Program PWSCF v.5.1.1 starts on 18Jul2015 at 2:36:27 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 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 21 11 3 899 334 55 Max 22 12 4 906 353 62 Sum 1027 547 163 43281 16589 2779 bravais-lattice index = 14 lattice parameter (alat) = 6.7312 a.u. unit-cell volume = 437.4888 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 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)= 6.731204 celldm(2)= 1.000000 celldm(3)= 1.656373 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 1.656373 ) 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 0.603729 ) PseudoPot. # 1 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 PseudoPot. # 2 for P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 B 3.00 10.81100 B( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops. (no 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 ) ( 0.8281864 ) 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 ) ( 0.8281864 ) 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 ) ( 0.8281864 ) 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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8281864 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 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. 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 ) ( 0.8281864 ) isym = 10 inv. 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 ) ( 0.8281864 ) isym = 11 inv. 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 inv. 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 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 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 = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1509322), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3018644), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1509322), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3018644), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1509322), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3018644), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1509322), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3018644), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1509322), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3018644), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1509322), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3018644), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1509322), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3018644), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1509322), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3018644), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1509322), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3018644), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1509322), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3018644), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 43281 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 16589 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 92, 24) NL pseudopotentials 0.04 Mb ( 46, 56) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 901) G-vector shells 0.00 Mb ( 461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 92, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 15.99912, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 37.3 secs per-process dynamical memory: 17.7 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 = 7.89E-04, avg # of iterations = 1.3 total cpu time spent up to now is 42.6 secs total energy = -40.68905393 Ry Harris-Foulkes estimate = -40.71906528 Ry estimated scf accuracy < 0.12899818 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 44.1 secs total energy = -40.68872792 Ry Harris-Foulkes estimate = -40.69522312 Ry estimated scf accuracy < 0.03500203 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 2.2 total cpu time spent up to now is 45.5 secs total energy = -40.69060413 Ry Harris-Foulkes estimate = -40.69183372 Ry estimated scf accuracy < 0.00695500 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.35E-05, avg # of iterations = 3.6 total cpu time spent up to now is 47.1 secs total energy = -40.69136062 Ry Harris-Foulkes estimate = -40.69168106 Ry estimated scf accuracy < 0.00100276 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.27E-06, avg # of iterations = 3.2 total cpu time spent up to now is 48.6 secs total energy = -40.69127342 Ry Harris-Foulkes estimate = -40.69143604 Ry estimated scf accuracy < 0.00027499 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 2.9 total cpu time spent up to now is 50.3 secs total energy = -40.69135475 Ry Harris-Foulkes estimate = -40.69138987 Ry estimated scf accuracy < 0.00007345 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.59E-07, avg # of iterations = 2.0 total cpu time spent up to now is 51.6 secs total energy = -40.69137076 Ry Harris-Foulkes estimate = -40.69137078 Ry estimated scf accuracy < 0.00000080 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-09, avg # of iterations = 3.0 total cpu time spent up to now is 53.4 secs total energy = -40.69137107 Ry Harris-Foulkes estimate = -40.69137225 Ry estimated scf accuracy < 0.00000347 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-09, avg # of iterations = 2.1 total cpu time spent up to now is 54.8 secs total energy = -40.69137119 Ry Harris-Foulkes estimate = -40.69137135 Ry estimated scf accuracy < 0.00000036 Ry iteration # 10 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 2.4 total cpu time spent up to now is 56.3 secs total energy = -40.69137130 Ry Harris-Foulkes estimate = -40.69137129 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 2.0 total cpu time spent up to now is 57.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2057 PWs) bands (ev): -7.5748 -7.5748 -5.4131 -5.4131 -1.6642 -1.6642 3.9123 3.9123 3.9398 3.9398 5.2319 5.2319 5.4244 5.4244 5.4534 5.4534 7.1440 7.1440 8.0807 8.0807 8.1636 8.1636 8.1814 8.1814 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 0.0000 0.0000 k = 0.0000 0.0000 0.1509 ( 2033 PWs) bands (ev): -7.3698 -7.3698 -5.9415 -5.9415 -0.7371 -0.7371 3.6146 3.6146 4.0741 4.0741 4.1018 4.1018 5.1033 5.1033 5.1333 5.1333 7.3188 7.3188 8.4449 8.4449 8.5220 8.5220 8.5405 8.5405 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 0.0000 0.0000 k = 0.0000 0.0000-0.3019 ( 2052 PWs) bands (ev): -6.7808 -6.7808 -6.7808 -6.7808 1.2621 1.2621 1.2621 1.2621 4.5216 4.5216 4.5216 4.5216 4.5501 4.5501 4.5501 4.5501 7.8089 7.8089 7.8089 7.8089 9.2808 9.2808 9.2808 9.2808 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 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2076 PWs) bands (ev): -7.3872 -7.3872 -5.2469 -5.2467 -1.5448 -1.5422 2.7286 2.7371 3.5856 3.5857 4.2090 4.2132 4.9538 4.9613 5.1278 5.1283 7.6566 7.6587 8.2869 8.2916 8.6461 8.6467 8.7055 8.7065 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 0.0000 0.0000 k = 0.0000 0.1443 0.1509 ( 2062 PWs) bands (ev): -7.1836 -7.1836 -5.7685 -5.7683 -0.6498 -0.6465 2.9206 2.9286 3.2341 3.2411 3.7521 3.7522 4.3631 4.3775 4.8068 4.8072 7.7567 7.7594 8.6411 8.6445 9.0341 9.0356 9.0713 9.0823 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 0.0000 0.0000 k = 0.0000 0.1443-0.3019 ( 2046 PWs) bands (ev): -6.5994 -6.5994 -6.5993 -6.5993 1.2334 1.2334 1.2393 1.2393 3.4983 3.4983 3.5113 3.5113 4.2123 4.2123 4.2126 4.2126 8.3481 8.3481 8.3501 8.3501 9.4938 9.4938 9.5062 9.5062 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2080 PWs) bands (ev): -6.8423 -6.8423 -4.7948 -4.7946 -1.3322 -1.3243 1.0661 1.0793 2.2291 2.2353 2.9661 2.9662 4.1952 4.2070 4.5447 4.5450 7.4112 7.4174 8.7202 8.7268 9.3211 9.3223 9.4226 9.4231 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 0.0000 0.0000 k = 0.0000 0.2887 0.1509 ( 2082 PWs) bands (ev): -6.6445 -6.6445 -5.2845 -5.2842 -0.6524 -0.6438 1.4145 1.4235 1.6495 1.6549 3.1380 3.1380 3.9770 3.9793 4.2224 4.2225 7.2361 7.2365 8.6861 8.6865 8.9456 8.9492 9.9321 9.9322 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 0.0000 0.0000 k = 0.0000 0.2887-0.3019 ( 2074 PWs) bands (ev): -6.0793 -6.0793 -6.0791 -6.0791 0.5339 0.5339 0.5409 0.5409 2.6192 2.6192 2.6327 2.6327 3.6129 3.6129 3.6131 3.6131 