Program PWSCF v.5.4.0 starts on 20Mar2017 at 17:17:13 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 29 8 1372 1025 152 Max 37 30 9 1378 1046 159 Sum 2593 2145 601 98985 74509 11123 bravais-lattice index = 14 lattice parameter (alat) = 12.0942 a.u. unit-cell volume = 1769.0350 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.094246 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) As 5.00 74.92160 As( 1.00) 24 Sym. Ops. (no inversion) found (12 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 ) ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(14) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group O (432) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' -3C2 -6C2' G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 98985 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 74509 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 268, 40) NL pseudopotentials 0.16 Mb ( 134, 80) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1374) G-vector shells 0.00 Mb ( 412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 268, 160) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.10 Mb ( 80, 2, 40) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 31.99898, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 8.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.5 secs total energy = -94.73596615 Ry Harris-Foulkes estimate = -94.91890748 Ry estimated scf accuracy < 0.37462836 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.0 total cpu time spent up to now is 6.8 secs total energy = -94.78200260 Ry Harris-Foulkes estimate = -94.80009494 Ry estimated scf accuracy < 0.03257542 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 9.3 secs total energy = -94.79126306 Ry Harris-Foulkes estimate = -94.79432021 Ry estimated scf accuracy < 0.00721201 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 2.0 total cpu time spent up to now is 11.4 secs total energy = -94.79233675 Ry Harris-Foulkes estimate = -94.79233308 Ry estimated scf accuracy < 0.00009049 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 4.4 total cpu time spent up to now is 15.1 secs total energy = -94.79239026 Ry Harris-Foulkes estimate = -94.79240383 Ry estimated scf accuracy < 0.00002971 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-08, avg # of iterations = 2.2 total cpu time spent up to now is 17.4 secs total energy = -94.79239570 Ry Harris-Foulkes estimate = -94.79239577 Ry estimated scf accuracy < 0.00000021 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 4.5 total cpu time spent up to now is 20.9 secs total energy = -94.79239584 Ry Harris-Foulkes estimate = -94.79239590 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-10, avg # of iterations = 2.3 total cpu time spent up to now is 23.3 secs total energy = -94.79239587 Ry Harris-Foulkes estimate = -94.79239587 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-11, avg # of iterations = 2.1 total cpu time spent up to now is 25.