Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:26:38 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 143 143 38 8489 8489 1158 Max 144 144 39 8493 8493 1163 Sum 5161 5161 1369 305657 305657 41709 bravais-lattice index = 14 lattice parameter (alat) = 13.4624 a.u. unit-cell volume = 2164.0126 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 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)= 13.462408 celldm(2)= 1.000000 celldm(3)= 1.024144 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 1.024144 ) 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 0.976425 ) 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) 12 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -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 ) ( 0.5120719 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 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 ) ( 0.5120719 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 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 ) ( 0.5120719 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5120719 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5120719 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5120719 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3254751), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.3254751), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.3254751), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.3254751), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.3254751), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 305657 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.25 Mb ( 2130, 100) NL pseudopotentials 5.46 Mb ( 1065, 336) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.06 Mb ( 8493) G-vector shells 0.03 Mb ( 3812) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.00 Mb ( 2130, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 1.03 Mb ( 336, 2, 100) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 83.91568, renormalised to 84.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 4.4 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 = 4.38E-04, avg # of iterations = 3.6 total cpu time spent up to now is 34.5 secs total energy = -391.13736716 Ry Harris-Foulkes estimate = -391.32511254 Ry estimated scf accuracy < 0.35536415 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-04, avg # of iterations = 4.7 total cpu time spent up to now is 48.2 secs total energy = -391.19432989 Ry Harris-Foulkes estimate = -391.27181757 Ry estimated scf accuracy < 0.13690835 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 3.8 total cpu time spent up to now is 61.6 secs total energy = -391.22756854 Ry Harris-Foulkes estimate = -391.23770548 Ry estimated scf accuracy < 0.02066390 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-05, avg # of iterations = 4.3 total cpu time spent up to now is 74.7 secs total energy = -391.23253282 Ry Harris-Foulkes estimate = -391.23334229 Ry estimated scf accuracy < 0.00235876 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 3.4 total cpu time spent up to now is 87.3 secs total energy = -391.23287850 Ry Harris-Foulkes estimate = -391.23288015 Ry estimated scf accuracy < 0.00001700 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 3.0 total cpu time spent up to now is 103.1 secs total energy = -391.23288832 Ry Harris-Foulkes estimate = -391.23288887 Ry estimated scf accuracy < 0.00000154 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 2.0 total cpu time spent up to now is 115.