[Pw_forum] help on q2r.x error!

[mashangyi]

Dear all:  I encounter a problem when I use the q2r.x transform the dynamical matrix of gamma point to interatomic force constants in real space.  The system in my calculation is a Si-supercell composed of 64 Si atoms. I want to get some properties of it, like phdos, vibrational energy, entropy and so on. Following example02 and 06 indication, I calculate the dynamical matrix at the gamma point of the supercell after scf calculation( scf use 2x2x2 k_points). When I call q2r.x to calculate IFC's in real space, it complains the follow errors:+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++   transforming Si-bulk.q2r.in C(q) => C(R)...forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file stdin, line 5, position 5Image              PC        Routine            Line        Sourceq2r.x              083C4220  Unknown               Unknown  Unknownq2r.x              083C2721  Unknown               Unknown  Unknownq2r.x              083996D6  Unknown               Unknown  Unknownq2r.x              0835F4FC  Unknown               Unknown  Unknownq2r.x              0837AA50  Unknown               Unknown  Unknownq2r.x              0804D3AE  Unknown               Unknown  Unknownq2r.x              0804D206  Unknown               Unknown  Unknownlibc.so.6          B7E1687C  Unknown               Unknown  Unknownq2r.x              0804D141  Unknown               Unknown  Unknown+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++   It look likes like that the errors come from some mistakes in my input files.Following are the input files of ph.x and q2r.x:ph.x input-file:
phonons of Si at gamma&inputph tr2_ph = 1.0d-12 outdir = '/tmp/tmp_1' prefix = 'si-ph' epsil  = .true. amass(1) = 28.0855 fildyn = 'si-bulk.dynG'/0.0  0.0  0.0
 
and q2r.x input-file:
&input fildyn = 'si-bulk.dynG' zasr   = 'simple' flfrc  = 'si-bulk.fc' nr1=2, nr2=2, nr3=2 nfile  = 1 filin  = 'si-bulk.dynG'/
 
   I am still troubled with the errors though I searched some topics related it through the maillist. Would you help me solve it? Any suggestions are appreciated!
Best regards!
yours, shangyi
ps: the q2r.x works well in example06
 
 
Graduate school of China academy of science 
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