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9315 PWs) bands (ev): -11.0399 -11.0399 -9.8727 -9.8727 -9.8723 -9.8723 -9.8723 -9.8723 -7.7880 -7.7880 -7.7880 -7.7880 -6.1813 -6.1813 -6.1667 -6.1667 -6.1667 -6.1667 -4.7306 -4.7306 -1.3733 -1.3733 -0.3716 -0.3716 -0.3716 -0.3716 -0.3479 -0.3479 0.2488 0.2488 0.2488 0.2488 0.3735 0.3735 0.5654 0.5654 0.5654 0.5654 1.0433 1.0433 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 0.5335 0.5335 0.5335 0.5335 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 9306 PWs) bands (ev): -10.9176 -10.9176 -10.1269 -10.1265 -10.0643 -10.0640 -9.6229 -9.6228 -7.7073 -7.7023 -7.6088 -7.5991 -6.7669 -6.7615 -6.1397 -6.1309 -5.5882 -5.5787 -5.0648 -5.0629 -1.2339 -1.2037 -0.6799 -0.5294 -0.5261 -0.5195 -0.3994 -0.3543 0.1137 0.1661 0.2232 0.2234 0.3497 0.3762 0.4194 0.4204 0.8011 0.8162 0.8830 0.9781 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 0.9980 0.8822 0.8805 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 9322 PWs) bands (ev): -10.5773 -10.5773 -10.5771 -10.5771 -10.1326 -10.1326 -9.4902 -9.4902 -7.5491 -7.5491 -7.5387 -7.5387 -7.0281 -7.0281 -5.7349 -5.7349 -5.7267 -5.7267 -5.3260 -5.3260 -0.9501 -0.9501 -0.8358 -0.8358 -0.7281 -0.7281 -0.3578 -0.3578 0.0396 0.0396 0.0812 0.0812 0.2352 0.2352 0.3248 0.3248 0.8655 0.8655 1.7318 1.7318 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 0.7563 0.7563 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 9314 PWs) bands (ev): -10.8090 -10.8090 -10.2733 -10.2731 -9.9823 -9.9822 -9.7521 -9.7519 -7.5671 -7.5659 -7.4256 -7.4192 -6.9616 -6.9536 -6.2995 -6.2971 -5.5650 -5.5648 -5.0009 -4.9997 -1.2047 -1.1281 -0.8384 -0.7085 -0.5475 -0.5308 -0.4003 -0.3795 -0.0649 -0.0592 0.2019 0.2190 0.4172 0.4268 0.5281 0.5911 0.8554 0.9337 1.0440 1.1129 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 0.9729 0.9105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 9308 PWs) bands (ev): -10.5776 -10.5776 -10.4668 -10.4665 -10.1067 -10.1064 -9.7254 -9.7252 -7.4463 -7.4430 -7.2254 -7.2208 -7.1686 -7.1654 -6.1839 -6.1740 -5.9745 -5.9665 -4.7942 -4.7926 -1.1517 -1.0779 -0.8625 -0.8286 -0.7077 -0.6863 -0.4325 -0.3196 -0.2081 -0.1230 0.1885 0.2407 0.2735 0.2840 0.5577 0.6968 0.9994 1.0708 1.6311 1.6609 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 0.9897 0.6743 0.1571 0.0793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 9300 PWs) bands (ev): -10.5781 -10.5781 -10.2152 -10.2152 -10.0795 -10.0795 -10.0791 -10.0791 -7.3092 -7.3092 -7.2972 -7.2972 -6.6628 -6.6628 -6.4751 -6.4751 -6.4670 -6.4670 -4.4468 -4.4468 -1.2088 -1.2088 -0.8577 -0.8577 -0.7608 -0.7608 -0.3767 -0.3767 -0.3249 -0.3249 0.2474 0.2474 0.4169 0.4169 0.8385 0.8385 1.3260 1.3260 1.5897 1.5897 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 0.5579 0.5579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 9309 PWs) bands (ev): -10.7130 -10.7129 -10.3466 -10.3465 -9.9516 -9.9514 -9.8308 -9.8305 -7.6402 -7.6350 -7.2161 -7.2097 -6.9396 -6.9341 -6.6367 -6.6297 -5.3021 -5.2984 -5.0917 -5.0882 -1.1622 -1.0793 -0.9245 -0.8962 -0.5167 -0.4829 -0.3450 -0.3231 0.0963 0.1026 0.1260 0.2229 0.3147 0.3404 0.3790 0.4975 0.8695 0.9954 1.3071 1.3388 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 0.9999 0.8843 0.0089 0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 9358 PWs) bands (ev): -10.5036 -10.5034 -10.4812 -10.4812 -10.1115 -10.1114 -9.7612 -9.7612 -7.5920 -7.5877 -7.2974 -7.2920 -6.9527 -6.9518 -6.5664 -6.5658 -5.5583 -5.5569 -4.8495 -4.8494 -1.1570 -1.0718 -0.9638 -0.9152 -0.5648 -0.5169 -0.2615 -0.2190 -0.1365 -0.1124 0.1591 0.1609 0.2720 0.3192 0.6135 0.6667 1.1005 1.1034 