Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:25:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 28 8 1190 890 138 Max 35 29 9 1197 902 143 Sum 1101 917 261 38151 28667 4501 bravais-lattice index = 14 lattice parameter (alat) = 6.5385 a.u. unit-cell volume = 387.7841 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.538452 celldm(2)= 1.000000 celldm(3)= 1.387283 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.387283 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.720833 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Na read from file: /home/autes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) Na 9.00 22.98980 Na( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2'-2C2' 3 -3 4 -4 2C2''-2C2' 5 -5 6 -6 2C4 7 8 i 9 s_h -s_h 10 -10 2s_v-2s_v 11 -11 12 -12 2s_d-2s_d 13 -13 14 -14 2S4 15 16 -E -1 -2C4 -7 -8 -i -9 -2S4 -15 -16 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1441667), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2883333), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.1441667), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.2883333), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.1441667), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.2883333), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.1441667), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.2883333), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.1441667), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.2883333), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.1441667), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.2883333), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.1441667), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.2883333), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.1441667), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.2883333), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.1441667), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.2883333), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.1441667), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.2883333), wk = 0.0326531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0326531 Dense grid: 38151 G-vectors FFT dimensions: ( 40, 40, 54) Smooth grid: 28667 G-vectors FFT dimensions: ( 36, 36, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 238, 22) NL pseudopotentials 0.05 Mb ( 119, 30) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1197) G-vector shells 0.00 Mb ( 572) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 238, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.02 Mb ( 30, 2, 22) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 13.99285, renormalised to 14.00000 Starting wfc are 18 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.9 secs per-process dynamical memory: 31.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.06E-05, avg # of iterations = 4.3 total cpu time spent up to now is 6.3 secs total energy = -108.51606772 Ry Harris-Foulkes estimate = -108.51685960 Ry estimated scf accuracy < 0.00718996 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 7.5 secs total energy = -108.51557641 Ry Harris-Foulkes estimate = -108.51613745 Ry estimated scf accuracy < 0.00329190 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 1.0 total cpu time spent up to now is 8.7 secs total energy = -108.51568847 Ry Harris-Foulkes estimate = -108.51571123 Ry estimated scf accuracy < 0.00008777 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.27E-07, avg # of