7.8845 7.8845 7.8869 7.8869 9.9077 9.9077 9.9151 9.9151 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 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2086 PWs) bands (ev): -6.0278 -6.0277 -4.3195 -4.3194 -1.5971 -1.5880 0.3998 0.4009 0.6061 0.6235 2.4957 2.4958 3.2246 3.2348 4.0942 4.0943 7.1367 7.1402 8.7443 8.7453 9.6504 9.6531 9.7619 9.7623 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 0.0000 0.0000 k = 0.0000 0.4330 0.1509 ( 2086 PWs) bands (ev): -5.8468 -5.8468 -4.6792 -4.6791 -1.4338 -1.4281 -0.0905 -0.0897 1.3038 1.3151 2.6703 2.6704 3.5405 3.5445 3.7700 3.7702 7.0624 7.0658 7.9517 7.9535 8.8648 8.8649 10.3995 10.3998 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 0.0000 0.0000 k = 0.0000 0.4330-0.3019 ( 2082 PWs) bands (ev): -5.3417 -5.3417 -5.3415 -5.3415 -0.8946 -0.8946 -0.8925 -0.8925 2.7964 2.7964 2.8027 2.8027 3.1530 3.1530 3.1532 3.1532 7.4211 7.4211 7.4233 7.4233 8.9377 8.9377 8.9398 8.9398 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2068 PWs) bands (ev): -5.4233 -5.4233 -4.3337 -4.3337 -1.7018 -1.7018 -0.5165 -0.5165 0.8359 0.8359 2.3273 2.3273 2.6537 2.6537 3.9320 3.9320 7.0177 7.0177 8.6208 8.6208 9.8078 9.8078 9.8622 9.8622 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 0.0000 0.0000 k = 0.0000-0.5774 0.1509 ( 2092 PWs) bands (ev): -5.2715 -5.2715 -4.4790 -4.4790 -1.8463 -1.8463 -0.9879 -0.9879 1.6145 1.6145 2.5028 2.5028 3.1684 3.1684 3.6068 3.6068 7.1938 7.1938 7.5088 7.5088 9.0858 9.0858 9.9189 9.9189 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 0.0000 0.0000 k = 0.0000-0.5774-0.3019 ( 2092 PWs) bands (ev): -4.8801 -4.8801 -4.8801 -4.8801 -1.6466 -1.6466 -1.6466 -1.6466 2.9702 2.9702 2.9702 2.9702 2.9957 2.9957 2.9957 2.9957 7.2762 7.2762 7.2762 7.2762 8.4414 8.4414 8.4414 8.4414 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 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2081 PWs) bands (ev): -7.0201 -7.0201 -4.9353 -4.9350 -1.3669 -1.3609 1.5880 1.6008 2.7036 2.7041 2.9735 2.9770 4.4643 4.4667 4.5084 4.5151 8.2693 8.2712 8.5375 8.5376 8.6375 8.6533 9.8429 9.8518 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 0.0000 0.0000 k = 0.1250 0.2165 0.1509 ( 2079 PWs) bands (ev): -6.8202 -6.8201 -5.4382 -5.4380 -0.5845 -0.5773 1.8731 1.8872 2.1635 2.1671 3.0253 3.0261 4.1064 4.1142 4.1371 4.1389 8.0254 8.0283 8.5357 8.5377 9.5358 9.5364 10.0310 10.0367 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 0.0000 0.0000 k = 0.1250 0.2165-0.3019 ( 2066 PWs) bands (ev): -6.2475 -6.2475 -6.2474 -6.2474 0.8858 0.8858 0.8948 0.8948 2.7929 2.7929 2.8096 2.8096 3.5031 3.5031 3.5161 3.5161 8.8627 8.8627 8.8647 8.8647 9.2263 9.2263 9.2504 9.2504 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 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2083 PWs) bands (ev): -6.3288 -6.3287 -4.4410 -4.4410 -1.3782 -1.3676 0.7103 0.7250 1.1763 1.1835 2.0245 2.0269 3.6822 3.6926 3.7196 3.7221 8.1599 8.1682 9.1569 9.1633 9.2240 9.2366 10.1228 10.1324 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 0.0000 0.0000 k = 0.1250 0.3608 0.1509 ( 2084 PWs) bands (ev): -6.1395 -6.1395 -4.8713 -4.8711 -1.0082 -1.0001 0.6145 0.6149 1.3236 1.3389 2.2156 2.2206 3.3444 3.3462 3.8388 3.8432 7.7663 7.7691 8.8749 8.8799 9.4402 9.4464 9.9205 9.9215 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 0.0000 0.0000 k = 0.1250 0.3608-0.3019 ( 2090 PWs) bands (ev): -5.6041 -5.6041 -5.6039 -5.6039 -0.2675 -0.2675 -0.2617 -0.2617 2.5616 2.5616 2.5797 2.5797 2.9247 2.9247 2.9397 2.9397 8.3036 8.3036 8.3109 8.3109 9.5831 9.5831 9.5932 9.5932 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 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2089 PWs) bands (ev): -5.4986 -5.4985 -4.2540 -4.2539 -1.6229 -1.6168 -0.2300 -0.2265 0.8012 0.8126 1.7238 1.7356 2.7864 2.7931 3.3122 3.3144 8.0938 8.1010 8.7261 8.7320 9.5482 9.5537 10.3280 10.3401 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 0.0000 0.0000 k = 0.1250 0.5052 0.1509 ( 2087 PWs) bands (ev): -5.3398 -5.3398 -4.4499 -4.4499 -1.6934 -1.6899 -0.7142 -0.7128 1.4111 1.4239 2.0617 2.0781 2.9021 2.9052 3.3267 3.3319 7.8804 7.8858 8.4071 