1.6390 1.6864 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 0.9988 0.9986 0.1716 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 9332 PWs) bands (ev): -10.5165 -10.5164 -10.2994 -10.2990 -10.2547 -10.2544 -9.7677 -9.7676 -7.5300 -7.5202 -7.4174 -7.4125 -7.2316 -7.2268 -6.1927 -6.1839 -5.7402 -5.7319 -4.7398 -4.7382 -1.2458 -1.2071 -0.7743 -0.7364 -0.4880 -0.4776 -0.4074 -0.3787 -0.0162 0.1165 0.1227 0.2148 0.2615 0.3567 0.8948 0.9207 0.9974 1.0167 1.3984 1.5520 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 0.9999 0.9999 0.9328 0.3095 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 9328 PWs) bands (ev): -10.3750 -10.3750 -10.3748 -10.3748 -10.3748 -10.3748 -9.5817 -9.5817 -7.5932 -7.5932 -7.5809 -7.5809 -7.5809 -7.5809 -5.4251 -5.4251 -5.4162 -5.4162 -5.4162 -5.4162 -1.4080 -1.4080 -0.2273 -0.2273 -0.2273 -0.2273 0.1391 0.1391 0.1391 0.1391 0.1814 0.1814 0.2429 0.2429 0.3843 0.3843 0.3843 0.3843 1.4443 1.4443 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 0.9997 0.9997 0.9997 0.9997 0.9939 0.9939 0.6381 0.6381 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 the Fermi energy is 0.2506 ev ! total energy = -94.79239587 Ry Harris-Foulkes estimate = -94.79239587 Ry estimated scf accuracy < 2.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -6.64310052 Ry hartree contribution = 11.01704533 Ry xc contribution = -52.96789903 Ry ewald contribution = -46.19761362 Ry smearing contrib. (-TS) = -0.00082803 Ry convergence has been achieved in 9 iterations Writing output data file AsH3.save init_run : 2.74s CPU 1.47s WALL ( 1 calls) electrons : 44.36s CPU 23.67s WALL ( 1 calls) Called by init_run: wfcinit : 2.17s CPU 1.12s WALL ( 1 calls) potinit : 0.20s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 38.52s CPU 20.55s WALL ( 9 calls) sum_band : 5.36s CPU 2.84s WALL ( 9 calls) v_of_rho : 0.18s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.16s CPU 0.09s WALL ( 10 calls) newd : 0.14s CPU 0.07s WALL ( 10 calls) mix_rho : 0.09s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.02s WALL ( 190 calls) cegterg : 38.27s CPU 20.43s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.09s CPU 0.05s WALL ( 90 calls) addusdens : 0.08s CPU 0.04s WALL ( 9 calls) Called by *egterg: h_psi : 26.57s CPU 14.13s WALL ( 335 calls) s_psi : 0.27s CPU 0.14s WALL ( 335 calls) g_psi : 0.01s CPU 0.01s WALL ( 235 calls) cdiaghg : 10.56s CPU 5.66s WALL ( 325 calls) cegterg:over : 1.13s CPU 0.60s WALL ( 235 calls) cegterg:upda : 0.79s CPU 0.40s WALL ( 235 calls) cegterg:last : 0.23s CPU 0.13s WALL ( 90 calls) cdiaghg:chol : 0.40s CPU 0.20s WALL ( 325 calls) cdiaghg:inve : 0.12s CPU 0.06s WALL ( 325 calls) cdiaghg:para : 0.80s CPU 0.43s WALL ( 650 calls) Called by h_psi: h_psi:vloc : 25.64s CPU 13.65s WALL ( 335 calls) h_psi:vnl : 0.91s CPU 0.47s WALL ( 335 calls) add_vuspsi : 0.39s CPU 0.18s WALL ( 335 calls) General routines calbec : 0.69s CPU 0.37s WALL ( 425 calls) fft : 0.44s CPU 0.23s WALL ( 294 calls) ffts : 0.12s CPU 0.06s WALL ( 76 calls) fftw : 29.79s CPU 15.87s WALL ( 47560 calls) interpolate : 0.22s CPU 0.11s WALL ( 76 calls) Parallel routines fft_scatter : 22.11s CPU 11.89s WALL ( 47930 calls) PWSCF : 49.48s CPU 28.09s WALL This run was terminated on: 17:17:42 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=