[Pw_forum] Problem with phonon dispersion: q2r no flfrc produced

Wed Sep 9 12:23:31 CEST 2015

-----Original message-----
From: Ludwig, Stephan <stephan.ludwig at pi1.physik.uni-stuttgart.de>
Sent: Thursday 13th August 2015 19:45
To: Forum, PWSCF (pw_forum at pwscf.org) <pw_forum at pwscf.org>
Subject: q2r no flfrc produced

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150909/7d46b307/attachment.html>