Program PWSCF v.5.1.1 starts on 23Jul2015 at 15:18:53 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 62 30 9 2071 731 115 Max 64 31 10 2072 743 119 Sum 1993 989 293 66299 23583 3743 bravais-lattice index = 14 lattice parameter (alat) = 8.7159 a.u. unit-cell volume = 662.1246 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 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)= 8.715920 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) 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 C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 As 5.00 74.92160 As( 1.00) C 4.00 12.01070 C( 1.00) 24 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 [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 66299 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 23583 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 194, 40) NL pseudopotentials 0.15 Mb ( 97, 98) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2072) G-vector shells 0.00 Mb ( 407) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 194, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.12 Mb ( 98, 2, 40) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 31.99897, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 43.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 3.8 secs total energy = -118.51472645 Ry Harris-Foulkes estimate = -118.87173172 Ry estimated scf accuracy < 0.91325482 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-03, avg # of iterations = 2.0 total cpu time spent up to now is 4.7 secs total energy = -118.65275784 Ry Harris-Foulkes estimate = -118.66247721 Ry estimated scf accuracy < 0.05216463 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 4.4 total cpu time spent up to now is 5.5 secs total energy = -118.65336740 Ry Harris-Foulkes estimate = -118.65690531 Ry estimated scf accuracy < 0.01866994 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.83E-05, avg # of iterations = 2.6 total cpu time spent up to now is 6.3 secs total energy = -118.65482540 Ry Harris-Foulkes estimate = -118.65508306 Ry estimated scf accuracy < 0.00166411 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.20E-06, avg # of iterations = 4.9 total cpu time spent up to now is 7.3 secs total energy = -118.65501359 Ry Harris-Foulkes estimate = -118.65504663 Ry estimated scf accuracy < 0.00023680 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.40E-07, avg # of iterations = 2.5 total cpu time spent up to now is 8.0 secs total energy = -118.65503070 Ry Harris-Foulkes estimate = -118.65503431 Ry estimated scf accuracy < 0.00001298 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.06E-08, avg # of iterations = 3.2 total cpu time spent up to now is 9.1 secs total energy = -118.65503315 Ry Harris-Foulkes estimate = -118.65504410 Ry estimated scf accuracy < 0.00002521 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.06E-08, avg # of iterations = 2.7 total cpu time spent up to now is 10.0 secs total energy = -118.65503812 Ry Harris-Foulkes estimate = -118.65503809 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.81E-10, avg # of iterations = 2.4 total cpu time spent up to now is 10.8 secs total energy = -118.65503811 Ry Harris-Foulkes estimate = -118.65503816 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 11.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2945 PWs) bands (ev): -7.5394 -7.5394 -2.5304 -2.5304 -2.5304 -2.5304 -2.0241 -2.0241 -2.0225 -2.0225 -2.0225 -2.0225 1.7203 1.7203 3.9528 3.9528 4.0288 4.0288 4.0288 4.0288 5.7665 5.7665 5.7665 5.7665 5.8298 5.8298 8.4750 8.4750 8.4750 8.4750 9.1909 9.1909 9.2534 9.2534 9.2534 9.2534 10.6740 10.6740 11.4803 11.4803 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 0.0485 0.0485 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 2942 PWs) bands (ev): -7.3077 -7.3077 -3.9773 -3.9773 -2.4476 -2.4476 -1.9544 -1.9544 -1.9535 -1.9535 -0.7831 -0.7831 2.2699 2.2699 3.3980 3.3980 3.8348 3.8348 3.8617 3.8617 5.1224 5.1224 5.5889 5.5889 5.6475 5.6475 8.1507 8.1507 8.7120 8.7120 8.7900 8.7900 9.1728 9.1728 9.6103 9.6103 11.0605 11.0605 11.8703 11.8703 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 0.1611 0.1611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 2910 PWs) bands (ev): -6.6356 -6.6356 -5.4356 -5.4356 -2.2995 -2.2995 -1.8335 -1.8335 -1.8330 -1.8330 0.0148 0.0148 2.6538 2.6538 3.4246 3.4246 3.4719 3.4719 3.4904 3.4904 4.6364 4.6364 5.6806 5.6806 5.7348 5.7348 6.3541 6.3541 7.8016 7.8016 7.9070 7.9070 9.9189 9.9189 10.8856 10.8856 11.8887 11.8887 12.2380 12.2380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 2935 PWs) bands (ev): -7.0797 -7.0794 -4.0682 -4.0616 -3.5129 -3.5051 -2.0678 -2.0660 -1.2841 -1.2723 -0.1854 -0.1796 2.4177 2.4196 2.8163 2.8863 3.6936 3.7325 4.0657 4.1385 4.9046 4.9048 5.4710 5.4962 5.7191 5.7386 7.0874 7.1418 7.9475 8.0512 9.0399 9.0483 9.7359 9.7384 10.1365 10.1824 11.3278 11.3294 12.4972 12.4990 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 0.9997 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 2947 PWs) bands (ev): -6.4203 -6.4190 -5.2631 -5.2610 -3.3950 -3.3864 -2.3493 -2.3456 -0.8930 -0.8821 0.3438 0.3631 2.3912 2.4573 2.8578 2.8980 3.3049 3.3564 4.3055 4.3535 4.7288 4.7782 5.4285 5.4532 5.6020 5.6550 6.1270 6.1821 7.2349 7.3411 8.2309 8.3110 10.9422 10.9898 11.4363 11.4429 11.8726 11.8812 12.7546 12.8490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 2926 PWs) bands (ev): -5.8034 -5.8002 -5.0020 -4.9993 -4.4505 -4.4434 -3.1978 -3.1950 0.0830 0.1071 0.7725 0.7775 1.8926 1.9117 2.6679 2.7321 3.1886 3.1987 3.8415 3.8668 4.7282 4.7691 5.4223 5.4431 5.5059 5.5327 6.3942 6.4182 7.7963 7.8699 8.6962 8.6997 11.2255 11.2408 12.0796 12.1041 12.2079 12.2280 13.1743 13.2588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 2920 PWs) bands (ev): -6.8558 -6.8558 -3.9556 -3.9466 -3.9466 -3.9411 -2.6420 -2.6420 -0.4123 -0.4123 -0.4086 -0.3958 2.1609 2.1609 3.1309 3.1442 3.1442 3.1958 4.5629 4.5629 4.7350 4.7350 5.8707 5.8707 5.9207 5.9332 5.9589 5.9589 8.7735 8.7735 8.8521 8.8642 10.0324 10.0704 10.0867 10.0867 11.0235 11.0235 12.7217 12.7217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 2937 PWs) bands (ev): -6.2124 -6.2110 -5.1043 -5.1015 -3.7250 -3.7162 -2.6206 -2.6206 -0.8403 -0.8354 0.0558 0.0628 2.0055 2.0150 2.9127 2.9715 3.6852 3.7223 4.1992 4.2081 4.6915 4.7260 5.5696 5.6114 5.9818 5.9847 6.3090 6.3441 7.9628 8.0282 8.2918 8.3075 10.9486 10.9683 11.3781 11.3928 11.5601 11.5748 13.0408 13.0993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 2933 PWs) bands (ev): -5.6257 -5.6232 -4.8768 -4.8739 -4.4473 -4.4409 -3.1126 -3.1102 -0.5704 -0.5658 -0.0698 -0.0669 0.8883 0.8883 3.1526 3.1635 3.7096 3.7556 4.1759 4.1872 5.2550 5.2797 5.5233 5.5523 6.4839 6.5051 7.0202 7.0416 8.1187 8.1928 8.7386 8.7440 11.1551 11.1575 11.5390 11.5610 11.6679 11.6684 13.0566 13.0755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 2947 PWs) bands (ev): -5.1583 -5.1583 -4.6373 -4.6301 -4.6301 -4.6301 -2.9744 -2.9744 -1.0133 -1.0133 -0.9968 -0.9953 -0.3315 -0.3315 2.1162 2.1162 5.2966 5.2966 5.2966 5.3311 5.7778 5.7778 6.5188 6.5188 6.5390 6.5601 8.0613 8.0613 8.9985 8.9985 9.0567 9.0636 10.5274 10.5274 10.8089 10.8819 10.9064 10.9064 12.9097 12.9136 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 0.9990 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.1504 ev ! total energy = -118.65503812 Ry Harris-Foulkes estimate = -118.65503813 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 20.76050725 Ry hartree contribution = 8.25025625 Ry xc contribution = -59.62023142 Ry ewald contribution = -88.04552253 Ry smearing contrib. (-TS) = -0.00004768 Ry convergence has been achieved in 10 iterations Writing output data file As4C3.save init_run : 0.84s CPU 1.17s WALL ( 1 calls) electrons : 8.75s CPU 8.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.66s WALL ( 1 calls) potinit : 0.04s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 6.86s CPU 6.94s WALL ( 10 calls) sum_band : 1.26s CPU 1.29s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.09s WALL ( 11 calls) newd : 0.32s CPU 0.34s WALL ( 11 calls) mix_rho : 0.04s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 210 calls) cegterg : 6.70s CPU 6.76s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.04s CPU 0.04s WALL ( 100 calls) addusdens : 0.12s CPU 0.12s WALL ( 10 calls) Called by *egterg: h_psi : 5.47s CPU 5.64s WALL ( 403 calls) s_psi : 0.18s CPU 0.17s WALL ( 403 calls) g_psi : 0.01s CPU 0.01s WALL ( 293 calls) cdiaghg : 1.12s CPU 1.10s WALL ( 393 calls) cegterg:over : 0.13s CPU 0.13s WALL ( 293 calls) cegterg:upda : 0.03s CPU 0.05s WALL ( 293 calls) cegterg:last : 0.02s CPU 0.02s WALL ( 100 calls) Called by h_psi: h_psi:vloc : 5.22s CPU 5.33s WALL ( 403 calls) h_psi:vnl : 0.24s CPU 0.30s WALL ( 403 calls) add_vuspsi : 0.08s CPU 0.12s WALL ( 403 calls) General routines calbec : 0.19s CPU 0.23s WALL ( 503 calls) fft : 0.16s CPU 0.20s WALL ( 325 calls) ffts : 0.03s CPU 0.02s WALL ( 84 calls) fftw : 6.05s CPU 6.03s WALL ( 50240 calls) interpolate : 0.06s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 5.26s CPU 4.42s WALL ( 50649 calls) PWSCF : 10.86s CPU 14.29s WALL This run was terminated on: 15:19: 7 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=