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

Fri Sep 11 12:48:28 CEST 2015

Dear Stephan,

This error could be caused by the dyn files. Please confirm that all the
dyn files at each q pint are generated by ph.x successfully.

Bests
Fang

2015-09-09 18:23 GMT+08:00 Ludwig, Stephan <
stephan.ludwig at pi1.physik.uni-stuttgart.de>:

> 
>
> -----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
>
>
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>

-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of Education
<http://clpm.ecnu.edu.cn/>
East China Normal University  <http://english.ecnu.edu.cn/>
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