8.4132 9.4841 9.4855 9.8290 9.8368 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 0.0000 0.0000 k = 0.1250 0.5052-0.3019 ( 2094 PWs) bands (ev): -4.9195 -4.9195 -4.9194 -4.9194 -1.4093 -1.4093 -1.4054 -1.4054 2.1869 2.1869 2.2024 2.2024 3.1589 3.1589 3.1709 3.1709 7.8106 7.8106 7.8153 7.8153 9.1384 9.1384 9.1465 9.1465 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2085 PWs) bands (ev): -5.5633 -5.5632 -4.1897 -4.1895 -1.4891 -1.4801 0.0924 0.0982 0.8891 0.8921 1.0891 1.1037 2.7103 2.7112 2.9352 2.9437 8.1766 8.1779 9.9092 9.9177 10.2624 10.2724 10.3470 10.3550 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 0.0000 0.0000 k = 0.2500 0.4330 0.1509 ( 2089 PWs) bands (ev): -5.3992 -5.3991 -4.4319 -4.4319 -1.4806 -1.4752 -0.3954 -0.3936 1.0751 1.0762 1.8149 1.8259 2.3296 2.3306 3.4096 3.4134 8.3784 8.3834 8.8929 8.8939 9.9895 9.9965 10.7068 10.7190 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 0.0000 0.0000 k = 0.2500 0.4330-0.3019 ( 2088 PWs) bands (ev): -4.9567 -4.9567 -4.9565 -4.9565 -1.1187 -1.1187 -1.1112 -1.1112 1.5991 1.5991 1.6167 1.6167 3.1678 3.1678 3.1761 3.1761 8.1854 8.1854 8.1903 8.1903 10.5531 10.5531 10.5606 10.5607 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 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2083 PWs) bands (ev): -4.9391 -4.9391 -4.3895 -4.3895 -1.2505 -1.2468 -0.6285 -0.6253 0.4333 0.4390 1.6166 1.6313 2.3000 2.3072 2.3376 2.3379 7.8512 7.8534 10.2842 10.2941 10.4640 10.4728 11.2780 11.2881 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 0.0000 0.0000 k = 0.2500 0.5774 0.1509 ( 2090 PWs) bands (ev): -4.8265 -4.8264 -4.4160 -4.4160 -1.5158 -1.5136 -1.0615 -1.0600 0.6479 0.6508 1.9305 1.9306 2.3278 2.3380 2.9430 2.9473 8.4944 8.4968 9.0121 9.0145 9.4661 9.4721 10.5876 10.5965 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 0.0000 0.0000 k = 0.2500 0.5774-0.3019 ( 2092 PWs) bands (ev): -4.5784 -4.5784 -4.5783 -4.5783 -1.5691 -1.5691 -1.5609 -1.5609 1.1966 1.1966 1.2144 1.2144 3.3469 3.3469 3.3535 3.3535 7.9776 7.9776 7.9804 7.9804 10.5430 10.5430 10.5522 10.5522 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 0.0000 0.0000 the Fermi energy is 6.5860 ev ! total energy = -40.69137132 Ry Harris-Foulkes estimate = -40.69137130 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 7.61160185 Ry hartree contribution = 3.27131162 Ry xc contribution = -13.99394737 Ry ewald contribution = -37.58033743 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BP.save init_run : 2.85s CPU 15.28s WALL ( 1 calls) electrons : 18.73s CPU 20.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.66s CPU 2.92s WALL ( 1 calls) potinit : 0.43s CPU 1.87s WALL ( 1 calls) Called by electrons: c_bands : 15.19s CPU 15.53s WALL ( 12 calls) sum_band : 2.43s CPU 2.84s WALL ( 12 calls) v_of_rho : 0.29s CPU 1.03s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.28s CPU 0.68s WALL ( 12 calls) newd : 0.46s CPU 0.77s WALL ( 12 calls) mix_rho : 0.38s CPU 1.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.18s WALL ( 750 calls) cegterg : 14.53s CPU 14.54s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.05s CPU 0.14s WALL ( 360 calls) addusdens : 0.11s CPU 0.12s WALL ( 12 calls) Called by *egterg: h_psi : 9.14s CPU 10.39s WALL ( 1253 calls) s_psi : 0.25s CPU 0.42s WALL ( 1253 calls) g_psi : 0.01s CPU 0.08s WALL ( 863 calls) cdiaghg : 2.67s CPU 2.60s WALL ( 1193 calls) cegterg:over : 1.16s CPU 0.93s WALL ( 863 calls) cegterg:upda : 0.03s CPU 0.13s WALL ( 863 calls) cegterg:last : 0.01s CPU 0.06s WALL ( 360 calls) Called by h_psi: h_psi:vloc : 7.73s CPU 8.17s WALL ( 1253 calls) h_psi:vnl : 1.39s CPU 2.21s WALL ( 1253 calls) add_vuspsi : 0.10s CPU 0.36s WALL ( 1253 calls) General routines calbec : 1.74s CPU 2.10s WALL ( 1613 calls) fft : 0.54s CPU 2.09s WALL ( 366 calls) ffts : 0.03s CPU 0.05s WALL ( 96 calls) fftw : 8.77s CPU 9.17s WALL ( 107060 calls) interpolate : 0.12s CPU 0.19s WALL ( 96 calls) Parallel routines fft_scatter : 6.57s CPU 6.99s WALL ( 107522 calls) PWSCF : 0m26.01s CPU 1m 0.84s WALL This run was terminated on: 2:37:27 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=