Program PWSCF v.5.0.2 starts on 5Feb2014 at 11:54:19 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 12 processors R & G space division: proc/nbgrp/npool/nimage = 12 Waiting for input... Reading input from standard input Warning: card &CELL ignored Warning: card PRESS_CONV_THR = 0.1 ignored Warning: card / ignored Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Li.LDA-PW-paw.UPF: wavefunction(s) Xn Xn renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Info: using nr1, nr2, nr3 values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 131 131 36 17663 17663 2580 Max 132 132 37 17673 17673 2595 Sum 1577 1577 439 211995 211995 31011 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine sym_rho_init_shell (2): lone vector %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... bravais-lattice index = 0 lattice parameter (alat) = 1.8897 a.u. unit-cell volume = 2198.4016 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW NOGX NOGC ( 1 4 0 0 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 1.889726 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 4.500288 0.000000 0.000000 ) a(2) = ( -2.250144 3.897364 0.000000 ) a(3) = ( 0.000000 0.000000 18.573728 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.222208 0.128292 0.000000 ) b(2) = ( 0.000000 0.256584 0.000000 ) b(3) = ( 0.000000 0.000000 0.053839 ) PseudoPot. # 1 for Si read from file: /home/grubert/software/Espresso/espresso-4.3/pseudo/Si.LDA-PW-paw.UPF MD5 check sum: 94e96ee5cc4ef03f0fd5fd715355f686 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using ATOMPAW code Shape of augmentation charge: BESSEL Using radial grid of 2342 points, 2 beta functions with: l(1) = 0 l(2) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /home/grubert/software/Espresso/espresso-4.3/pseudo/Li.LDA-PW-paw.UPF MD5 check sum: ab4a6a116629a261c01e5b65ececf0ad Pseudo is Projector augmented-wave + core cor, Zval = 3.0 Generated using ATOMPAW code Shape of augmentation charge: BESSEL Using radial grid of 2342 points, 3 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) Li 3.00 6.91400 Li( 1.00) 12 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 1.2546057 ) 2 Li tau( 2) = ( 0.0000000 0.0000000 6.7742421 ) 3 Li tau( 3) = ( 0.0000000 0.0000000 3.9267076 ) 4 Si tau( 4) = ( 0.0000000 0.0000000 17.3191228 ) 5 Si tau( 5) = ( 2.2501419 1.2991201 7.3078842 ) 6 Si tau( 6) = ( 2.2501464 1.2991201 4.8804730 ) 7 Si tau( 7) = ( -0.0000000 2.5982401 13.6932554 ) 8 Si tau( 8) = ( -0.0000000 2.5982401 11.2658443 ) 9 Li tau( 9) = ( 0.0000000 0.0000000 11.7994863 ) 10 Li tau( 10) = ( 2.2501419 1.2991201 12.7098542 ) 11 Li tau( 11) = ( 2.2501419 1.2991201 18.2218046 ) 12 Li tau( 12) = ( -0.0000023 2.5982440 0.3519239 ) 13 Li tau( 13) = ( -0.0000023 2.5982440 5.8638742 ) 14 Li tau( 14) = ( 0.0000000 0.0000000 14.6470208 ) 15 Li tau( 15) = ( 2.2501419 1.2991201 9.9936849 ) 16 Li tau( 16) = ( 2.2501464 1.2991201 2.2668513 ) 17 Li tau( 17) = ( -0.0000000 2.5982401 16.3068771 ) 18 Li tau( 18) = ( -0.0000000 2.5982401 8.5800435 ) 19 Li tau( 19) = ( 2.2501419 1.2991201 15.5126702 ) 20 Li tau( 20) = ( -0.0000023 2.5982440 3.0610582 ) number of k points= 111 Methfessel-Paxton smearing, width (Ry)= 0.0010 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 211995 G-vectors FFT dimensions: ( 48, 48, 200) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 2243, 40) NL pseudopotentials 3.22 Mb ( 2243, 94) Each V/rho on FFT grid 0.60 Mb ( 39168) Each G-vector array 0.13 Mb ( 17669) G-vector shells 0.05 Mb ( 6433) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.48 Mb ( 2243, 160) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.06 Mb ( 94, 40) Arrays for rho mixing 4.78 Mb ( 39168, 8)