Program PWSCF v.5.1.1 starts on 7Oct2015 at 23:35: 2 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 20 10 3 678 252 43 Max 21 11 5 685 269 48 Sum 973 517 161 32613 12545 2101 bravais-lattice index = 14 lattice parameter (alat) = 6.1473 a.u. unit-cell volume = 328.4902 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 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)= 6.147279 celldm(2)= 1.000000 celldm(3)= 1.414079 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 1.414079 ) 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 0.707174 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 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. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) B 3.00 10.81100 B( 1.00) P 5.00 30.97380 P( 1.00) 8 Sym. Ops. (no 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 [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 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 inv. 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 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 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 0.1414348), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2828696), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.1414348), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.2828696), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.1414348), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.2828696), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.1414348), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.2828696), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.1414348), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.2828696), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.1414348), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.2828696), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.1414348), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.2828696), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.1414348), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.2828696), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.1414348), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.2828696), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.1414348), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.2828696), 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: 32613 G-vectors FFT dimensions: ( 36, 36, 50) Smooth grid: 12545 G-vectors FFT dimensions: ( 25, 25, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 66, 24) NL pseudopotentials 0.04 Mb ( 33, 76) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 683) G-vector shells 0.00 Mb ( 339) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 66, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.06 Mb ( 76, 2, 24) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 15.99905, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 44.2 secs per-process dynamical memory: 30.2 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 48.8 secs total energy = -47.17186384 Ry Harris-Foulkes estimate = -47.28029353 Ry estimated scf accuracy < 0.34102895 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-03, avg # of iterations = 1.0 total cpu time spent up to now is 50.5 secs total energy = -47.16497544 Ry Harris-Foulkes estimate = -47.19159479 Ry estimated scf accuracy < 0.07262766 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-04, avg # of iterations = 3.1 total cpu time spent up to now is 52.3 secs total energy = -47.17452136 Ry Harris-Foulkes estimate = -47.17699819 Ry estimated scf accuracy < 0.00943282 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.90E-05, avg # of iterations = 3.3 total cpu time spent up to now is 54.2 secs total energy = -47.17521136 Ry Harris-Foulkes estimate = -47.17738567 Ry estimated scf accuracy < 0.00469513 