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 33 33 9 717 717 113 Max 34 34 10 720 720 117 Sum 1069 1069 313 22995 22995 3695 bravais-lattice index = 14 lattice parameter (alat) = 8.7920 a.u. unit-cell volume = 480.5679 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 8.792046 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 La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 PseudoPot. # 2 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 atomic species valence mass pseudopotential La 3.00 138.90550 La( 1.00) Bi 5.00 208.98040 Bi( 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 22995 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 198, 16) NL pseudopotentials 0.07 Mb ( 99, 46) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 720) G-vector shells 0.00 Mb ( 230) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 198, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.02 Mb ( 46, 2, 16) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 7.99054, renormalised to 8.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 26.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.96E-05, avg # of iterations = 4.0 total cpu time spent up to now is 6.6 secs total energy = -16.53034019 Ry Harris-Foulkes estimate = -16.52966216 Ry estimated scf accuracy < 0.00712560 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.91E-05, avg # of iterations = 1.0 total cpu time spent up to now is 7.8 secs total energy = -16.53121501 Ry Harris-Foulkes estimate = -16.53042566 Ry estimated scf accuracy < 0.00347734 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.35E-05, avg # of iterations = 1.0 total cpu time spent up to now is 8.9 secs total energy = -16.53130506 Ry Harris-Foulkes estimate = -16.53130735 Ry estimated scf accuracy < 0.00001913 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 5.9 total cpu time spent up to now is 11.8 secs total energy = -16.53140226 Ry Harris-Foulkes estimate = -16.53139417 Ry estimated scf accuracy < 0.00000773 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.66E-08, avg # of iterations = 2.3 total cpu time spent up to now is 16.3 secs total energy = -16.53138554 Ry Harris-Foulkes estimate = -16.53140450 Ry estimated scf accuracy < 0.00003550 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.66E-08, avg # of iterations = 3.0 total cpu time spent up to now is 17.8 secs total energy = -16.53139203 Ry Harris-Foulkes estimate = -16.53139201 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 5.9 total cpu time spent up to now is 20.0 secs total energy = -16.53139211 Ry Harris-Foulkes estimate = -16.53139215 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 2.9 total cpu time spent up to now is 21.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2837 PWs) bands (ev): -5.4381 -5.4381 4.3704 4.3704 6.0684 6.0684 6.0684 6.0685 6.1962 6.1962 6.8643 6.8643 6.8802 6.8802 6.8802 6.8802 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2836 PWs) bands (ev): -5.2971 -5.2971 3.5742 3.5742 4.9441 4.9441 5.2848 5.2848 6.3767 6.3767 6.4440 6.4440 6.6317 6.6317 7.9464 7.9464 occupation numbers 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 0.3499 ( 2872 PWs) bands (ev): -4.9485 -4.9485 2.3562 2.3562 3.6893 3.6893 4.2742 4.2742 6.8949 6.8949 7.0623 7.0623 7.1133 7.1133 9.6196 9.6196 occupation numbers 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 0.5249 ( 2863 PWs) bands (ev): -4.6256 -4.6256 1.5237 1.5237 3.0891 3.0891 3.7501 3.7501 7.6556 7.6556 7.7709 7.7709 7.9043 7.9043 9.2293 9.2293 occupation numbers 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 0.1650-0.0583 ( 