : 0.26s CPU 0.24s WALL ( 1616 calls) Called by h_psi: h_psi:vloc : 11.54s CPU 11.72s WALL ( 846 calls) h_psi:vnl : 1.28s CPU 1.33s WALL ( 846 calls) add_vuspsi : 0.66s CPU 0.69s WALL ( 846 calls) General routines calbec : 0.85s CPU 0.84s WALL ( 998 calls) fft : 0.26s CPU 0.26s WALL ( 242 calls) ffts : 0.02s CPU 0.02s WALL ( 64 calls) fftw : 12.35s CPU 12.50s WALL ( 98680 calls) interpolate : 0.08s CPU 0.07s WALL ( 64 calls) Parallel routines fft_scatter : 3.97s CPU 3.96s WALL ( 98986 calls) PWSCF : 28.65s CPU 31.16s WALL This run was terminated on: 14:29: 9 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=