iterations = 3.7 total cpu time spent up to now is 10.3 secs total energy = -108.51570386 Ry Harris-Foulkes estimate = -108.51570318 Ry estimated scf accuracy < 0.00000291 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 2.7 total cpu time spent up to now is 13.0 secs total energy = -108.51570450 Ry Harris-Foulkes estimate = -108.51570444 Ry estimated scf accuracy < 0.00000055 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.91E-09, avg # of iterations = 2.1 total cpu time spent up to now is 16.2 secs total energy = -108.51570460 Ry Harris-Foulkes estimate = -108.51570457 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-10, avg # of iterations = 2.1 total cpu time spent up to now is 17.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3583 PWs) bands (ev): -47.7806 -47.7806 -19.8176 -19.8176 -19.6414 -19.6414 -19.6365 -19.6365 -6.7474 -6.7474 2.8207 2.8207 5.4560 5.4560 6.8253 6.8253 8.4214 8.4214 10.8365 10.8365 11.4590 11.4590 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 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 0.1442 ( 3588 PWs) bands (ev): -47.7806 -47.7806 -19.8179 -19.8179 -19.6420 -19.6420 -19.6365 -19.6365 -6.6783 -6.6783 1.7778 1.7778 6.3883 6.3883 7.6459 7.6459 8.5046 8.5046 11.0076 11.0076 11.6844 11.6844 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 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 0.2883 ( 3584 PWs) bands (ev): -47.7806 -47.7806 -19.8183 -19.8183 -19.6430 -19.6430 -19.6363 -19.6363 -6.5591 -6.5591 0.7831 0.7831 6.6325 6.6325 8.6515 8.6515 10.2421 10.2421 11.4743 11.4743 12.3522 12.3523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3613 PWs) bands (ev): -47.7803 -47.7803 -19.8198 -19.8198 -19.6440 -19.6440 -19.6385 -19.6385 -6.5419 -6.5419 2.9614 2.9614 5.0992 5.0992 6.0420 6.0420 7.9648 7.9648 11.3438 11.3438 13.2979 13.2979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1442 ( 3592 PWs) bands (ev): -47.7803 -47.7803 -19.8200 -19.8200 -19.6442 -19.6442 -19.6385 -19.6385 -6.4756 -6.4756 1.9843 1.9843 5.2119 5.2119 7.4536 7.4536 8.2511 8.2511 11.4701 11.4701 12.2928 12.2929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2883 ( 3600 PWs) bands (ev): -47.7803 -47.7803 -19.8204 -19.8204 -19.6449 -19.6449 -19.6387 -19.6387 -6.3613 -6.3613 1.0194 1.0194 5.3667 5.3667 8.0368 8.0368 10.5545 10.5545 11.1855 11.1855 12.1375 12.1375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3603 PWs) bands (ev): -47.7795 -47.7795 -19.8252 -19.8252 -19.6539 -19.6539 -19.6372 -19.6372 -5.9902 -5.9902 2.3087 2.3087 3.9678 3.9678 6.5966 6.5966 8.3989 8.3989 11.4382 11.4382 11.6147 11.6147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1442 ( 3599 PWs) bands (ev): -47.7795 -47.7795 -19.8254 -19.8254 -19.6541 -19.6541 -19.6375 -19.6375 -5.9320 -5.9320 2.1648 2.1648 3.2357 3.2357 7.8295 7.8295 8.8224 8.8224 9.8240 9.8240 12.3183 12.3183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2883 ( 3595 PWs) bands (ev): -47.7795 -47.7795 -19.8256 -19.8256 -19.6543 -19.6543 -19.6379 -19.6379 -5.8325 -5.8325 1.5932 1.5932 3.0513 3.0513 8.1153 8.1153 8.7760 8.7760 11.4589 11.4589 12.8048 12.8048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3587 PWs) bands (ev): -47.7789 -47.7789 -19.8303 -19.8303 -19.6616 -19.6616 -19.6356 -19.6356 -5.3944 -5.3944 0.7788 0.7788 4.4296 4.4296 7.6413 7.6413 8.8993 8.8993 9.8762 9.8762 10.1493 10.1493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1442 ( 3603 PWs) bands (ev): -47.7789 -47.7789 -19.8305 -19.8305 -19.6617 -19.6617 -19.6360 -19.6360 -5.3474 -5.3474 