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 38241 PWs) bands (ev): -41.7636 -41.7636 -41.7629 -41.7629 -41.0792 -41.0792 -41.0695 -41.0695 -41.0695 -41.0695 -41.0669 -41.0669 -40.9472 -40.9472 -40.9441 -40.9441 -40.9440 -40.9440 -40.9393 -40.9393 -40.9282 -40.9282 -40.9282 -40.9282 -40.9281 -40.9281 -40.9281 -40.9281 -40.9175 -40.9175 -40.9123 -40.9123 -40.9123 -40.9123 -40.8999 -40.8999 -5.8398 -5.8398 -5.4270 -5.4270 -5.0376 -5.0376 -5.0376 -5.0376 -5.0185 -5.0185 -5.0184 -5.0184 0.6295 0.6295 1.1366 1.1366 1.2651 1.2651 1.6302 1.6302 1.7260 1.7260 1.7731 1.7731 1.8694 1.8694 2.3635 2.3635 2.3807 2.3807 2.3845 2.3845 2.4375 2.4375 2.4876 2.4876 2.5051 2.5051 3.8563 3.8563 4.2472 4.2472 4.4124 4.4124 4.6637 4.6637 4.7121 4.7121 4.8273 4.8273 5.6222 5.6222 6.6604 6.6604 8.2572 8.2572 8.3229 8.3229 8.4294 8.4295 8.4451 8.4451 9.2239 9.2244 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9958 0.9958 0.0472 0.0472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3255 ( 38216 PWs) bands (ev): -41.7634 -41.7634 -41.7631 -41.7631 -41.0769 -41.0769 -41.0722 -41.0722 -41.0687 -41.0687 -41.0673 -41.0673 -40.9460 -40.9460 -40.9425 -40.9425 -40.9419 -40.9419 -40.9419 -40.9419 -40.9361 -40.9361 -40.9361 -40.9361 -40.9202 -40.9202 -40.9202 -40.9202 -40.9144 -40.9144 -40.9144 -40.9144 -40.9119 -40.9119 -40.9035 -40.9035 -5.7481 -5.7481 -5.5431 -5.5431 -5.0322 -5.0322 -5.0322 -5.0322 -5.0226 -5.0226 -5.0226 -5.0226 1.1800 1.1800 1.3416 1.3416 1.4162 1.4162 1.4581 1.4581 1.4612 1.4612 1.5086 1.5086 1.5360 1.5360 1.9425 1.9425 2.0582 2.0582 2.6198 2.6198 2.8694 2.8694 2.8811 2.8811 2.9031 2.9031 2.9159 2.9159 4.3414 4.3414 4.5107 4.5107 4.5581 4.5581 4.7344 4.7344 5.6715 5.6715 6.5303 6.5303 7.3648 7.3648 7.3652 7.3652 7.5536 7.5536 7.5641 7.5641 7.5658 7.5658 7.8093 7.8093 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9786 0.9786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 38190 PWs) bands (ev): -41.7636 -41.7636 -41.7629 -41.7629 -41.0779 -41.0779 -41.0707 -41.0707 -41.0692 -41.0692 -41.0672 -41.0672 -40.9472 -40.9472 -40.9452 -40.9452 -40.9450 -40.9450 -40.9382 -40.9382 -40.9303 -40.9303 -40.9290 -40.9290 -40.9271 -40.9271 -40.9261 -40.9261 -40.9186 -40.9186 -40.9114 -40.9114 -40.9100 -40.9100 -40.9013 -40.9013 -5.7417 -5.7417 -5.3482 -5.3482 -5.1963 -5.1963 -5.1308 -5.1308 -5.0167 -5.0167 -5.0075 -5.0075 0.7583 0.7583 1.0344 1.0344 1.3303 1.3303 1.5660 1.5660 1.6489 1.6489 1.7911 1.7911 1.9351 1.9351 2.2121 2.2121 2.4647 2.4647 2.5142 2.5142 2.7953 2.7953 2.9702 2.9702 3.1984 3.1984 3.4968 3.4968 3.5802 3.5802 3.8039 3.8039 4.1878 4.1878 4.5438 4.5438 5.2259 5.2259 5.9695 5.9695 6.8969 6.8969 7.8617 7.8617 8.4051 8.4051 8.4406 8.4406 8.5213 8.5213 8.5809 8.5809 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3255 ( 38191 PWs) bands (ev): -41.7634 -41.7634 -41.7631 -41.7631 -41.0759 -41.0759 -41.0716 -41.0716 -41.0697 -41.0697 -41.0679 -41.0679 -40.9458 -40.9458 -40.9431 -40.9431 -40.9427 -40.9427 -40.9417 -40.9417 -40.9371 -40.9371 -40.9365 -40.9365 -40.9196 -40.9196 -40.9190 -40.9190 -40.9136 -40.9136 -40.9129 -40.9129 -40.9125 -40.9125 -40.9047 -40.9047 -5.6538 -5.6538 -5.4582 -5.4582 -5.1528 -5.1528 -5.1006 -5.1006 -5.0638 -5.0638 -5.0385 -5.0385 1.0242 1.0242 1.2500 1.2500 1.2983 