Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 2:37: 3 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 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 32 12 3 3260 816 119 Max 34 13 4 3270 847 136 Sum 2335 931 265 235011 60103 9219 bravais-lattice index = 14 lattice parameter (alat) = 8.5741 a.u. unit-cell volume = 1424.2459 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 30.00 number of Kohn-Sham states= 38 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)= 8.574065 celldm(2)= 1.000000 celldm(3)= 2.609120 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 2.609120 ) 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 0.383271 ) 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 atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 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 ) ( -1.3045601 ) 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 ) ( 1.3045601 ) 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 ) ( -1.3045601 ) 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 ) ( -1.3045601 ) 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 ) ( 1.3045601 ) 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 ) ( 1.3045601 ) 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 ) ( 1.3045601 ) 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 ) ( -1.3045601 ) 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 ) ( 1.3045601 ) 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 ) ( 1.3045601 ) 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 ) ( -1.3045601 ) 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 ) ( -1.3045601 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1277570), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1277570), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1277570), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1277570), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1277570), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1277570), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1277570), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 235011 G-vectors FFT dimensions: ( 60, 60, 160) Smooth grid: 60103 G-vectors FFT dimensions: ( 40, 40, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 230, 38) NL pseudopotentials 0.12 Mb ( 115, 68) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3262) G-vector shells 0.01 Mb ( 1588) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 230, 152) Each subspace H/S matrix 0.01 Mb ( 25, 25) Each matrix 0.08 Mb ( 68, 2, 38) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 29.99829, renormalised to 30.00000 Starting wfc are 36 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.4 secs per-process dynamical memory: 23.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 9.4 total cpu time spent up to now is 8.8 secs total energy = -309.36332459 Ry Harris-Foulkes estimate = -309.36383672 Ry estimated scf accuracy < 0.00437562 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 2.0 total cpu time spent up to now is 10.6 secs total energy = -309.36400046 Ry Harris-Foulkes estimate = -309.36397995 Ry estimated scf accuracy < 0.00028267 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-07, avg # of iterations = 4.0 total cpu time spent up to now is 13.2 secs total energy = -309.36408462 Ry Harris-Foulkes estimate = -309.36407083 Ry estimated scf accuracy < 0.00003492 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 15.0 secs total energy = -309.36409062 Ry Harris-Foulkes estimate = -309.36408949 Ry estimated scf accuracy < 0.00000080 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 2.9 total cpu time spent up to now is 17.3 secs total energy = -309.36409095 Ry Harris-Foulkes estimate = -309.36409094 Ry estimated scf accuracy < 0.00000004 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 2.1 total cpu time spent up to now is 19.