[Pw_forum] from invmat : error #1 singular matrix

[Lorenzo Paulatto]

Replying to message "Re: [Pw_forum] from  invmat  : error #1 singular  
matrix" from Lim Chiang Huay, Freda (30/11/09):
>                        ibrav = 0,
>                    celldm(1) = 1

Dear Fread,
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). You  
have not done it, which causes the unit cell to be of size zero. The error  
you are experiencing happens when atomic positions are converted to the  
internal unit of measure.

best regards


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