Program PWSCF v.5.1.1 starts on 31Jul2015 at 6:25:25 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 81 43 11 4283 1641 233 Max 82 44 12 4288 1660 238 Sum 3901 2077 571 205651 79245 11365 bravais-lattice index = 14 lattice parameter (alat) = 13.2217 a.u. unit-cell volume = 2077.4356 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 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)= 13.221657 celldm(2)= 1.000000 celldm(3)= 1.037861 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 1.037861 ) 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 0.963520 ) PseudoPot. # 1 for I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 I 7.00 126.90450 I( 1.00) B 3.00 10.81100 B( 1.00) 12 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 ) ( 0.5189306 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5189306 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5189306 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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 [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5189306 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 ) ( 0.5189306 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -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 ) ( 0.5189306 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 the symmetry operations in each class: E 1 C2 2 C6 3 C6^5 4 C3 5 C3^2 6 i 7 s_h 8 S3^5 9 S3 10 S6^5 11 S6 12 -E -1 -C2 -2 -C6 -3 -C6^5 -4 -C3 -5 -C3^2 -6 -i -7 -s_h -8 -S3^5 -9 -S3 -10 -S6^5 -11 -S6 -12 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 = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3211733), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.3211733), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.3211733), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.3211733), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 205651 G-vectors FFT dimensions: ( 75, 75, 80) Smooth grid: 79245 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 426, 58) NL pseudopotentials 0.75 Mb ( 213, 232) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4283) G-vector shells 0.01 Mb ( 1853) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.51 Mb ( 426, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.41 Mb ( 232, 2, 58) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 47.99896, renormalised to 48.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 55.7 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 3.4 total cpu time spent up to now is 69.6 secs total energy = -212.94511747 Ry Harris-Foulkes estimate = -213.00103522 Ry estimated scf accuracy < 0.17280830 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 2.1 total cpu time spent up to now is 75.0 secs total energy = -212.96471055 Ry Harris-Foulkes estimate = -212.96752125 Ry estimated scf accuracy < 0.02911334 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.07E-05, avg # of iterations = 4.0 total cpu time spent up to now is 80.3 secs total energy = -212.96393330 Ry Harris-Foulkes estimate = -212.96549591 Ry estimated scf accuracy < 0.01224402 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-05, avg # of iterations = 1.9 total cpu time spent up to now is 85.0 secs total energy = -212.96464051 Ry Harris-Foulkes estimate = -212.96472543 Ry estimated scf accuracy < 0.00032966 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.87E-07, avg # of iterations = 9.6 total cpu time spent up to now is 95.5 secs total energy = -212.96478854 Ry Harris-Foulkes estimate = -212.96485636 Ry estimated scf accuracy < 0.00021479 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-07, avg # of iterations = 2.0 total cpu time spent up to now is 100.6 secs total