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7513 PWs) bands (ev): -23.5467 -23.5467 -23.5467 -23.5467 -23.5405 -23.5405 -23.5405 -23.5405 -20.5581 -20.5581 -20.5580 -20.5580 -20.5509 -20.5509 -20.5509 -20.5509 -20.5502 -20.5502 -20.5502 -20.5502 -9.6026 -9.6026 -9.5904 -9.5904 -0.9564 -0.9564 -0.6405 -0.6405 1.2285 1.2285 1.5303 1.5303 2.6611 2.6611 2.6781 2.6781 3.2884 3.2884 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 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 0.1278 ( 7542 PWs) bands (ev): -23.5467 -23.5467 -23.5467 -23.5467 -23.5405 -23.5405 -23.5405 -23.5405 -20.5581 -20.5581 -20.5580 -20.5580 -20.5509 -20.5509 -20.5509 -20.5509 -20.5502 -20.5502 -20.5502 -20.5502 -9.5995 -9.5995 -9.5934 -9.5934 -0.8822 -0.8822 -0.7245 -0.7245 1.2759 1.2759 1.4157 1.4157 2.6653 2.6653 2.6738 2.6738 3.7066 3.7066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 7492 PWs) bands (ev): -23.5462 -23.5462 -23.5462 -23.5462 -23.5404 -23.5404 -23.5404 -23.5404 -20.5569 -20.5569 -20.5569 -20.5569 -20.5510 -20.5510 -20.5510 -20.5510 -20.5496 -20.5496 -20.5496 -20.5496 -9.5200 -9.5200 -9.5091 -9.5091 -0.9346 -0.9346 -0.7180 -0.7180 0.7943 0.7943 1.0579 1.0579 2.0112 2.0112 2.0376 2.0376 3.9145 3.9145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1278 ( 7497 PWs) bands (ev): -23.5462 -23.5462 -23.5462 -23.5462 -23.5404 -23.5404 -23.5404 -23.5404 -20.5569 -20.5569 -20.5569 -20.5569 -20.5510 -20.5510 -20.5510 -20.5510 -20.5496 -20.5496 -20.5496 -20.5496 -9.5173 -9.5173 -9.5118 -9.5118 -0.8814 -0.8814 -0.7729 -0.7729 0.8440 0.8440 0.9721 0.9721 2.0177 2.0177 2.0308 2.0308 4.2874 4.2874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 7522 PWs) bands (ev): -23.5451 -23.5451 -23.5451 -23.5451 -23.5401 -23.5401 -23.5401 -23.5401 -20.5555 -20.5555 -20.5555 -20.5555 -20.5508 -20.5508 -20.5508 -20.5508 -20.5481 -20.5481 -20.5481 -20.5481 -9.3418 -9.3418 -9.3346 -9.3346 -1.1961 -1.1961 -1.1615 -1.1615 0.3466 0.3466 0.5524 0.5524 1.5653 1.5653 1.6891 1.6891 4.7019 4.7019 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 0.9968 0.9968 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1278 ( 7514 PWs) bands (ev): -23.5451 -23.5451 -23.5451 -23.5451 -23.5401 -23.5401 -23.5401 -23.5401 -20.5555 -20.5555 -20.5555 -20.5555 -20.5508 -20.5508 -20.5508 -20.5508 -20.5481 -20.5481 -20.5481 -20.5481 -9.3400 -9.3400 -9.3364 -9.3364 -1.1876 -1.1876 -1.1703 -1.1703 0.3968 0.3968 0.4998 0.4998 1.5907 1.5907 1.6519 1.6519 4.8541 4.8541 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 0.8843 0.8843 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7518 PWs) bands (ev): -23.5446 -23.5446 -23.5446 -23.5446 -23.5399 -23.5399 -23.5399 -23.5399 -20.5552 -20.5552 -20.5552 -20.5552 -20.5504 -20.5504 -20.5504 -20.5504 -20.5471 -20.5471 -20.5471 -20.5471 -9.2445 -9.2445 -9.2410 -9.2410 -1.4911 -1.4911 -1.4800 -1.4800 0.3708 0.3708 0.4456 0.4456 1.5134 1.5134 1.6063 1.6063 5.0181 5.0181 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 0.9811 0.9811 0.1754 0.1754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1278 ( 7502 PWs) bands (ev): -23.5447 -23.5447 -23.5446 -23.5446 -23.5399 -23.5399 -23.5399 -23.5399 -20.5552 -20.5552 -20.5552 -20.5552 -20.5504 -20.5504 -20.5504 -20.5504 -20.5471 -20.5471 -20.5471 -20.5471 -9.2436 -9.2436 -9.2419 -9.2419 -1.4889 -1.4889 -1.4833 -1.4833 0.3913 0.3913 0.4287 0.4287 1.5379 1.5379 1.5849 1.5849 4.8710 4.8711 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 0.9200 0.9200 0.4226 0.4226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 7507 PWs) bands (ev): -23.5454 -23.5454 -23.5454 -23.5454 -23.5402 -23.5402 -23.5401 -23.5401 -20.5555 -20.5555 -20.5555 -20.5555 -20.5511 -20.5511 -20.5511 -20.5511 -20.5486 -20.5486 -20.5485 -20.5485 -9.3885 -9.3885 -9.3801 -9.3801 -1.0547 -1.0547 -0.9812 -0.9812 0.4534 0.4534 0.6763 0.6763 1.4116 1.4116 1.5235 1.5235 4.5533 4.5533 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 0.1068 0.1068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1278 ( 7515 PWs) bands (ev): -23.5454 -23.5454 -23.5454 -23.5454 -23.5402 -23.5402 -23.5402 -23.5402 -20.5555 -20.5555 -20.5555 -20.5555 -20.5511 -20.5511 -20.5511 -20.5511 -20.5486 -20.5486 -20.5486 -20.5486 -9.3864 -9.3864 -9.3822 -9.3822 -1.0360 -1.0360 -0.9992 -0.9992 0.5054 0.5054 0.6169 0.6169 1.4331 1.4331 1.4878 1.4878 4.8139 4.8139 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 7513 PWs) bands (ev): -23.5446 -23.5446 -23.5446 -23.5446 -23.5399 -23.5399 -23.5399 -23.5399 -20.5543 -20.5543 -20.5543 -20.5543 -20.5509 -20.5509 -20.5509 -20.5509 -20.5476 -20.5476 -20.5475 -20.5475 -9.2461 -9.2461 -9.2420 -9.2420 -1.3582 -1.3582 -1.3509 -1.3509 0.3507 0.3507 0.4057 0.4057 1.0755 1.0755 1.2189 1.2189 5.2758 5.2758 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 0.9956 0.9956 0.7988 0.7988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1278 ( 7502 PWs) bands (ev): -23.5446 -23.5446 -23.5446 -23.5446 -23.5399 -23.5399 -23.5399 -23.5399 -20.5543 -20.5543 -20.5543 -20.5543 -20.5509 -20.5509 -20.5509 -20.5509 -20.5476 -20.5476 -20.5476 -20.5476 -9.2451 -9.2451 -9.2430 -9.2430 -1.3568 -1.3568 -1.3531 -1.3531 0.3647 0.3647 0.3924 0.3924 1.1123 1.1123 1.1845 1.1845 5.1909 5.1909 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 0.9878 0.9878 0.9134 0.9134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 7455 PWs) bands (ev): -23.5443 -23.5443 -23.5443 -23.5443 -23.5399 -23.5399 -23.5399 -23.5399 -20.5526 -20.5526 -20.5526 -20.5526 -20.5517 -20.5517 -20.5517 -20.5517 -20.5477 -20.5477 -20.5477 -20.5477 -9.1960 -9.1960 -9.1960 -9.1960 -1.3447 -1.3447 -1.3444 -1.3444 0.1434 0.1434 0.1456 0.1456 0.9508 0.9508 0.9522 0.9522 5.4992 5.4992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1278 ( 7470 PWs) bands (ev): -23.5443 -23.5443 -23.5443 -23.5443 -23.5399 -23.5399 -23.5399 -23.5399 -20.5526 -20.5526 -20.5526 -20.5526 -20.5517 -20.5517 -20.5517 -20.5517 -20.5477 -20.5477 -20.5477 -20.5477 -9.1960 -9.1960 -9.1960 -9.1960 -1.3454 -1.3454 -1.3443 -1.3443 0.1391 0.1391 0.1453 0.1453 0.9552 0.9552 0.9613 0.9613 5.7155 5.7158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.4245 ev ! total energy = -309.36409095 Ry Harris-Foulkes estimate = -309.36409095 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -226.82982015 Ry hartree contribution = 119.86736588 Ry xc contribution = -64.03192619 Ry ewald contribution = -138.36916528 Ry smearing contrib. (-TS) = -0.00054522 Ry convergence has been achieved in 6 iterations Writing output data file Bi.save init_run : 0.86s CPU 0.98s WALL ( 1 calls) electrons : 16.44s CPU 16.77s WALL ( 1 calls) Called by init_run: wfcinit : 0.53s CPU 0.57s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 13.90s CPU 14.07s WALL ( 7 calls) sum_band : 2.02s CPU 2.08s WALL ( 7 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 7 calls) v_h : 0.01s CPU 0.01s WALL ( 7 calls) v_xc : 0.09s CPU 0.09s WALL ( 7 calls) newd : 0.38s CPU 0.40s WALL ( 7 calls) mix_rho : 0.04s CPU 0.04s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 210 calls) cegterg : 13.66s CPU 13.78s WALL ( 98 calls) Called by sum_band: sum_band:bec : 0.19s CPU 0.20s WALL ( 98 calls) addusdens : 0.32s CPU 0.33s WALL ( 7 calls) Called by *egterg: h_psi : 7.56s CPU 7.67s WALL ( 529 calls) s_psi : 0.11s CPU 0.11s WALL ( 529 calls) g_psi : 0.02s CPU 0.01s WALL ( 417 calls) cdiaghg : 5.36s CPU 5.46s WALL ( 501 calls) cegterg:over : 0.48s CPU 0.42s WALL ( 417 calls) cegterg:upda : 0.22s CPU 0.24s WALL ( 417 calls) cegterg:last : 0.10s CPU 0.09s WALL ( 98 calls) cdiaghg:chol : 0.19s CPU 0.18s WALL ( 501 calls) cdiaghg:inve : 0.02s CPU 0.03s WALL ( 501 calls) cdiaghg:para : 0.42s CPU 0.41s WALL ( 1002 calls) Called by h_psi: h_psi:vloc : 7.26s CPU 7.32s WALL ( 529 calls) h_psi:vnl : 0.29s CPU 0.34s WALL ( 529 calls) add_vuspsi : 0.11s CPU 0.15s WALL ( 529 calls) General routines calbec : 0.25s CPU 0.25s WALL ( 627 calls) fft : 0.23s CPU 0.23s WALL ( 211 calls) ffts : 0.02s CPU 0.02s WALL ( 56 calls) fftw : 8.05s CPU 8.20s WALL ( 47440 calls) interpolate : 0.07s CPU 0.08s WALL ( 56 calls) Parallel routines fft_scatter : 5.90s CPU 6.07s WALL ( 47707 calls) PWSCF : 20.05s CPU 21.63s WALL This run was terminated on: 2:37:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=