2836 PWs) bands (ev): -5.2971 -5.2971 3.5742 3.5742 4.9441 4.9441 5.2848 5.2848 6.3767 6.3767 6.4440 6.4440 6.6317 6.6317 7.9464 7.9464 occupation numbers 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 0.1650 0.1166 ( 2850 PWs) bands (ev): -5.2657 -5.2657 3.3401 3.3401 4.9184 4.9184 5.5950 5.5950 5.7516 5.7516 7.0043 7.0043 7.1164 7.1164 7.5473 7.5473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0841 0.0841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2867 PWs) bands (ev): -5.0278 -5.0278 2.5468 2.5468 4.0377 4.0377 4.7357 4.7357 6.0389 6.0389 7.3122 7.3122 7.5242 7.5242 8.5634 8.5634 occupation numbers 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 0.1650 0.4666 ( 2875 PWs) bands (ev): -4.7367 -4.7367 1.8827 1.8827 3.2999 3.2999 4.0026 4.0026 6.6691 6.6691 7.9104 7.9104 8.1665 8.1665 9.4761 9.4761 occupation numbers 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 0.1650-0.5832 ( 2871 PWs) bands (ev): -4.6252 -4.6252 1.6399 1.6399 3.1168 3.1168 3.7542 3.7542 7.4878 7.4878 7.7803 7.7803 8.1586 8.1586 9.3633 9.3633 occupation numbers 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 0.1650-0.4082 ( 2875 PWs) bands (ev): -4.8012 -4.8012 2.0104 2.0104 3.4113 3.4113 4.0315 4.0315 7.0535 7.0535 7.3222 7.3222 8.0195 8.0195 9.0564 9.0564 occupation numbers 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 0.1650-0.2333 ( 2850 PWs) bands (ev): -5.1022 -5.1022 2.8237 2.8237 4.1181 4.1181 4.6753 4.6753 6.4897 6.4897 7.1775 7.1775 7.4419 7.4419 7.5558 7.5558 occupation numbers 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 0.3299-0.1166 ( 2872 PWs) bands (ev): -4.9485 -4.9485 2.3562 2.3562 3.6893 3.6893 4.2742 4.2742 6.8949 6.8949 7.0623 7.0623 7.1133 7.1133 9.6196 9.6196 occupation numbers 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 0.3299 0.0583 ( 2867 PWs) bands (ev): -5.0278 -5.0278 2.5468 2.5468 4.0377 4.0377 4.7357 4.7357 6.0389 6.0389 7.3122 7.3122 7.5242 7.5242 8.5634 8.5634 occupation numbers 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 0.3299 0.2333 ( 2862 PWs) bands (ev): -4.9897 -4.9897 2.4352 2.4352 4.3710 4.3710 5.1112 5.1112 5.3959 5.3959 7.3560 7.3560 8.1522 8.1522 8.3554 8.3554 occupation numbers 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 = 0.0000 0.3299 0.4082 ( 2858 PWs) bands (ev): -4.8659 -4.8659 2.3777 2.3777 3.7939 3.7939 4.6145 4.6145 5.7529 5.7529 8.0115 8.0115 8.4717 8.4717 8.8356 8.8356 occupation numbers 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 0.3299-0.6415 ( 2877 PWs) bands (ev): -4.7387 -4.7387 2.2291 2.2291 3.3239 3.3239 4.0354 4.0354 6.5293 6.5293 8.0619 8.0619 8.4156 8.4157 9.3045 9.3045 occupation numbers 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 0.3299-0.4666 ( 2876 PWs) bands (ev): -4.7044 -4.7044 1.9677 1.9677 3.2990 3.2990 3.8263 3.8263 7.4740 7.4740 7.5808 7.5808 8.3847 8.3847 8.5326 8.5326 occupation numbers 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 0.3299-0.2916 ( 2875 PWs) bands (ev): -4.8012 -4.8012 2.0104 2.0104 3.4113 3.4113 4.0315 4.0315 7.0535 7.0535 7.3222 7.3222 8.0195 8.0195 9.0564 9.0564 occupation numbers 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 0.4949-0.1750 ( 2863 PWs) bands (ev): -4.6256 -4.6256 1.5237 1.5237 3.0891 3.0891 3.7501 3.7501 7.6556 7.6556 7.7709 7.7709 7.9043 7.9043 9.2293 9.2293 occupation numbers 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 0.4949 0.0000 ( 2875 PWs) bands (ev): -4.7367 -4.7367 1.8827 1.8827 3.2999 3.2999 4.0026 4.0026 6.6691 6.6691 7.9104 7.9104 8.1665 8.1665 9.4761 9.4761 occupation numbers 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 0.4949 0.1750 ( 2858 PWs) bands (ev): -4.8659 -4.8659 2.3777 2.3777 3.7939 3.7939 4.6145 4.6145 5.7529 5.7529 8.0115 8.0115 8.4717 8.4717 8.8356 8.8356 occupation numbers 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 0.4949 0.3499 ( 2866 PWs) bands (ev): -4.9230 -4.9230 2.7045 2.7045 4.3788 4.3788 4.7210 4.7210 5.5775 5.5775 7.6820 7.6821 8.5593 8.5593 8.7653 8.