0.8847 0.8847 3.5990 3.5990 7.7311 7.7311 8.7971 8.7971 9.6511 9.6511 12.5096 12.5096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.2883 ( 3602 PWs) bands (ev): -47.7789 -47.7789 -19.8306 -19.8306 -19.6619 -19.6619 -19.6365 -19.6365 -5.2677 -5.2677 1.0605 1.0605 2.7773 2.7773 6.6229 6.6229 9.0128 9.0128 12.2791 12.2791 13.8519 13.8520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 3606 PWs) bands (ev): -47.7800 -47.7800 -19.8218 -19.8218 -19.6441 -19.6441 -19.6425 -19.6425 -6.3374 -6.3374 3.0939 3.0939 5.0638 5.0638 5.8576 5.8576 6.6747 6.6747 12.8683 12.8684 13.7768 13.7769 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1442 ( 3602 PWs) bands (ev): -47.7800 -47.7800 -19.8220 -19.8220 -19.6441 -19.6441 -19.6430 -19.6430 -6.2734 -6.2734 2.1863 2.1863 5.0474 5.0474 6.2494 6.2494 8.0645 8.0645 12.0713 12.0713 12.6564 12.6565 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2883 ( 3598 PWs) bands (ev): -47.7799 -47.7799 -19.8223 -19.8223 -19.6442 -19.6442 -19.6436 -19.6436 -6.1635 -6.1635 1.2515 1.2515 5.1635 5.1635 6.5040 6.5040 10.6222 10.6222 11.1525 11.1525 11.9612 11.9612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3587 PWs) bands (ev): -47.7792 -47.7792 -19.8268 -19.8268 -19.6545 -19.6545 -19.6408 -19.6408 -5.7884 -5.7884 2.4853 2.4853 4.1711 4.1711 6.1555 6.1555 7.1550 7.1550 11.5644 11.5644 12.1280 12.1280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1442 ( 3600 PWs) bands (ev): -47.7792 -47.7792 -19.8270 -19.8270 -19.6546 -19.6546 -19.6412 -19.6412 -5.7315 -5.7315 2.3448 2.3448 3.4673 3.4673 6.3208 6.3208 8.6006 8.6006 10.0641 10.0641 12.8101 12.8101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2883 ( 3594 PWs) bands (ev): -47.7792 -47.7792 -19.8272 -19.8272 -19.6546 -19.6546 -19.6417 -19.6417 -5.6343 -5.6343 1.8038 1.8038 3.2618 3.2618 6.5170 6.5170 8.6794 8.6794 11.3919 11.3919 12.4084 12.4085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3593 PWs) bands (ev): -47.7785 -47.7785 -19.8317 -19.8317 -19.6624 -19.6624 -19.6392 -19.6392 -5.1962 -5.1962 0.9921 0.9921 4.5996 4.5996 6.8991 6.8991 8.1259 8.1259 10.0526 10.0526 10.3094 10.3094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1442 ( 3589 PWs) bands (ev): -47.7785 -47.7785 -19.8318 -19.8318 -19.6624 -19.6624 -19.6395 -19.6395 -5.1491 -5.1491 1.0920 1.0920 3.8097 3.8097 6.9433 6.9433 8.0901 8.0901 9.7489 9.7489 12.0560 12.0561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.2883 ( 3591 PWs) bands (ev): -47.7785 -47.7785 -19.8319 -19.8319 -19.6624 -19.6624 -19.6400 -19.6400 -5.0692 -5.0692 1.2552 1.2552 3.0066 3.0066 6.8078 6.8078 7.2232 7.2232 11.9666 11.9666 12.5352 12.5352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 3594 PWs) bands (ev): -47.7784 -47.7784 -19.8312 -19.8312 -19.6600 -19.6600 -19.6443 -19.6443 -5.2472 -5.2472 2.6087 2.6087 3.9601 3.9601 5.0077 5.0077 7.6942 7.6942 10.9447 10.9447 11.9480 11.9480 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 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1442 ( 3585 PWs) bands (ev): -47.7784 -47.7784 -19.8313 -19.8313 -19.6598 -19.6598 -19.6447 -19.6447 -5.1942 -5.1942 2.5463 2.5463 3.9344 3.9344 4.3359 4.3359 9.1053 9.1053 10.5016 10.5016 10.8025 10.8025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2883 ( 3592 PWs) bands (ev): -47.7784 -47.7784 -19.8314 -19.8314 -19.6596 -19.6596 -19.6454 -19.6454 -5.1040 -5.1040 2.2467 2.2467 3.6271 3.6271 4.3782 4.3782 9.1792 9.1792 9.4393 9.4393 11.5035 11.5035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3574 PWs) bands (ev): -47.7777 -47.7777 -19.8354 -19.8354 -19.6666 -19.6666 -19.6441 -19.6441 -4.6651 -4.6651 1.5199 1.5199 4.0651 4.0651 5.6551 5.6551 8.7041 8.7041 9.3939 9.3939 10.6538 10.6538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1442 ( 3576 PWs) bands (ev): -47.7777 -47.7777 -19.8354 -19.8354 -19.6665 -19.6665 -19.6444 -19.6444 -4.6177 -4.6177 1.5980 1.5980 3.9973 3.9973 4.9597 4.9597 8.6595 8.6595 9.6006 9.6006 10.2506 10.2506 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 0.3089 0.3089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.2883 ( 3594 PWs) bands (ev): -47.7778 -47.7778 -19.8355 -19.8355 -19.6663 -19.6663 -19.6450 -19.6450 -4.5374 -4.5374 1.7170 1.7170 3.5871 3.5871 4.7193 4.7193 7.5680 7.5680 9.8593 9.8593 10.2356 10.2356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3556 PWs) bands (ev): -47.7771 -47.7771 -19.8390 -19.8390 -19.6719 -19.6719 -19.6452 -19.6452 -4.0952 -4.0952 1.7064 1.7064 3.0099 3.0099 6.2118 6.2118 7.7557 7.7557 9.7398 9.7398 11.3450 11.3451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1442 ( 3559 PWs) bands (ev): -47.7771 -47.7771 -19.8389 -19.8389 -19.6718 -19.6718 -19.6454 -19.6454 -4.0480 -4.0480 1.7559 1.7559 3.1153 3.1153 5.4036 5.4036 7.9172 7.9172 9.4833 9.4833 9.6990 9.6990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.2883 ( 3586 PWs) bands (ev): -47.7771 -47.7771 -19.8390 -19.8390 -19.6715 -19.6715 -19.6460 -19.6460 -3.9681 -3.9681 1.8292 1.8292 3.3099 3.3099 4.5763 4.5763 8.2455 8.2455 8.5046 8.5046 8.5832 8.5832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9487 ev ! total energy = -108.51570462 Ry Harris-Foulkes estimate = -108.51570461 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -87.17962832 Ry hartree contribution = 47.09882109 Ry xc contribution = -17.53713837 Ry ewald contribution = -50.89767556 Ry smearing contrib. (-TS) = -0.00008345 Ry convergence has been achieved in 7 iterations Writing output data file NaBi.save init_run : 0.81s CPU 1.57s WALL ( 1 calls) electrons : 14.32s CPU 14.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.47s CPU 0.58s WALL ( 1 calls) potinit : 0.05s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 11.78s CPU 12.02s WALL ( 8 calls) sum_band : 2.35s CPU 2.42s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.12s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.06s CPU 0.09s WALL ( 8 calls) newd : 0.05s CPU 0.08s WALL ( 8 calls) mix_rho : 0.03s CPU 0.09s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 510 calls) cegterg : 11.57s CPU 11.79s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 240 calls) addusdens : 0.02s CPU 0.02s WALL ( 8 calls) Called by *egterg: h_psi : 10.14s CPU 10.44s WALL ( 919 calls) s_psi : 0.03s CPU 0.07s WALL ( 919 calls) g_psi : 0.01s CPU 0.02s WALL ( 649 calls) cdiaghg : 1.11s CPU 1.15s WALL ( 859 calls) cegterg:over : 0.15s CPU 0.20s WALL ( 649 calls) cegterg:upda : 0.06s CPU 0.07s WALL ( 649 calls) cegterg:last : 0.04s CPU 0.04s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 10.02s CPU 10.10s WALL ( 919 calls) h_psi:vnl : 0.12s CPU 0.33s WALL ( 919 calls) add_vuspsi : 0.03s CPU 0.08s WALL ( 919 calls) General routines calbec : 0.14s CPU 0.33s WALL ( 1159 calls) fft : 0.14s CPU 0.21s WALL ( 242 calls) ffts : 0.02s CPU 0.03s WALL ( 64 calls) fftw : 12.15s CPU 12.00s WALL ( 63548 calls) interpolate : 0.05s CPU 0.06s WALL ( 64 calls) Parallel routines fft_scatter : 11.95s CPU 9.78s WALL ( 63854 calls) PWSCF : 16.51s CPU 19.37s WALL This run was terminated on: 14:26: 0 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=