Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 2:36:56 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 89 36 9 8639 2192 303 Max 90 37 10 8648 2218 314 Sum 6461 2599 699 622341 159013 22121 bravais-lattice index = 14 lattice parameter (alat) = 12.3116 a.u. unit-cell volume = 3773.2929 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 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)= 12.311565 celldm(2)= 1.172525 celldm(3)= 1.724482 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.172525 0.000000 ) a(3) = ( 0.000000 0.000000 1.724482 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.852860 -0.000000 ) b(3) = ( 0.000000 0.000000 0.579884 ) 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) 8 Sym. Ops., with inversion, found ( 6 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 ) ( 0.8622410 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5862625 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5862625 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8622410 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8622410 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5862625 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5862625 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8622410 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.1932948), wk = 0.0740741 k( 3) = ( 0.0000000 0.2842868 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2842868 0.1932948), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.1932948), wk = 0.1481481 k( 7) = ( 0.3333333 0.2842868 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2842868 0.1932948), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 622341 G-vectors FFT dimensions: ( 90, 100, 150) Smooth grid: 159013 G-vectors FFT dimensions: ( 54, 64, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 546, 58) NL pseudopotentials 0.57 Mb ( 273, 136) Each V/rho on FFT grid 0.41 Mb ( 27000) Each G-vector array 0.07 Mb ( 8644) G-vector shells 0.03 Mb ( 4367) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.93 Mb ( 546, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.24 Mb ( 136, 2, 58) Arrays for rho mixing 3.30 Mb ( 27000, 8) Initial potential from superposition of free atoms starting charge 47.95259, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 48.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 4.4 total cpu time spent up to now is 11.2 secs total energy = -427.76233021 Ry Harris-Foulkes estimate = -427.80982673 Ry estimated scf accuracy < 0.08835283 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 4.5 total cpu time spent up to now is 16.2 secs total energy = -427.77897959 Ry Harris-Foulkes estimate = -427.79541582 Ry estimated scf accuracy < 0.03081515 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-05, avg # of iterations = 2.8 total cpu time spent up to now is 19.8 secs total energy = -427.78672252 Ry Harris-Foulkes estimate = -427.78705480 Ry estimated scf accuracy < 0.00137617 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-06, avg # of iterations = 6.8 total cpu time spent up to now is 24.8 secs total energy = -427.78710443 Ry Harris-Foulkes estimate = -427.78708210 Ry estimated scf accuracy < 0.00006271 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 2.9 total cpu time spent up to now is 28.1 secs total energy = -427.78711688 Ry Harris-Foulkes estimate = -427.78711501 Ry estimated scf accuracy < 0.00000342 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-09, avg # of iterations = 3.9 total cpu time spent up to now is 31.8 secs total energy = -427.78711852 Ry Harris-Foulkes estimate = -427.78711796 Ry estimated scf accuracy < 0.00000060 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 3.6 total cpu time spent up to now is 35.3 secs total energy = -427.78711879 Ry Harris-Foulkes estimate = -427.78711876 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-11, avg # of iterations = 3.8 total cpu time spent up to now is 39.