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.93E-05, avg # of iterations = 1.9 total cpu time spent up to now is 55.6 secs total energy = -47.17569993 Ry Harris-Foulkes estimate = -47.17579297 Ry estimated scf accuracy < 0.00021433 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 3.4 total cpu time spent up to now is 57.5 secs total energy = -47.17577296 Ry Harris-Foulkes estimate = -47.17577827 Ry estimated scf accuracy < 0.00001564 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.78E-08, avg # of iterations = 2.0 total cpu time spent up to now is 59.0 secs total energy = -47.17577500 Ry Harris-Foulkes estimate = -47.17577606 Ry estimated scf accuracy < 0.00000386 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 61.7 secs total energy = -47.17577578 Ry Harris-Foulkes estimate = -47.17577562 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.96E-10, avg # of iterations = 2.9 total cpu time spent up to now is 63.5 secs total energy = -47.17577584 Ry Harris-Foulkes estimate = -47.17577585 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.96E-10, avg # of iterations = 1.6 total cpu time spent up to now is 65.3 secs total energy = -47.17577586 Ry Harris-Foulkes estimate = -47.17577585 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 2.1 total cpu time spent up to now is 67.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1539 PWs) bands (ev): -6.3535 -6.3535 -1.5771 -1.5771 0.6852 0.6852 5.1687 5.1687 5.2483 5.2483 9.3768 9.3768 9.5029 9.5029 9.5090 9.5090 10.7661 10.7661 10.9718 10.9718 12.7709 12.7709 12.8939 12.8939 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 0.1414 ( 1570 PWs) bands (ev): -6.1223 -6.1223 -2.7166 -2.7166 2.1096 2.1096 5.4012 5.4012 5.4805 5.4805 8.5047 8.5047 8.6284 8.6284 8.6317 8.6317 10.6140 10.6140 11.6955 11.6955 12.4571 12.4571 13.9513 13.9513 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 0.2829 ( 1586 PWs) bands (ev): -5.4657 -5.4657 -4.1596 -4.1596 4.3797 4.3797 6.0848 6.0848 6.1613 6.1613 6.6646 6.6646 7.1950 7.1950 7.2775 7.2775 10.8583 10.8583 11.5786 11.5786 13.3102 13.3102 15.4305 15.4305 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 0.1429-0.0000 ( 1551 PWs) bands (ev): -6.1121 -6.1120 -1.5169 -1.5167 0.8268 0.8482 4.0526 4.0898 5.4164 5.4173 7.9648 8.0122 8.4351 8.4917 9.3281 9.3293 11.0763 11.0797 12.6910 12.7003 13.0841 13.0878 13.3445 13.3647 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 0.1429 0.1414 ( 1572 PWs) bands (ev): -5.8835 -5.8834 -2.5598 -2.5586 1.9712 1.9953 4.4773 4.5191 5.6411 5.6424 6.6116 6.6160 8.5825 8.5843 8.8834 8.8934 11.2492 11.2497 13.0160 13.0234 13.3768 13.3771 13.6876 13.7056 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 0.1429 0.2829 ( 1580 PWs) bands (ev): -5.2362 -5.2361 -3.9501 -3.9492 3.5494 3.5741 5.0153 5.0325 5.8241 5.8711 6.3005 6.3031 7.3480 7.3530 7.6661 7.6959 11.7188 11.7234 12.5709 12.5892 14.3445 14.3525 15.0743 15.0822 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 0.2857-0.0000 ( 1573 PWs) bands (ev): -5.4014 -5.4011 -1.7203 -1.7189 1.1984 1.2462 2.9607 3.0252 5.6550 5.7037 6.0126 6.0170 6.5912 6.6482 8.8342 8.8348 11.7119 11.7197 13.8183 13.8223 13.9283 13.9357 14.8317 14.8690 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 0.2857 0.1414 ( 1564 PWs) bands (ev): -5.1840 -5.1837 -2.2949 -2.2927 1.1480 1.1696 4.1261 4.1665 4.2873 4.2911 6.2109 6.2117 7.8103 7.8217 8.4568 8.4574 11.9591 11.9656 13.3465 13.3517 14.0681 14.0681 14.5787 14.5840 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 0.2857 0.2829 ( 1569 PWs) bands (ev): -4.5801 -4.5800 -3.3859 -3.3840 1.6711 1.6804 2.7743 2.7777 6.1718 6.1985 6.7686 6.7699 7.6191 7.6218 7.8725 7.8836 12.5918 12.5940 13.3093 13.3204 14.1889 14.1993 14.8002 14.8008 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 0.4286-0.0000 ( 1564 PWs) bands (ev): -4.2934 -4.2924 -2.7946 -2.7922 2.0417 2.0887 