Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 9:29 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 54 15 3448 3448 497 Max 55 55 16 3459 3459 505 Sum 1945 1945 547 124247 124247 17997 bravais-lattice index = 14 lattice parameter (alat) = 8.2902 a.u. unit-cell volume = 878.4427 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.290228 celldm(2)= 1.000000 celldm(3)= 1.780260 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 1.780260 ) 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 0.561716 ) PseudoPot. # 1 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 PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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) Li 3.00 6.94100 Li( 1.00) 24 Sym. Ops., with 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 ) 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 ) ( -0.8901299 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8901299 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8901299 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8901299 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 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 ) ( 0.8901299 ) isym = 10 180 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 ) ( 0.8901299 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8901299 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8901299 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8901299 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8901299 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8901299 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8901299 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1872386), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1872386), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1872386), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1872386), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1872386), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1872386), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1872386), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 124247 G-vectors FFT dimensions: ( 54, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 886, 36) NL pseudopotentials 0.76 Mb ( 443, 112) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3452) G-vector shells 0.01 Mb ( 1681) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.95 Mb ( 886, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.12 Mb ( 112, 2, 36) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 27.97189, renormalised to 28.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 21.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.42E-04, avg # of iterations = 2.4 total cpu time spent up to now is 6.4 secs total energy = -130.44905802 Ry Harris-Foulkes estimate = -130.52137882 Ry estimated scf accuracy < 0.14423821 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-04, avg # of iterations = 2.7 total cpu time spent up to now is 8.6 secs total energy = -130.47505935 Ry Harris-Foulkes estimate = -130.49277339 Ry estimated scf accuracy < 0.03152032 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 2.4 total cpu time spent up to now is 10.7 secs total energy = -130.48267068 Ry Harris-Foulkes estimate = -130.48282593 Ry estimated scf accuracy < 0.00135800 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.85E-06, avg # of iterations = 5.9 total cpu time spent up to now is 13.3 secs total energy = -130.48280430 Ry Harris-Foulkes estimate = -130.48280080 Ry estimated scf accuracy < 0.00002519 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-08, avg # of iterations = 3.1 total cpu time spent up to now is 15.7 secs total energy = -130.48281182 Ry Harris-Foulkes estimate = -130.48281207 Ry estimated scf accuracy < 0.00000093 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 2.4 total cpu time spent up to now is 17.9 secs total energy = -130.48281203 Ry Harris-Foulkes estimate = -130.48281208 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-10, avg # of iterations = 2.0 total cpu time spent up to now is 20.