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19917 PWs) bands (ev): -29.0767 -29.0767 -29.0766 -29.0766 -23.7118 -23.7118 -23.7118 -23.7118 -23.6570 -23.6570 -23.6569 -23.6569 -20.7327 -20.7327 -20.7326 -20.7326 -20.6977 -20.6977 -20.6977 -20.6977 -20.6585 -20.6585 -20.6585 -20.6585 -13.7308 -13.7308 -13.7305 -13.7305 -12.8657 -12.8657 -12.8653 -12.8653 -12.8285 -12.8285 -12.8282 -12.8282 -9.6604 -9.6604 -9.6541 -9.6541 -1.6387 -1.6387 -1.5437 -1.5437 -0.2133 -0.2133 0.1306 0.1306 0.1323 0.1323 0.2458 0.2458 0.4149 0.4149 1.2531 1.2531 2.8168 2.8169 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 0.9998 0.9998 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 0.1933 ( 19906 PWs) bands (ev): -29.0766 -29.0766 -29.0766 -29.0766 -23.7118 -23.7118 -23.7118 -23.7118 -23.6570 -23.6570 -23.6570 -23.6570 -20.7327 -20.7327 -20.7326 -20.7326 -20.6977 -20.6977 -20.6977 -20.6977 -20.6585 -20.6585 -20.6585 -20.6585 -13.7307 -13.7307 -13.7306 -13.7306 -12.8656 -12.8656 -12.8654 -12.8654 -12.8284 -12.8284 -12.8283 -12.8283 -9.6588 -9.6588 -9.6556 -9.6556 -1.6175 -1.6175 -1.5700 -1.5700 -0.1708 -0.1708 -0.0217 -0.0217 0.1403 0.1403 0.1532 0.1532 0.7731 0.7731 1.1472 1.1472 2.6237 2.6237 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 0.9953 0.9953 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2843-0.0000 ( 19885 PWs) bands (ev): -29.0766 -29.0766 -29.0766 -29.0766 -23.7118 -23.7118 -23.7118 -23.7118 -23.6570 -23.6570 -23.6570 -23.6570 -20.7327 -20.7327 -20.7327 -20.7327 -20.6977 -20.6977 -20.6977 -20.6977 -20.6585 -20.6585 -20.6585 -20.6585 -13.7308 -13.7308 -13.7307 -13.7307 -12.8656 -12.8656 -12.8654 -12.8654 -12.8289 -12.8289 -12.8286 -12.8286 -9.6566 -9.6566 -9.6534 -9.6534 -1.6558 -1.6558 -1.6129 -1.6129 -0.3119 -0.3119 -0.2391 -0.2391 0.0975 0.0975 0.1856 0.1856 1.2032 1.2032 1.9348 1.9348 2.3931 2.3931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2843 0.1933 ( 19878 PWs) bands (ev): -29.0766 -29.0766 -29.0766 -29.0766 -23.7118 -23.7118 -23.7118 -23.7118 -23.6570 -23.6570 -23.6570 -23.6570 -20.7327 -20.7327 -20.7327 -20.7327 -20.6977 -20.6977 -20.6977 -20.6977 -20.6585 -20.6585 -20.6585 -20.6585 -13.7308 -13.7308 -13.7307 -13.7307 -12.8656 -12.8656 -12.8654 -12.8654 -12.8289 -12.8289 -12.8287 -12.8287 -9.6558 -9.6558 -9.6542 -9.6542 -1.6505 -1.6505 -1.6286 -1.6286 -0.3101 -0.3101 -0.2734 -0.2734 0.1498 0.1498 0.2027 0.2027 1.3664 1.3664 1.7892 1.7892 2.2578 2.2578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 19886 PWs) bands (ev): -29.0766 -29.0766 -29.0766 -29.0766 -23.7118 -23.7118 -23.7118 -23.7118 -23.6570 -23.6570 -23.6569 -23.6569 -20.7327 -20.7327 -20.7326 -20.7326 -20.6977 -20.6977 -20.6977 -20.6977 -20.6585 -20.6585 -20.6585 -20.6585 -13.7311 -13.7311 -13.7309 -13.7309 -12.8662 -12.8662 -12.8659 -12.8659 -12.8289 -12.8289 -12.8287 -12.8287 -9.6552 -9.6552 -9.6493 -9.6493 -1.6753 -1.6753 -1.6228 -1.6228 -0.2402 -0.2402 -0.1868 -0.1868 -0.1165 -0.1165 0.1972 0.1972 1.2336 1.2336 1.8970 1.8970 2.4453 2.4454 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 0.9985 0.9985 0.7972 0.7972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1933 ( 19875 PWs) bands (ev): -29.0766 -29.0766 -29.0766 -29.0766 -23.7118 -23.7118 -23.7118 -23.7118 -23.6570 -23.6570 -23.6570 -23.6570 -20.7327 -20.7327 -20.7326 -20.7326 -20.6977 -20.6977 -20.6977 -20.6977 -20.6585 -20.6585 -20.6585 -20.6585 -13.7311 -13.7311 -13.7310 -13.7310 -12.8661 -12.8661 -12.8660 -12.8660 -12.8288 -12.8288 -12.8288 -12.8288 -9.6537 -9.6537 -9.6508 -9.6508 -1.6625 -1.6625 -1.6360 -1.6360 -0.2403 -0.2403 -0.2049 -0.2049 -0.0567 -0.0567 0.0908 0.0908 1.4412 1.4412 1.7503 1.7503 2.5913 2.5913 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 0.9996 0.9996 0.0463 0.0463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2843-0.0000 ( 19848 PWs) bands (ev): -29.0766 -29.0766 -29.0766 -29.0766 -23.7118 -23.7118 -23.7118 -23.7118 -23.6570 -23.6570 -23.6570 -23.6570 -20.7327 -20.7327 -20.7326 -20.7326 -20.6977 -20.6977 -20.6977 -20.6977 -20.6585 -20.6585 -20.6585 -20.6585 -13.7311 -13.7311 -13.7310 -13.7310 -12.8661 -12.8661 -12.8659 -12.8659 -12.8293 -12.8293 -12.8290 -12.8290 -9.6527 -9.6527 -9.6497 -9.6497 -1.6694 -1.6694 -1.6394 -1.6394 -0.2469 -0.2469 -0.1922 -0.1922 -0.0865 -0.0865 0.0593 0.0593 1.5446 1.5446 1.8552 1.8552 2.5466 2.5467 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 0.9990 0.9990 0.3034 0.3034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2843 0.1933 ( 19900 PWs) bands (ev): -29.0766 -29.0766 -29.0766 -29.0766 -23.7118 -23.7118 -23.7118 -23.7118 -23.6570 -23.6570 -23.6570 -23.6570 -20.7327 -20.7327 -20.7326 -20.7326 -20.6977 -20.6977 -20.6977 -20.6977 -20.6585 -20.6585 -20.6585 -20.6585 -13.7311 -13.7311 -13.7310 -13.7310 -12.8660 -12.8660 -12.8659 -12.8659 -12.8293 -12.8293 -12.8290 -12.8290 -9.6519 -9.6519 -9.6505 -9.6505 -1.6666 -1.6666 -1.6470 -1.6470 -0.2803 -0.2803 -0.2154 -0.2154 -0.0157 -0.0157 0.0604 0.0604 1.6388 1.6388 1.7922 1.7922 2.4959 2.4960 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 0.9998 0.9998 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.0979 ev ! total energy = -427.78711881 Ry Harris-Foulkes estimate = -427.78711881 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -321.22574752 Ry hartree contribution = 167.31045873 Ry xc contribution = -102.59943647 Ry ewald contribution = -171.27205706 Ry smearing contrib. (-TS) = -0.00033650 Ry convergence has been achieved in 8 iterations Writing output data file RbBi.save init_run : 1.78s CPU 2.03s WALL ( 1 calls) electrons : 31.51s CPU 34.44s WALL ( 1 calls) Called by init_run: wfcinit : 0.94s CPU 0.97s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 24.06s CPU 24.34s WALL ( 9 calls) sum_band : 5.34s CPU 6.61s WALL ( 9 calls) v_of_rho : 0.25s CPU 0.26s WALL ( 9 calls) v_h : 0.03s CPU 0.02s WALL ( 9 calls) v_xc : 0.22s CPU 0.24s WALL ( 9 calls) newd : 1.73s CPU 3.19s WALL ( 9 calls) mix_rho : 0.15s CPU 0.14s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 152 calls) cegterg : 23.28s CPU 23.49s WALL ( 72 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.31s WALL ( 72 calls) addusdens : 1.48s CPU 2.72s WALL ( 9 calls) Called by *egterg: h_psi : 16.32s CPU 16.49s WALL ( 356 calls) s_psi : 0.34s CPU 0.41s WALL ( 356 calls) g_psi : 0.01s CPU 0.02s WALL ( 276 calls) cdiaghg : 5.32s CPU 5.35s WALL ( 340 calls) cegterg:over : 0.79s CPU 0.73s WALL ( 276 calls) cegterg:upda : 0.58s CPU 0.57s WALL ( 276 calls) cegterg:last : 0.14s CPU 0.18s WALL ( 72 calls) cdiaghg:chol : 0.19s CPU 0.20s WALL ( 340 calls) cdiaghg:inve : 0.08s CPU 0.10s WALL ( 340 calls) cdiaghg:para : 0.37s CPU 0.35s WALL ( 680 calls) Called by h_psi: h_psi:vloc : 15.22s CPU 15.43s WALL ( 356 calls) h_psi:vnl : 1.05s CPU 1.02s WALL ( 356 calls) add_vuspsi : 0.49s CPU 0.46s WALL ( 356 calls) General routines calbec : 0.76s CPU 0.74s WALL ( 428 calls) fft : 0.65s CPU 0.67s WALL ( 273 calls) ffts : 0.08s CPU 0.06s WALL ( 72 calls) fftw : 17.02s CPU 17.21s WALL ( 51444 calls) interpolate : 0.22s CPU 0.23s WALL ( 72 calls) Parallel routines fft_scatter : 11.48s CPU 11.69s WALL ( 51789 calls) PWSCF : 37.48s CPU 42.40s WALL This run was terminated on: 2:37:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=