[Pw_forum] from invmat : error #1 singular matrix

[Michael Sullivan]

Paolo:

I think you are right. Seems there might be a bug but in any case, using the third method is bad and crashes while the first two methods work.

Mike
Institute of High Performance Computing, Singapore
http://www.sullivan.sg/

-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Paolo Giannozzi
Sent: Monday, November 30, 2009 5:17 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] from invmat : error #1 singular matrix

Lorenzo Paulatto wrote:

>>                        ibrav = 0,
>>                    celldm(1) = 1

> if you use ibrav=0 you have to manually specify the unit cell, using the
> CELL cards list, in units of celldm(1) bohrs(see the input manual).

I think it is correct as it is now. One can
- specify the kind of lattice (ibrav) and the lattice parameters
   (celldm, or else a,b,c ...)
- specify lattice vectors (ibrav=0 + CELL card); the lattice
   parameter is assumed to be the length of lattice vector 1
- specify lattice vectors and lattice parameter (ibrav=0 +
   celldm(1), or else a + CELL card); the lattice vectors are
   in units of the lattice parameter
I think that the third option is a very bad idea, but it shouldn't
be wrong. All these cases are checked for consistency in input anyway.

P.
--
Paolo Giannozzi, Democritos and University of Udine, Italy
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