1.2983 1.3535 1.3535 1.3625 1.3625 2.0127 2.0127 2.1892 2.1892 2.3020 2.3020 2.5606 2.5606 2.5762 2.5762 2.7311 2.7311 2.7504 2.7504 3.1021 3.1021 3.1276 3.1276 3.5353 3.5353 3.7476 3.7476 4.1273 4.1273 4.3237 4.3237 5.9197 5.9197 6.5833 6.5833 7.0654 7.0654 7.1977 7.1977 7.6007 7.6007 7.7630 7.7630 7.8728 7.8728 8.1996 8.1996 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 38200 PWs) bands (ev): -41.7636 -41.7636 -41.7629 -41.7629 -41.0759 -41.0759 -41.0727 -41.0727 -41.0686 -41.0686 -41.0677 -41.0677 -40.9470 -40.9470 -40.9465 -40.9465 -40.9458 -40.9458 -40.9360 -40.9360 -40.9335 -40.9335 -40.9297 -40.9297 -40.9262 -40.9262 -40.9229 -40.9229 -40.9210 -40.9210 -40.9105 -40.9105 -40.9065 -40.9065 -40.9040 -40.9040 -5.5063 -5.5063 -5.4655 -5.4655 -5.1917 -5.1917 -5.1771 -5.1771 -5.1411 -5.1411 -5.0228 -5.0228 0.9220 0.9220 1.0988 1.0988 1.1699 1.1699 1.5356 1.5356 1.7451 1.7451 2.1398 2.1398 2.1595 2.1595 2.1617 2.1617 2.2533 2.2533 2.6170 2.6170 2.7524 2.7524 3.1091 3.1091 3.3628 3.3628 3.4436 3.4436 3.5513 3.5513 3.7096 3.7096 3.7572 3.7572 4.2094 4.2094 6.1356 6.1356 6.2630 6.2630 6.9042 6.9042 7.2095 7.2095 7.5637 7.5637 7.7923 7.7923 7.8745 7.8745 8.0450 8.0450 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3255 ( 38210 PWs) bands (ev): -41.7634 -41.7634 -41.7631 -41.7631 -41.0741 -41.0741 -41.0714 -41.0714 -41.0706 -41.0706 -41.0689 -41.0689 -40.9449 -40.9449 -40.9448 -40.9448 -40.9434 -40.9434 -40.9402 -40.9402 -40.9389 -40.9389 -40.9369 -40.9369 -40.9191 -40.9191 -40.9167 -40.9167 -40.9151 -40.9151 -40.9128 -40.9128 -40.9094 -40.9094 -40.9072 -40.9072 -5.4326 -5.4326 -5.3916 -5.3916 -5.2725 -5.2725 -5.2301 -5.2301 -5.1450 -5.1450 -5.0644 -5.0644 0.8853 0.8853 1.1531 1.1531 1.4404 1.4404 1.4703 1.4703 1.9627 1.9627 1.9803 1.9803 2.3713 2.3713 2.3905 2.3905 2.4074 2.4074 2.8543 2.8543 2.8750 2.8750 2.9106 2.9106 3.0004 3.0004 3.2904 3.2904 3.4161 3.4161 3.4812 3.4812 3.5400 3.5400 3.7112 3.7112 5.9423 5.9423 6.5046 6.5046 6.8609 6.8609 7.1787 7.1787 7.7283 7.7283 7.8072 7.8072 7.9571 7.9571 8.3446 8.3446 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 38216 PWs) bands (ev): -41.7636 -41.7636 -41.7629 -41.7629 -41.0759 -41.0759 -41.0727 -41.0727 -41.0686 -41.0686 -41.0677 -41.0677 -40.9470 -40.9470 -40.9462 -40.9462 -40.9461 -40.9461 -40.9362 -40.9362 -40.9328 -40.9328 -40.9302 -40.9302 -40.9257 -40.9257 -40.9237 -40.9237 -40.9206 -40.9206 -40.9099 -40.9099 -40.9074 -40.9074 -40.9037 -40.9037 -5.5669 -5.5669 -5.3112 -5.3112 -5.2901 -5.2901 -5.2193 -5.2193 -5.0668 -5.0668 -5.0517 -5.0517 1.0017 1.0017 1.2537 1.2537 1.2694 1.2694 1.4611 1.4611 1.5148 1.5148 1.8896 1.8896 1.9127 1.9127 2.1572 2.1572 2.6720 2.6720 2.7340 2.7340 2.8616 2.8616 2.9101 2.9101 3.0219 3.0219 3.4390 3.4390 3.5771 3.5771 3.7775 3.7775 4.0670 4.0670 4.4628 4.4628 5.8459 5.8459 6.3638 6.3638 7.0469 7.0469 7.0911 7.0911 7.4623 7.4623 7.8740 7.8740 7.9738 7.9738 8.1564 8.1565 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3255 ( 38185 PWs) bands (ev): -41.7634 -41.7634 -41.7631 -41.7631 -41.0741 -41.0741 -41.0714 -41.0714 -41.0705 -41.0705 -41.0689 -41.0689 -40.9452 -40.9452 -40.9441 -40.9441 -40.9438 -40.9438 -40.9404 -40.9404 -40.9384 -40.9384 -40.9373 -40.9373 -40.9187 -40.9187 -40.9174 -40.9174 -40.9148 -40.9148 -40.9123 -40.9123 -40.9102 -40.9102 -40.9068 -40.9068 -5.4880 -5.4880 -5.3152 -5.3152 -5.2536 -5.2536 -5.2341 -5.2341 -5.1320 -5.1320 -5.1151 -5.1151 1.1744 1.1744 1.1869 1.1869 1.4128 1.4128 1.4693 1.4693 1.4797 1.4797 2.1354 2.1354 2.1679 2.1679 2.1987 2.1987 2.4619 2.4619 2.8446 2.8446 2.8704 2.8704 3.0242 3.0242 3.0955 3.0955 3.1588 3.1588 3.4700 3.4700 3.5317 3.5317 3.6434 3.6434 4.1014 4.1014 5.9766 5.9766 6.3378 6.3378 6.7907 6.7907 6.9811 6.9811 7.2817 7.2817 7.9630 7.9630 8.1414 8.1414 8.2006 8.2006 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3255 ( 38191 PWs) bands (ev): -41.7634 -41.7634 -41.7631 -41.7631 -41.0759 -41.0759 -41.0716 -41.0716 -41.0697 -41.0697 -41.0679 -41.0679 -40.9458 -40.9458 -40.9431 -40.9431 -40.9427 -40.9427 -40.9417 -40.9417 -40.9371 -40.9371 -40.9365 -40.9365 -40.9196 -40.9196 -40.9190 -40.9190 -40.9136 -40.9136 -40.9129 -40.9129 -40.9125 -40.9125 -40.9047 -40.9047 -5.6537 -5.6537 -5.4583 -5.4583 -5.1535 -5.1535 -5.1003 -5.1003 -5.0630 -5.0630 -5.0389 -5.0389 1.0265 1.0265 1.2631 1.2631 1.2729 1.2729 1.3528 1.3528 1.3633 1.3633 2.0851 2.0851 2.1426 2.1426 2.3221 2.3221 2.4428 2.4428 2.6155 2.6155 2.7110 2.7110 2.8431 2.8431 3.0692 3.0692 3.1276 3.1276 3.5965 3.5965 3.6858 3.6858 4.1223 4.1223 4.3302 4.3302 5.8668 5.8668 6.7572 6.7572 6.9155 6.9155 7.2942 7.2942 7.5011 7.5011 7.6629 7.6629 7.9292 7.9292 8.4962 8.4963 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7864 ev ! total energy = -391.23288857 Ry Harris-Foulkes estimate = -391.23288857 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -133.03640770 Ry hartree contribution = 70.19525381 Ry xc contribution = -136.06209971 Ry ewald contribution = -192.32961722 Ry smearing contrib. (-TS) = -0.00001775 Ry convergence has been achieved in 7 iterations Writing output data file Li3As.save init_run : 13.60s CPU 9.34s WALL ( 1 calls) electrons : 154.23s CPU 105.04s WALL ( 1 calls) Called by init_run: wfcinit : 11.96s CPU 8.35s WALL ( 1 calls) potinit : 0.41s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 117.25s CPU 85.73s WALL ( 8 calls) sum_band : 35.32s CPU 18.33s WALL ( 8 calls) v_of_rho : 0.32s CPU 0.17s WALL ( 8 calls) v_h : 0.03s CPU 0.01s WALL ( 8 calls) v_xc : 0.29s CPU 0.16s WALL ( 8 calls) newd : 0.98s CPU 0.59s WALL ( 8 calls) mix_rho : 0.36s CPU 0.21s WALL ( 8 calls) Called by c_bands: init_us_2 : 1.16s CPU 0.61s WALL ( 153 calls) cegterg : 110.18s CPU 81.98s WALL ( 72 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.29s WALL ( 72 calls) addusdens : 0.95s CPU 0.66s WALL ( 8 calls) Called by *egterg: h_psi : 94.24s CPU 64.39s WALL ( 334 calls) s_psi : 4.63s CPU 4.63s WALL ( 334 calls) g_psi : 0.18s CPU 0.20s WALL ( 253 calls) cdiaghg : 5.43s CPU 5.42s WALL ( 316 calls) cegterg:over : 4.46s CPU 4.46s WALL ( 253 calls) cegterg:upda : 4.56s CPU 4.58s WALL ( 253 calls) cegterg:last : 1.42s CPU 1.43s WALL ( 72 calls) cdiaghg:chol : 0.34s CPU 0.32s WALL ( 316 calls) cdiaghg:inve : 0.26s CPU 0.24s WALL ( 316 calls) cdiaghg:para : 0.38s CPU 0.41s WALL ( 632 calls) Called by h_psi: h_psi:vloc : 83.95s CPU 54.32s WALL ( 334 calls) h_psi:vnl : 9.48s CPU 9.49s WALL ( 334 calls) add_vuspsi : 4.61s CPU 4.58s WALL ( 334 calls) General routines calbec : 9.81s CPU 7.42s WALL ( 406 calls) fft : 0.66s CPU 0.34s WALL ( 154 calls) fftw : 105.68s CPU 64.52s WALL ( 97516 calls) Parallel routines fft_scatter : 24.65s CPU 17.88s WALL ( 97670 calls) PWSCF : 2m53.29s CPU 2m 4.94s WALL This run was terminated on: 20:28:43 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=