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2491 0.2491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2872 PWs) bands (ev): -4.8699 -4.8699 2.7390 2.7390 3.8004 3.8004 4.6376 4.6376 5.7000 5.7000 8.4065 8.4065 8.4914 8.4914 8.6651 8.6651 occupation numbers 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 0.4949-0.5249 ( 2877 PWs) bands (ev): -4.7387 -4.7387 2.2291 2.2291 3.3239 3.3239 4.0354 4.0354 6.5293 6.5293 8.0619 8.0619 8.4156 8.4156 9.3045 9.3045 occupation numbers 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 0.4949-0.3499 ( 2871 PWs) bands (ev): -4.6252 -4.6252 1.6399 1.6399 3.1168 3.1168 3.7542 3.7542 7.4878 7.4878 7.7803 7.7803 8.1586 8.1586 9.3633 9.3633 occupation numbers 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 0.2474-0.1750 ( 2867 PWs) bands (ev): -5.0278 -5.0278 2.5468 2.5468 4.0377 4.0377 4.7357 4.7357 6.0389 6.0389 7.3122 7.3122 7.5242 7.5242 8.5634 8.5634 occupation numbers 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 0.2474-0.0000 ( 2850 PWs) bands (ev): -5.1022 -5.1022 2.8237 2.8237 4.1181 4.1181 4.6753 4.6753 6.4897 6.4897 7.1775 7.1775 7.4419 7.4419 7.5558 7.5558 occupation numbers 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 0.2474 0.3499 ( 2861 PWs) bands (ev): -4.8567 -4.8567 2.2037 2.2037 3.6517 3.6517 4.2665 4.2665 6.3928 6.3928 7.7925 7.7925 8.2040 8.2040 8.4678 8.4678 occupation numbers 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 0.2474-0.6999 ( 2869 PWs) bands (ev): -4.7153 -4.7153 2.0424 2.0424 3.3085 3.3085 3.8991 3.8991 6.9866 6.9866 7.7864 7.7864 8.3296 8.3296 9.1760 9.1760 occupation numbers 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 0.4124-0.2333 ( 2875 PWs) bands (ev): -4.7367 -4.7367 1.8827 1.8827 3.2999 3.2999 4.0026 4.0026 6.6691 6.6691 7.9104 7.9104 8.1665 8.1665 9.4761 9.4761 occupation numbers 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 0.4124-0.0583 ( 2875 PWs) bands (ev): -4.8012 -4.8012 2.0104 2.0104 3.4113 3.4113 4.0315 4.0315 7.0535 7.0535 7.3222 7.3222 8.0195 8.0195 9.0564 9.0564 occupation numbers 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 0.4124 0.1166 ( 2861 PWs) bands (ev): -4.8567 -4.8567 2.2037 2.2037 3.6517 3.6517 4.2665 4.2665 6.3928 6.3928 7.7925 7.7925 8.2040 8.2040 8.4678 8.4678 occupation numbers 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 0.4124 0.2916 ( 2858 PWs) bands (ev): -4.8659 -4.8659 2.3777 2.3777 3.7939 3.7939 4.6145 4.6145 5.7529 5.7529 8.0115 8.0115 8.4717 8.4717 8.8356 8.8356 occupation numbers 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 0.4124-0.7582 ( 2876 PWs) bands (ev): -4.8233 -4.8233 2.5405 2.5405 3.6639 3.6639 4.1805 4.1805 6.3093 6.3093 8.1941 8.1941 8.3112 8.3112 8.6844 8.6844 occupation numbers 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 0.4124-0.5832 ( 2874 PWs) bands (ev): -4.7561 -4.7561 2.4025 2.4025 3.4434 3.4434 3.8799 3.8799 6.9468 6.9468 7.7594 7.7594 8.6251 8.6252 8.8044 8.8044 occupation numbers 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 0.4124-0.4082 ( 2869 PWs) bands (ev): -4.7153 -4.7153 2.0424 2.0424 3.3085 3.3085 3.8991 3.8991 6.9866 6.9866 7.7864 7.7864 8.3296 8.3296 9.1760 9.1760 occupation numbers 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 = 