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15569 PWs) bands (ev): -42.7271 -42.7271 -42.7133 -42.7133 -42.6883 -42.6883 -42.6747 -42.6747 -42.4221 -42.4221 -42.4220 -42.4220 -6.7580 -6.7580 -6.4342 -6.4342 -0.1704 -0.1704 2.5433 2.5433 2.6686 2.6686 2.7026 2.7026 2.9928 2.9928 3.1182 3.1182 4.8322 4.8322 6.5394 6.5395 6.6225 6.6225 6.6503 6.6520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1872 ( 15522 PWs) bands (ev): -42.7244 -42.7244 -42.7178 -42.7178 -42.6838 -42.6838 -42.6773 -42.6773 -42.4221 -42.4221 -42.4220 -42.4220 -6.6840 -6.6840 -6.5228 -6.5228 0.3039 0.3039 1.5562 1.5562 2.6410 2.6410 2.8041 2.8041 2.8450 2.8450 3.0131 3.0131 5.8602 5.8602 6.4245 6.4245 6.5876 6.5876 6.5881 6.5881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 15521 PWs) bands (ev): -42.7261 -42.7261 -42.7138 -42.7138 -42.6875 -42.6875 -42.6754 -42.6754 -42.4223 -42.4223 -42.4221 -42.4221 -6.6679 -6.6679 -6.3747 -6.3747 0.0291 0.0291 1.6403 1.6403 2.0576 2.0576 2.1897 2.1897 2.6400 2.6400 2.8241 2.8241 5.2612 5.2612 6.4391 6.4391 6.8241 6.8241 7.1811 7.1811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1872 ( 15522 PWs) bands (ev): -42.7236 -42.7236 -42.7177 -42.7177 -42.6836 -42.6836 -42.6778 -42.6778 -42.4222 -42.4222 -42.4222 -42.4222 -6.6003 -6.6003 -6.4541 -6.4541 0.4491 0.4491 1.4434 1.4434 1.8640 1.8640 2.1785 2.1785 2.3077 2.3077 2.6150 2.6150 5.8303 5.8303 6.3087 6.3087 7.0185 7.0185 7.2247 7.2248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 15517 PWs) bands (ev): -42.7234 -42.7234 -42.7154 -42.7154 -42.6853 -42.6853 -42.6774 -42.6774 -42.4227 -42.4227 -42.4225 -42.4225 -6.4574 -6.4574 -6.2591 -6.2591 0.3942 0.3942 0.6038 0.6038 0.9628 0.9628 1.5560 1.5560 2.2680 2.2680 2.3873 2.3873 5.4677 5.4677 5.6805 5.6805 6.6543 6.6543 7.1922 7.1922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1872 ( 15495 PWs) bands (ev): -42.7217 -42.7217 -42.7178 -42.7178 -42.6830 -42.6830 -42.6791 -42.6791 -42.4226 -42.4226 -42.4225 -42.4225 -6.4101 -6.4101 -6.3111 -6.3111 0.3700 0.3700 0.6031 0.6031 1.2380 1.2380 1.7149 1.7149 2.0010 2.0010 2.1272 2.1272 5.1416 5.1416 5.6005 5.6005 7.0706 7.0706 7.4887 7.4887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 15490 PWs) bands (ev): -42.7214 -42.7214 -42.7169 -42.7169 -42.6836 -42.6836 -42.6791 -42.6791 -42.4229 -42.4229 -42.4226 -42.4226 -6.3179 -6.3179 -6.2194 -6.2194 -0.0875 -0.0875 0.5009 0.5009 1.2460 1.2460 1.3621 1.3621 1.7142 1.7142 2.1390 2.1390 5.2084 5.2084 5.5383 5.5383 6.7182 6.7182 7.0386 7.0386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1872 ( 15526 PWs) bands (ev): -42.7204 -42.7204 -42.7181 -42.7181 -42.6824 -42.6824 -42.6801 -42.6801 -42.4228 -42.4228 -42.4227 -42.4227 -6.2934 -6.2934 -6.2441 -6.2441 -0.0473 -0.0473 0.2143 0.2143 1.4678 1.4678 1.6241 1.6241 1.8439 1.8439 1.9699 1.9699 4.7694 4.7694 5.1661 5.1661 7.0440 7.0440 7.3820 7.3820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 15517 PWs) bands (ev): -42.7242 -42.7242 -42.7149 -42.7149 -42.6860 -42.6860 -42.6769 -42.6769 -42.4226 -42.4226 -42.4224 -42.4224 -6.5160 -6.5160 -6.2859 -6.2859 0.4144 0.4144 0.9427 0.9427 0.9694 0.9694 1.6709 1.6709 2.2262 2.2262 2.5108 2.5108 5.7245 5.7245 5.8057 5.8057 7.0168 7.0168 7.2477 7.2477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1872 ( 15509 PWs) bands (ev): -42.7222 -42.7222 -42.7177 -42.7177 -42.6832 -42.6832 -42.6788 -42.6788 -42.4225 -42.4225 -42.4224 -42.4224 -6.4617 -6.4617 -6.3469 -6.3469 0.5810 0.5810 0.8645 0.8645 1.2739 1.2739 1.6848 1.6848 1.9506 1.9506 2.0805 2.0805 5.8929 5.8929 6.0808 6.0808 6.9489 6.9489 7.1500 7.1500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 15494 PWs) bands (ev): -42.7214 -42.7214 -42.7168 -42.7168 -42.6836 -42.6836 -42.6791 -42.6791 -42.4229 -42.4229 -42.4226 -42.4226 -6.3251 -6.3251 -6.2125 -6.2125 0.1331 0.1331 0.5568 0.5568 0.9917 0.9917 1.1358 1.1358 1.8162 1.8162 2.0437 2.0437 4.6108 4.6108 6.3677 6.3677 7.3646 7.3646 7.7977 7.7977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1872 ( 15511 PWs) bands (ev): -42.7204 -42.7204 -42.7181 -42.7181 -42.6824 -42.6824 -42.6801 -42.6801 -42.4228 -42.4228 -42.4227 -42.4227 -6.2973 -6.2973 -6.2410 -6.2410 0.1613 0.1613 0.3531 0.3531 1.0908 1.0908 1.4607 1.4607 1.5893 1.5893 2.0323 2.0323 5.0500 5.0500 5.8392 5.8392 6.9611 6.9611 7.7217 7.7217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 15456 PWs) bands (ev): -42.7190 -42.7190 -42.7190 -42.7190 -42.6813 -42.6813 -42.6813 -42.6813 -42.4230 -42.4230 -42.4227 -42.4227 -6.2219 -6.2219 -6.2218 -6.2218 0.2585 0.2585 0.3960 0.3960 0.4955 0.4955 1.4616 1.4616 1.7033 1.7033 1.7154 1.7154 3.8914 3.8914 7.8598 7.8598 7.8610 7.8610 8.4088 8.4088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1872 ( 15495 PWs) bands (ev): -42.7190 -42.7190 -42.7190 -42.7190 -42.6813 -42.6813 -42.6813 -42.6813 -42.4229 -42.4229 -42.4228 -42.4228 -6.2213 -6.2213 -6.2213 -6.2213 0.3077 0.3077 0.3948 0.3948 0.4656 0.4656 1.0263 1.0263 1.8963 1.8963 1.9075 1.9075 4.7904 4.7904 6.6453 6.6453 6.8531 6.8531 6.8539 6.8539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4370 ev ! total energy = -130.48281205 Ry Harris-Foulkes estimate = -130.48281205 Ry estimated scf accuracy < 8.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -51.87906652 Ry hartree contribution = 25.59433346 Ry xc contribution = -45.04109710 Ry ewald contribution = -59.15698189 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Li3As.save init_run : 1.45s CPU 1.57s WALL ( 1 calls) electrons : 17.50s CPU 17.75s WALL ( 1 calls) Called by init_run: wfcinit : 1.30s CPU 1.32s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 14.87s CPU 15.06s WALL ( 8 calls) sum_band : 2.42s CPU 2.45s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.05s CPU 0.04s WALL ( 8 calls) newd : 0.12s CPU 0.13s WALL ( 8 calls) mix_rho : 0.03s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 238 calls) cegterg : 14.18s CPU 14.27s WALL ( 112 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.07s WALL ( 112 calls) addusdens : 0.13s CPU 0.13s WALL ( 8 calls) Called by *egterg: h_psi : 11.63s CPU 11.68s WALL ( 463 calls) s_psi : 0.36s CPU 0.37s WALL ( 463 calls) g_psi : 0.03s CPU 0.03s WALL ( 337 calls) cdiaghg : 1.47s CPU 1.52s WALL ( 435 calls) cegterg:over : 0.48s CPU 0.46s WALL ( 337 calls) cegterg:upda : 0.52s CPU 0.53s WALL ( 337 calls) cegterg:last : 0.17s CPU 0.15s WALL ( 112 calls) cdiaghg:chol : 0.08s CPU 0.10s WALL ( 435 calls) cdiaghg:inve : 0.03s CPU 0.04s WALL ( 435 calls) cdiaghg:para : 0.11s CPU 0.10s WALL ( 870 calls) Called by h_psi: h_psi:vloc : 10.63s CPU 10.67s WALL ( 463 calls) h_psi:vnl : 0.92s CPU 0.94s WALL ( 463 calls) add_vuspsi : 0.45s CPU 0.41s WALL ( 463 calls) General routines calbec : 0.62s CPU 0.69s WALL ( 575 calls) fft : 0.05s CPU 0.06s WALL ( 154 calls) fftw : 11.88s CPU 11.94s WALL ( 53424 calls) Parallel routines fft_scatter : 3.57s CPU 3.59s WALL ( 53578 calls) PWSCF : 20.72s CPU 21.82s WALL This run was terminated on: 13: 9:51 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=