Hi,
Indeed, that's what works.
It is a nuisance that ibrav=-13 option is not included in the html
manual - but is mentioned in uniqueb!
Thanks,
JC Conesa
El 25/01/2018 a las 20:26, Vahid Askarpour escribió:
Hi,
Shouldn’t this be uniqueb instead of unique_b?
Vahid
Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada
On Jan 25, 2018, at 3:17 PM, José C. Conesa <jccon...@icp.csic.es
<mailto:jccon...@icp.csic.es>> wrote:
Hi,
This did not work. By including:
....
&system
ibrav=-13
space_group=12
unique_b=.true.
A=14.3100,B=6.3383,C=10.1995,cosAC=-0.70644
.....
this error appeared:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_namelists (19):
bad line in namelist &system: " unique_b=.true." (error could
be in the previous line)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
What should be done?
Thanks in advance,
JC Conesa
El 25/01/2018 a las 18:12, Paolo Giannozzi escribió:
On Thu, Jan 25, 2018 at 5:34 PM, José Carlos Conesa
<jccon...@icp.csic.es <mailto:jccon...@icp.csic.es>> wrote:
Input ibrav not compatible with space group number
You may need to specify "unique_b=.true."
--
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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