energy = -212.96483286 Ry Harris-Foulkes estimate = -212.96483252 Ry estimated scf accuracy < 0.00001676 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-08, avg # of iterations = 3.0 total cpu time spent up to now is 106.6 secs total energy = -212.96484020 Ry Harris-Foulkes estimate = -212.96483998 Ry estimated scf accuracy < 0.00001149 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 2.0 total cpu time spent up to now is 112.0 secs total energy = -212.96484342 Ry Harris-Foulkes estimate = -212.96484136 Ry estimated scf accuracy < 0.00000046 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.68E-10, avg # of iterations = 3.0 total cpu time spent up to now is 118.2 secs total energy = -212.96484470 Ry Harris-Foulkes estimate = -212.96484359 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.89E-11, avg # of iterations = 2.2 total cpu time spent up to now is 123.9 secs total energy = -212.96484525 Ry Harris-Foulkes estimate = -212.96484471 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-11, avg # of iterations = 2.0 total cpu time spent up to now is 129.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9863 PWs) bands (ev): -11.0551 -11.0551 -10.7655 -10.7655 -9.7503 -9.7503 -9.7471 -9.7471 -9.7296 -9.7296 -9.7275 -9.7275 -4.1762 -4.1762 -4.1426 -4.1426 -1.9756 -1.9756 -1.8723 -1.8723 -1.5622 -1.5622 -1.5404 -1.5404 -1.3334 -1.3334 0.2560 0.2560 0.4146 0.4146 0.5947 0.5947 0.9147 0.9147 0.9739 0.9739 1.0457 1.0457 1.0934 1.0934 1.2579 1.2579 1.3755 1.3755 1.6736 1.6736 1.9071 1.9071 4.4665 4.4665 4.5381 4.5381 6.0339 6.0339 6.2682 6.2682 7.2339 7.2351 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 0.0000 0.3212 ( 9904 PWs) bands (ev): -10.9863 -10.9863 -10.8417 -10.8417 -9.7445 -9.7445 -9.7416 -9.7416 -9.7341 -9.7341 -9.7318 -9.7318 -4.1754 -4.1754 -4.1568 -4.1568 -1.9875 -1.9875 -1.9372 -1.9372 -1.5590 -1.5590 -1.5188 -1.5188 -1.0524 -1.0524 -0.2255 -0.2255 0.4603 0.4603 0.5365 0.5365 0.9739 0.9739 1.0036 1.0036 1.0374 1.0374 1.0856 1.0856 1.4139 1.4139 1.4578 1.4578 1.8061 1.8061 1.9219 1.9219 4.4379 4.4379 4.4938 4.4938 6.2129 6.2129 6.2651 6.2651 7.3637 7.3640 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 0.2887-0.0000 ( 9888 PWs) bands (ev): -10.9756 -10.9756 -10.7451 -10.7451 -9.8562 -9.8562 -9.8103 -9.8103 -9.7584 -9.7584 -9.7078 -9.7078 -4.0645 -4.0645 -4.0388 -4.0388 -1.9368 -1.9368 -1.8198 -1.8198 -1.4623 -1.4623 -1.4329 -1.4329 -1.1997 -1.1997 -0.1258 -0.1258 0.4664 0.4664 0.5654 0.5654 0.6560 0.6560 0.8006 0.8006 0.9810 0.9810 1.1142 1.1142 1.2812 1.2812 1.3915 1.3915 1.6450 1.6450 1.7417 1.7417 4.6048 4.6048 4.6396 4.6396 6.1048 6.1048 6.1681 6.1681 7.1125 7.1125 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 0.2887 0.3212 ( 9889 PWs) bands (ev): -10.9182 -10.9182 -10.8025 -10.8025 -9.8351 -9.8351 -9.7872 -9.7872 -9.7838 -9.7838 -9.7338 -9.7338 -4.0652 -4.0652 -4.0514 -4.0514 -1.9396 -1.9396 -1.8800 -1.8800 -1.4626 -1.4626 -1.4329 -1.4329 -0.9290 -0.9290 -0.3336 -0.3336 0.4569 0.4569 0.5122 0.5122 0.7097 0.7097 0.8295 0.8295 1.0030 1.0030 1.1145 1.1145 1.2745 1.2745 1.4184 1.4184 1.6904 1.6904 1.7602 1.7602 4.5665 4.5665 4.5894 4.5894 6.1605 6.1605 6.2113 6.2113 7.2903 7.2904 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 = 0.0000-0.5774 0.0000 ( 9914 PWs) bands (ev): -10.8511 -10.8511 -10.7600 -10.7600 -9.9440 -9.9440 -9.8491 -9.8491 -9.8179 -9.8179 -9.7091 -9.7091 -3.9484 -3.9484 -3.9178 -3.9178 -1.9101 -1.9101 -1.7336 -1.7336 -1.3457 -1.3457 -1.3161 -1.3161 -0.9202 -0.9202 -0.5834 -0.5834 0.3294 0.3294 0.3297 0.3297 0.4105 0.4105 0.6657 0.6657 0.8680 0.8680 1.0308 1.0308 1.3161 1.3161 1.3731 1.3731 1.9003 1.9003 1.9274 1.9274 4.7401 4.7401 4.7434 4.7434 5.7888 