0.1429-0.5774 0.1166 ( 2871 PWs) bands (ev): -4.6252 -4.6252 1.6399 1.6399 3.1168 3.1168 3.7542 3.7542 7.4878 7.4878 7.7803 7.7803 8.1586 8.1586 9.3633 9.3633 occupation numbers 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 = 0.1429-0.5774 0.4666 ( 2869 PWs) bands (ev): -4.7153 -4.7153 2.0424 2.0424 3.3085 3.3085 3.8991 3.8991 6.9866 6.9866 7.7864 7.7864 8.3296 8.3296 9.1760 9.1760 occupation numbers 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 = 0.1429-0.5774 0.6415 ( 2876 PWs) bands (ev): -4.8233 -4.8233 2.5405 2.5405 3.6639 3.6639 4.1805 4.1805 6.3093 6.3093 8.1941 8.1941 8.3112 8.3112 8.6844 8.6844 occupation numbers 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 = 0.1429-0.5774-0.4082 ( 2872 PWs) bands (ev): -4.8699 -4.8699 2.7390 2.7390 3.8004 3.8004 4.6376 4.6376 5.7000 5.7000 8.4065 8.4065 8.4914 8.4914 8.6651 8.6651 occupation numbers 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 = 0.2857-0.6598 0.0583 ( 2877 PWs) bands (ev): -4.7387 -4.7387 2.2291 2.2291 3.3239 3.3239 4.0354 4.0354 6.5293 6.5293 8.0619 8.0619 8.4156 8.4156 9.3045 9.3045 occupation numbers 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 = 0.2857-0.6598 0.2333 ( 2869 PWs) bands (ev): -4.7153 -4.7153 2.0424 2.0424 3.3085 3.3085 3.8991 3.8991 6.9866 6.9866 7.7864 7.7864 8.3296 8.3296 9.1760 9.1760 occupation numbers 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 = 0.2857-0.6598 0.4082 ( 2876 PWs) bands (ev): -4.7044 -4.7044 1.9677 1.9677 3.2990 3.2990 3.8263 3.8263 7.4740 7.4740 7.5808 7.5808 8.3847 8.3847 8.5326 8.5326 occupation numbers 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 = 0.2857-0.6598-0.2916 ( 2874 PWs) bands (ev): -4.7561 -4.7561 2.4025 2.4025 3.4434 3.4434 3.8799 3.8799 6.9468 6.9468 7.7594 7.7594 8.6251 8.6251 8.8044 8.8045 occupation numbers 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 5.5625 ev ! total energy = -16.53139212 Ry Harris-Foulkes estimate = -16.53139212 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 4.40713907 Ry hartree contribution = 0.97809168 Ry xc contribution = -6.75012418 Ry ewald contribution = -15.16646891 Ry smearing contrib. (-TS) = -0.00002978 Ry convergence has been achieved in 8 iterations Writing output data file LaBi.save init_run : 0.92s CPU 1.65s WALL ( 1 calls) electrons : 17.92s CPU 18.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.79s CPU 0.90s WALL ( 1 calls) potinit : 0.03s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 15.44s CPU 15.65s WALL ( 9 calls) sum_band : 2.36s CPU 2.44s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.12s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.05s CPU 0.09s WALL ( 9 calls) mix_rho : 0.05s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.04s WALL ( 836 calls) cegterg : 14.96s CPU 15.15s WALL ( 396 calls) Called by sum_band: Called by *egterg: h_psi : 13.47s CPU 14.04s WALL ( 1690 calls) g_psi : 0.01s CPU 0.02s WALL ( 1250 calls) cdiaghg : 1.13s CPU 1.16s WALL ( 1602 calls) cegterg:over : 0.19s CPU 0.26s WALL ( 1250 calls) cegterg:upda : 0.08s CPU 0.09s WALL ( 1250 calls) cegterg:last : 0.04s CPU 0.04s WALL ( 451 calls) Called by h_psi: h_psi:vloc : 13.09s CPU 13.44s WALL ( 1690 calls) h_psi:vnl : 0.38s CPU 0.58s WALL ( 1690 calls) add_vuspsi : 0.11s CPU 0.19s WALL ( 1690 calls) General routines calbec : 0.27s CPU 0.39s WALL ( 1690 calls) fft : 0.06s CPU 0.14s WALL ( 155 calls) fftw : 15.21s CPU 15.37s WALL ( 89552 calls) Parallel routines fft_scatter : 13.59s CPU 11.54s WALL ( 89707 calls) PWSCF : 20.31s CPU 23.17s WALL This run was terminated on: 14:26: 4 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=