The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Hello again Corsin

to keep you busy over the weekend:

There are two lists of qpoints in anaddb

qph1 is the list of qpoints for interpolation and so on.

qph2 should only have gamma, and eventually several different directions: 
it is used to calculate the non-analyticities along x,y,z. The syntax is 
as follows for your case
nqph2 2
qph2 0.0 0.0 0.1 1
     0.1 0.0 0.0 1

the non-zero element is an epsilon (the value is unimportant) which 
determines the direction to apply the E field. Anaddb complained because 
the vector was strictly 0, and it tried to normalize it.



For the irreducible qpoints, I suggested you use the irred Kpoints from a 
GS abinit run as Qpoints for the perturbations. A normal GS run shouldn't 
have any actual output concerning qpoints (by default q = 0 and nqpt =0)


Matthieu




-- 
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Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 33 59
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52