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Dear Claudia,

Of course, the gamma point is the first.

<p>Jorge

<br> 

<p>CLAUDIA BUNGARO wrote:

<blockquote TYPE=CITE>Dear Jorge,

<p>in the input file for q2r.x, do you have the file

with the dynamical matrix at gamma first in the list?

<br>(see Calculation of Interatomic Force Constants

<br>in real space in the on-line manual)

<p>Claudia

<p>On Mon, 10 Feb 2003, Jorge Mario Osorio [iso-8859-1] Guillén

wrote:

<p>> Dear All,

<br>>

<br>> I am a new user of  the PWSCF code and  I succeed 

with calculations for

<br>>

<br>> cubic

<br>> systems.  But,  doing a calculation for an orthorhombic

system, with the

<br>>

<br>> following

<br>> reciprocal axes as the ouput file prints out:

<br>>

<br>>      reciprocal axes: (cart. coord. in units

2 pi/a_0)

<br>>               

b(1) = (  1.0000 -1.4625  0.0000 )

<br>>               

b(2) = (  1.0000  1.4625  0.0000 )

<br>>               

b(3) = (  0.0000  0.0000  1.0740 )  .

<br>>

<br>> I got some troubles.  Actually, I used more precision in the

vectors of

<br>> the

<br>> reciprocal

<br>> lattice in order to generate the q-point grid (1.462525295 and

<br>> 1.073961926).  Some of

<br>> the q-points are:

<br>>

<br>> 0.0000000000  0.0000000000  0.2684904815

<br>> 0.0000000000  0.0000000000  1.0739619260

<br>> 0.5000000000  0.3656313238  0.2684904815

<br>> 0.2500000000 -0.3656313238  0.2684904815

<br>> 0.2500000000 -0.3656313238  0.5369809630

<br>> 0.2500000000 -0.7312626475  0.5369809630

<br>> 0.5000000000 -0.3656313238  0.2684904815

<br>> 1.0000000000 -0.3656313238  0.2684904815

<br>> etc., etc.,

<br>>

<br>> As you can  see, they are commensurable with the reciprocal

lattice.

<br>>

<br>> The dynamical matrix calculation for all these q-points has been

done.

<br>> But,

<br>> when I run

<br>> the q2r.x  program to  get the interatomic foces constants

in real space

<br>> I

<br>> got the

<br>> following:

<br>>

<br>>  q=   0.00000000  0.00000000  0.00000000

<br>>   reading dyn.mat. from file ti.dyn_0.00_0.00_0.26

<br>>   nqs=   2

<br>>  q=   0.00000000  0.00000000  0.26849048

<br>>    1   1   1

<br>>

<br>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

<br>>      from init : error #        

1

<br>>       nc already filled

<br>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

<br>>

<br>> or for example

<br>>

<br>>  q=   0.00000000  0.00000000  0.00000000

<br>>   reading dyn.mat. from file ti.dyn_0.05_0.36_0.26

<br>>   nqs=   4

<br>>  q=   0.50000000  0.36563132  0.26849048

<br>>    1   1   1

<br>>

<br>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

<br>>      from init : error #        

1

<br>>       nc already filled

<br>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

<br>>

> Has someone the same kind of error before?

<br>>

> How could I solve this?

<br>>

> Is it related with the q-point grid?

<br>>

> Any good sugestion that you can give me it is very welcome.

<br>>

<br>> With best,

<br>>

<br>> Jorge Osorio

<br>>

<br>>

<br>>

<br>> --

<br>> Jorge Mario Osorio Guillen   |Telephone: (46-018)-471 35

67

<br>> Condensed Matter Theory Group|Fax: (46-018)-471 35 24

<br>> Department of Physics        |e-mail:

Jorge.Osorio@fysik.uu.se

<br>> Uppsala University          

|www.fysik4.fysik.uu.se

<br>> Box 530                     

|

<br>> SE-751 21 Uppsala-Sweden     |

<br>>

<br>>

<br>>

<br>_______________________________________________

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<br><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a></blockquote>

<pre>-- 

Jorge Mario Osorio Guillen   |Telephone: (46-018)-471 35 67

Condensed Matter Theory Group|Fax: (46-018)-471 35 24

Department of Physics        |e-mail: Jorge.Osorio@fysik.uu.se

Uppsala University           |www.fysik4.fysik.uu.se

Box 530                      |

SE-751 21 Uppsala-Sweden     |</pre>

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