Hi, I try to compute phonon dispersion and DOS. ph.x seems to work fine.
When I continue with the q2r routine with the following input: &input fildyn='BaFe2As2_20K.dyn', zasr='simple', flfrc ='BaFe2As2_20K101010.fc' / q2r < q2r.in > q2r.out I receive the following q2r.out-file: Program Q2R v.5.1 starts on 13Aug2015 at 19:14: 5 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 1 processors reading grid info from file BaFe2As2_20K.dyn0 reading force constants from file BaFe2As2_20K.dyn1 Dielectric Tensor not found nqs= 1 q= 0.00000000 0.00000000 0.00000000 reading force constants from file BaFe2As2_20K.dyn2 nqs= 2 q= -0.25000000 0.24820112 0.10764911 q= 0.25000000 -0.24820112 -0.10764911 reading force constants from file BaFe2As2_20K.dyn3 nqs= 1 q= 0.50000000 -0.49640224 -0.21529822 reading force constants from file BaFe2As2_20K.dyn4 nqs= 2 q= 0.25000000 0.24820112 -0.10764911 q= -0.25000000 -0.24820112 0.10764911 reading force constants from file BaFe2As2_20K.dyn5 nqs= 2 q= 0.00000000 0.49640224 0.00000000 q= 0.00000000 -0.49640224 0.00000000 reading force constants from file BaFe2As2_20K.dyn6 nqs= 2 q= 0.75000000 -0.24820112 -0.32294733 q= -0.75000000 0.24820112 0.32294733 reading force constants from file BaFe2As2_20K.dyn7 nqs= 2 q= 0.50000000 0.00000000 -0.21529822 q= -0.50000000 0.00000000 0.21529822 reading force constants from file BaFe2As2_20K.dyn8 nqs= 1 q= -0.50000000 -0.49640224 0.21529822 reading force constants from file BaFe2As2_20K.dyn9 nqs= 2 q= -0.75000000 -0.24820112 0.32294733 q= 0.75000000 0.24820112 -0.32294733 reading force constants from file BaFe2As2_20K.dyn10 nqs= 1 q= 0.00000000 -0.99280447 0.00000000 reading force constants from file BaFe2As2_20K.dyn11 nqs= 2 q= 0.25000000 -0.24820112 0.10764911 q= -0.25000000 0.24820112 -0.10764911 reading force constants from file BaFe2As2_20K.dyn12 nqs= 2 q= 0.00000000 0.00000000 0.21529822 q= 0.00000000 0.00000000 -0.21529822 reading force constants from file BaFe2As2_20K.dyn13 nqs= 2 q= 0.75000000 -0.74460336 -0.10764911 q= -0.75000000 0.74460336 0.10764911 reading force constants from file BaFe2As2_20K.dyn14 nqs= 2 q= 0.50000000 -0.49640224 0.00000000 q= -0.50000000 0.49640224 0.00000000 reading force constants from file BaFe2As2_20K.dyn15 nqs= 2 q= 0.50000000 0.00000000 0.00000000 q= -0.50000000 0.00000000 0.00000000 reading force constants from file BaFe2As2_20K.dyn16 nqs= 2 q= 0.25000000 0.24820112 0.10764911 q= -0.25000000 -0.24820112 -0.10764911 reading force constants from file BaFe2As2_20K.dyn17 nqs= 2 q= 1.00000000 -0.49640224 -0.21529822 q= -1.00000000 0.49640224 0.21529822 reading force constants from file BaFe2As2_20K.dyn18 nqs= 2 q= 0.75000000 -0.24820112 -0.10764911 q= -0.75000000 0.24820112 0.10764911 reading force constants from file BaFe2As2_20K.dyn19 nqs= 2 q= -0.25000000 -0.74460336 0.32294733 q= 0.25000000 0.74460336 -0.32294733 reading force constants from file BaFe2As2_20K.dyn20 nqs= 2 q= -0.50000000 -0.49640224 0.43059643 q= 0.50000000 0.49640224 -0.43059643 reading force constants from file BaFe2As2_20K.dyn21 nqs= 2 q= 0.25000000 -1.24100559 0.10764911 q= -0.25000000 1.24100559 -0.10764911 reading force constants from file BaFe2As2_20K.dyn22 nqs= 2 q= 0.00000000 -0.99280447 0.21529822 q= 0.00000000 0.99280447 -0.21529822 reading force constants from file BaFe2As2_20K.dyn23 nqs= 2 q= 0.00000000 -0.49640224 0.21529822 q= 0.00000000 0.49640224 -0.21529822 reading force constants from file BaFe2As2_20K.dyn24 nqs= 2 q= -0.25000000 -0.24820112 0.32294733 q= 0.25000000 0.24820112 -0.32294733 reading force constants from file BaFe2As2_20K.dyn25 nqs= 2 q= 0.50000000 -0.99280447 0.00000000 q= -0.50000000 0.99280447 0.00000000 reading force constants from file BaFe2As2_20K.dyn26 nqs= 2 q= 0.25000000 -0.74460336 0.10764911 q= -0.25000000 0.74460336 -0.10764911 reading force constants from file BaFe2As2_20K.dyn27 nqs= 1 q= -0.50000000 0.49640224 -0.21529822 reading force constants from file BaFe2As2_20K.dyn28 nqs= 2 q= -0.75000000 0.74460336 -0.10764911 q= 0.75000000 -0.74460336 0.10764911 reading force constants from file BaFe2As2_20K.dyn29 nqs= 1 q= 0.00000000 0.00000000 -0.43059643 reading force constants from file BaFe2As2_20K.dyn30 nqs= 2 q= -0.25000000 0.74460336 -0.32294733 q= 0.25000000 -0.74460336 0.32294733 reading force constants from file BaFe2As2_20K.dyn31 nqs= 2 q= -0.50000000 0.99280447 -0.21529822 q= 0.50000000 -0.99280447 0.21529822 reading force constants from file BaFe2As2_20K.dyn32 nqs= 2 q= 0.25000000 0.24820112 -0.53824554 q= -0.25000000 -0.24820112 0.53824554 reading force constants from file BaFe2As2_20K.dyn33 nqs= 2 q= 0.00000000 0.49640224 -0.43059643 q= 0.00000000 -0.49640224 0.43059643 reading force constants from file BaFe2As2_20K.dyn34 nqs= 1 q= -1.00000000 0.00000000 0.00000000 reading force constants from file BaFe2As2_20K.dyn35 nqs= 2 q= -1.25000000 0.24820112 0.10764911 q= 1.25000000 -0.24820112 -0.10764911 reading force constants from file BaFe2As2_20K.dyn36 nqs= 1 q= -0.50000000 -0.49640224 -0.21529822 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Q2R : 0.09s CPU 0.09s WALL This run was terminated on: 19:14: 5 13Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= This seems to end fine, but there is no flfrc-file produced. Can anybody help please? Thanks and Regards Stephan
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