[Pw_forum] Error in phonon calculation using matdyn.x

[Eyvaz Isaev]

Hi,

Find subroutine frc_blk(...)    inside matdyn.f90 the next line:

        IF (ABS(total_weight-nr1*nr2*nr3).GT.1.0d-8) THEN

Might be due to some numerical noise this condition is not fulfilled. Then try 
1.d0d-7 (recompile matdyn.f90 using "make ph")  and see what happens. If not, 
then one has to analyze your input files.

Bests,
Eyvaz.

 -------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com



----- Original Message ----
From: mayank gupta <mayankaditya at gmail.com>
To: pw_forum at pwscf.org
Sent: Tue, March 29, 2011 6:00:15 AM
Subject: [Pw_forum] Error in phonon calculation using matdyn.x

Dear All I am doing pwscf and phonon calculation for Y2O3. In 2x2x2 Q
mesh it  generates 6 irreducible q points (yo.dyn* files). The phonon
frequency calculation using  matdyn.x run I got error message

7.5000000000000000
     from frc_blk : error #         1
     wrong total_weight
     stopping ...

What could be the possible error.


Thanks







-- 
Mayank kumar gupta
Contact No- 9869834437
                  8097400037
                 9220397437
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