3.4356 3.5122 3.6092 3.6384 4.8162 4.8728 6.9091 6.9093 7.9719 7.9722 12.6384 12.6493 13.7621 13.7778 14.9711 14.9722 16.1531 16.1750 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 0.4286 0.1414 ( 1568 PWs) bands (ev): -4.1179 -4.1170 -2.7622 -2.7599 0.9985 1.0096 2.2826 2.2908 4.9730 4.9989 6.3144 6.3340 7.0320 7.0322 7.9308 7.9312 12.8248 12.8336 13.6557 13.6619 14.5443 14.5453 14.9366 14.9478 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 0.4286 0.2829 ( 1561 PWs) bands (ev): -3.6964 -3.6957 -2.8587 -2.8566 0.3772 0.3789 0.9528 0.9530 6.9067 6.9207 7.3202 7.3210 7.6202 7.6221 7.7902 7.7903 12.9497 12.9505 13.1914 13.1943 14.1840 14.1842 14.2480 14.2534 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 = 0.1429 0.1429-0.0000 ( 1561 PWs) bands (ev): -5.8711 -5.8711 -1.4369 -1.4367 0.9530 0.9835 4.1888 4.2515 4.3475 4.3560 7.8181 7.8182 7.9731 7.9735 8.0317 8.0338 12.0127 12.0129 12.6852 12.6994 13.1384 13.1389 14.7999 14.8739 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 = 0.1429 0.1429 0.1414 ( 1563 PWs) bands (ev): -5.6452 -5.6450 -2.4000 -2.3983 1.9273 1.9604 4.2479 4.3147 5.0155 5.0735 6.3428 6.3895 7.1523 7.2146 8.8588 8.8794 12.6716 12.6870 13.0928 13.1114 13.6548 13.6563 14.1939 14.2439 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 = 0.1429 0.1429 0.2829 ( 1569 PWs) bands (ev): -5.0073 -5.0070 -3.7408 -3.7394 3.3446 3.3851 4.7595 4.8243 4.8481 4.8907 5.8616 5.9186 6.5713 6.6209 8.2694 8.2920 12.9042 12.9176 13.5866 13.6007 14.4521 14.4961 15.0202 15.0329 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 = 0.1429 0.2857-0.0000 ( 1557 PWs) bands (ev): -5.1626 -5.1623 -1.5653 -1.5644 1.2424 1.2923 3.1718 3.2387 4.8908 4.9259 5.5945 5.6358 6.5731 6.6363 7.5868 7.6370 12.0592 12.0792 13.4134 13.4267 15.3481 15.3659 15.9055 15.9555 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 = 0.1429 0.2857 0.1414 ( 1567 PWs) bands (ev): -4.9477 -4.9474 -2.1190 -2.1168 1.2829 1.3120 3.8832 3.9384 4.3644 4.3773 5.4226 5.4662 7.0082 7.0412 7.6262 7.6610 12.7130 12.7282 13.5518 13.5630 14.9740 14.9962 15.4224 15.4645 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 = 0.1429 0.2857 0.2829 ( 1573 PWs) bands (ev): -4.3530 -4.3525 -3.1771 -3.1749 1.8366 1.8532 2.9197 2.9331 4.8861 4.9202 5.9425 5.9677 6.9114 6.9431 8.0009 8.0076 13.5385 13.5427 13.8015 13.8126 14.4700 14.5018 14.6587 14.7083 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 = 0.1429 0.4286-0.0000 ( 1560 PWs) bands (ev): -4.0600 -4.0589 -2.5778 -2.5757 2.0169 2.0619 3.5287 3.5873 3.6631 3.7093 4.9536 5.0145 5.8132 5.8482 6.8328 6.8822 13.0382 13.0584 14.0057 14.0060 15.0342 15.0638 15.2000 15.2033 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 = 0.1429 0.4286 0.1414 ( 1571 PWs) bands (ev): -3.8871 -3.8860 -2.5484 -2.5462 1.1382 1.1542 2.4034 2.4166 4.7096 4.7510 6.0591 6.0988 6.1772 6.2070 6.8322 6.8752 12.6994 12.7091 13.4141 13.4277 14.7021 14.7273 15.5988 15.6481 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 = 0.1429 0.4286 0.2829 ( 1565 PWs) bands (ev): -3.4731 -3.4719 -2.6464 -2.6442 0.5730 0.5793 1.1363 1.1428 5.7372 5.7584 6.3783 6.4081 7.0580 7.0800 7.2080 7.2403 12.9989 13.0062 13.2957 13.3008 14.3828 14.4294 14.9306 14.9522 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 = 0.2857 0.2857-0.0000 ( 1565 PWs) bands (ev): -4.4617 -4.4617 -1.3486 -1.3483 1.1526 1.2015 3.6778 3.7601 3.9505 3.9573 4.7137 4.7146 6.2244 6.2254 6.3052 6.3061 10.9692 10.9693 13.5459 13.5459 14.3624 14.3747 15.1959 15.1970 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 = 0.2857 0.2857 0.1414 ( 1563 PWs) bands (ev): -4.2582 -4.2577 -1.7477 -1.7461 1.3302 1.3810 3.0763 3.1457 4.0311 4.0661 5.3742 5.3987 5.4864 5.5561 6.6047 6.6580 12.1192 12.1420 13.0599 13.0763 14.4039 14.4109 16.4654 16.5180 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 = 0.2857 0.2857 0.2829 ( 1562 PWs) bands (ev): -3.7052 -3.7042 -2.6119 -2.6093 1.9197 1.9677 2.8855 2.9355 3.3574 3.4168 4.2667 4.3245 6.8018 6.8088 7.0593 7.0858 12.6017 12.6127 13.8077 13.8152 14.8973 14.9777 16.5001 16.5082 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 = 0.2857 0.4286-0.0000 ( 1553 PWs) bands (ev): -3.3833 -3.3825 -1.9852 -1.9839 1.5319 1.5640 2.9211 2.9432 4.1805 4.2477 4.7138 4.7711 5.2518 5.3210 5.5954 5.6659 11.3096 11.3246 12.6837 12.7046 12.8239 12.8318 13.4320 13.4415 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 = 0.2857 0.4286 0.1414 ( 1552 PWs) bands (ev): -3.2216 -3.2205 -1.9644 -1.9630 1.2863 1.3194 2.4551 2.4834 3.6391 3.6885 4.8238 4.8708 5.7545 5.7735 5.9401 5.9546 11.6811 11.6888 11.8086 11.8192 14.1260 14.1406 15.3284 15.3431 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 = 0.2857 0.4286 0.2829 ( 1562 PWs) bands (ev): -2.8425 -2.8411 -2.0565 -2.0546 1.0567 1.0808 1.5642 1.5879 3.8265 3.8692 4.4048 4.4507 5.9540 5.9959 6.2257 6.2490 12.5219 12.5351 13.4386 13.4534 15.1102 15.1567 16.3523 16.3921 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 = 0.4286 0.4286-0.0000 ( 1555 PWs) bands (ev): -2.4085 -2.4084 -1.4661 -1.4660 0.7528 0.7670 1.5288 1.5292 4.8365 4.8714 4.9269 4.9332 5.2942 5.2972 5.3807 5.3808 10.6368 10.6369 11.3403 11.3573 11.4248 11.4248 11.5989 11.5991 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 = 0.4286 0.4286 0.1414 ( 1547 PWs) bands (ev): -2.2879 -2.2873 -1.4186 -1.4179 0.8861 0.9146 1.5405 1.5629 3.7450 3.7881 4.6431 4.7118 4.9195 4.9841 5.4472 5.4581 11.2692 11.2766 11.7522 11.7710 12.4849 12.4925 13.3988 13.4167 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 = 0.4286 0.4286 0.2829 ( 1541 PWs) bands (ev): -2.0434 -2.0429 -1.3691 -1.3683 1.1908 1.2426 1.4585 1.5055 3.1691 3.2341 3.6213 3.6856 4.6062 4.6552 4.9785 5.0121 13.0936 13.1105 14.0270 14.0398 14.9457 14.9466 15.9342 15.9455 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 10.0973 ev ! total energy = -47.17577591 Ry Harris-Foulkes estimate = -47.17577588 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 13.76433880 Ry hartree contribution = 2.45466487 Ry xc contribution = -21.99655278 Ry ewald contribution = -41.39822680 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file B2AsP.save init_run : 8.49s CPU 20.88s WALL ( 1 calls) electrons : 19.80s CPU 23.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.92s CPU 1.73s WALL ( 1 calls) potinit : 0.34s CPU 1.76s WALL ( 1 calls) Called by electrons: c_bands : 16.27s CPU 17.18s WALL ( 11 calls) sum_band : 2.50s CPU 2.90s WALL ( 11 calls) v_of_rho : 0.19s CPU 0.76s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.18s CPU 0.47s WALL ( 12 calls) newd : 1.03s CPU 1.10s WALL ( 12 calls) mix_rho : 0.10s CPU 1.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 690 calls) cegterg : 15.63s CPU 16.26s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.25s WALL ( 330 calls) addusdens : 0.24s CPU 0.24s WALL ( 11 calls) Called by *egterg: h_psi : 9.60s CPU 10.94s WALL ( 1167 calls) s_psi : 0.65s CPU 0.81s WALL ( 1167 calls) g_psi : 0.01s CPU 0.01s WALL ( 807 calls) cdiaghg : 2.86s CPU 2.99s WALL ( 1137 calls) cegterg:over : 1.08s CPU 0.90s WALL ( 807 calls) cegterg:upda : 0.04s CPU 0.09s WALL ( 807 calls) cegterg:last : 0.01s CPU 0.04s WALL ( 330 calls) Called by h_psi: h_psi:vloc : 7.83s CPU 8.63s WALL ( 1167 calls) h_psi:vnl : 1.77s CPU 2.30s WALL ( 1167 calls) add_vuspsi : 0.26s CPU 0.54s WALL ( 1167 calls) General routines calbec : 1.98s CPU 2.02s WALL ( 1497 calls) fft : 0.39s CPU 2.25s WALL ( 356 calls) ffts : 0.03s CPU 0.06s WALL ( 92 calls) fftw : 8.89s CPU 9.64s WALL ( 100476 calls) interpolate : 0.06s CPU 0.10s WALL ( 92 calls) Parallel routines fft_scatter : 7.07s CPU 7.80s WALL ( 100924 calls) PWSCF : 0m35.63s CPU 1m10.32s WALL This run was terminated on: 23:36:11 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=