5.7888 5.8489 5.8489 7.0113 7.0113 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 = 0.0000-0.5774 0.3212 ( 9890 PWs) bands (ev): -10.8221 -10.8221 -10.7757 -10.7757 -9.9230 -9.9230 -9.8594 -9.8594 -9.8151 -9.8151 -9.7454 -9.7454 -3.9469 -3.9469 -3.9310 -3.9310 -1.8934 -1.8934 -1.7971 -1.7971 -1.3632 -1.3632 -1.3381 -1.3381 -0.7148 -0.7148 -0.5585 -0.5585 0.2717 0.2717 0.3866 0.3866 0.5096 0.5096 0.6597 0.6597 0.8676 0.8676 1.1097 1.1097 1.1774 1.1774 1.3381 1.3381 1.8467 1.8467 1.8771 1.8771 4.6668 4.6668 4.7018 4.7018 5.8899 5.8899 5.9477 5.9477 7.1055 7.1055 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 = 0.2500 0.4330-0.0000 ( 9884 PWs) bands (ev): -10.8592 -10.8592 -10.7507 -10.7507 -9.9536 -9.9536 -9.8438 -9.8438 -9.7733 -9.7733 -9.7517 -9.7517 -3.9315 -3.9315 -3.9136 -3.9136 -1.9058 -1.9058 -1.7402 -1.7402 -1.4222 -1.4222 -1.3411 -1.3411 -0.9472 -0.9472 -0.4856 -0.4856 0.1291 0.1291 0.3978 0.3978 0.4489 0.4489 0.8329 0.8329 0.9007 0.9007 1.0152 1.0152 1.3003 1.3003 1.3677 1.3677 1.9029 1.9029 1.9355 1.9355 4.7272 4.7272 4.7473 4.7473 5.6128 5.6128 5.6893 5.6893 7.2339 7.2339 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 = 0.2500 0.4330 0.3212 ( 9885 PWs) bands (ev): -10.8268 -10.8268 -10.7719 -10.7719 -9.9113 -9.9113 -9.8501 -9.8501 -9.7929 -9.7929 -9.7888 -9.7888 -3.9325 -3.9325 -3.9217 -3.9217 -1.8949 -1.8949 -1.8002 -1.8002 -1.4397 -1.4397 -1.3890 -1.3890 -0.7170 -0.7170 -0.4894 -0.4894 0.2450 0.2450 0.4051 0.4051 0.5625 0.5625 0.7528 0.7528 0.8732 0.8732 1.0622 1.0622 1.1486 1.1486 1.3457 1.3457 1.8517 1.8517 1.8927 1.8927 4.6703 4.6703 4.7074 4.7074 5.7456 5.7456 5.7892 5.7892 7.3965 7.3965 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 the Fermi energy is 2.7972 ev ! total energy = -212.96484578 Ry Harris-Foulkes estimate = -212.96484525 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -9.54301085 Ry hartree contribution = 23.01629938 Ry xc contribution = -100.15349494 Ry ewald contribution = -126.28463938 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BI3.save init_run : 6.56s CPU 23.70s WALL ( 1 calls) electrons : 70.64s CPU 73.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.54s CPU 3.06s WALL ( 1 calls) potinit : 0.58s CPU 2.68s WALL ( 1 calls) Called by electrons: c_bands : 49.12s CPU 49.76s WALL ( 12 calls) sum_band : 11.54s CPU 12.37s WALL ( 12 calls) v_of_rho : 0.52s CPU 1.62s WALL ( 12 calls) v_h : 0.04s CPU 0.17s WALL ( 12 calls) v_xc : 0.47s CPU 1.00s WALL ( 12 calls) newd : 9.46s CPU 9.55s WALL ( 12 calls) mix_rho : 0.76s CPU 1.74s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.18s WALL ( 200 calls) cegterg : 45.86s CPU 46.13s WALL ( 96 calls) Called by sum_band: sum_band:bec : 0.71s CPU 0.76s WALL ( 96 calls) addusdens : 3.62s CPU 3.65s WALL ( 12 calls) Called by *egterg: h_psi : 29.43s CPU 30.62s WALL ( 410 calls) s_psi : 3.41s CPU 3.55s WALL ( 410 calls) g_psi : 0.06s CPU 0.14s WALL ( 306 calls) cdiaghg : 7.66s CPU 7.82s WALL ( 394 calls) cegterg:over : 2.75s CPU 2.67s WALL ( 306 calls) cegterg:upda : 0.80s CPU 0.91s WALL ( 306 calls) cegterg:last : 0.39s CPU 0.43s WALL ( 97 calls) Called by h_psi: h_psi:vloc : 22.71s CPU 22.83s WALL ( 410 calls) h_psi:vnl : 6.67s CPU 7.72s WALL ( 410 calls) add_vuspsi : 2.76s CPU 2.92s WALL ( 410 calls) General routines calbec : 5.38s CPU 6.08s WALL ( 506 calls) fft : 1.29s CPU 2.70s WALL ( 366 calls) ffts : 0.07s CPU 0.06s WALL ( 96 calls) fftw : 25.48s CPU 25.51s WALL ( 67764 calls) interpolate : 0.27s CPU 0.44s WALL ( 96 calls) Parallel routines fft_scatter : 14.32s CPU 14.29s WALL ( 68226 calls) PWSCF : 1m23.65s CPU 2m17.74s WALL This run was terminated on: 6:27:41 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=