[QE-users] problems in running dynmat.x QE 6.4.1

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Fri Mar 13 18:05:31 CET 2020


Dear Users and Developers
I've performed an apparently correct ph.x run of a molecular crystal with

K_POINTS {automatic}
1, 1, 1, 0, 0, 0

with this input

Normal modes for zwi
  &inputph
   tr2_ph=1.0d-14,
   prefix='phe-ala-cyc-vdwdfc09',
   amass(1)=15.999,
   amass(2)=14.007,
   amass(3)=12.011,
   amass(4)=1.008,
   outdir='/data/giuseppe/qe/dipeptidi/phe-ala/iso/cyc/run/tmp'
   epsil=.true.,
   trans=.true.,
   asr=.true.
   fildyn='dmat.phe-ala-cyc-vdwdfc09'
  /
  0.0 0.0 0.0

which produced an apparently correct fildyn file  
'dmat.phe-ala-cyc-vdwdfc09', which seems not to be an xml file, anyway.

When I try to use dynmat.x on this 'dmat.phe-ala-cyc-vdwdfc09' file  
with this dynmat.inp input file

&input fildyn='dmat.phe-ala-cyc-vdwdfc09', asr='zero-dim' /

in this way

My_path_to_bin/dynmat.x < dynmat.inp > dynmat.out

the output says

      Program MATDYN v.6.4.1 starts on 13Mar2020 at 17:39: 2

      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);
          "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
           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

      MPI processes distributed on     1 nodes

   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine matdyn (1):
      reading input namelist
   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...

Any suggestion of what's wrong?
Thank you in advance
Giuseppe


GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>



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