[Pw_forum] Require help in vc-relaxing of pure antimony

stefano de gironcoli degironc at sissa.it
Thu Aug 17 08:36:43 CEST 2017

ecutwfc=50 ecutrho=1000 seriously ?
if ibrav=4 then celldm2 and celldm4 are not used... and luckily because 
celldm4 is the cosine of an angle NOT an angle in degrees
what is not converging is the first scf calculation not the vc-relaxation.
check your input.. possibly atoms are too close or you are computing too 
few bands.
or some other silly error.

On 16/08/2017 13:47, sayan chaudhuri wrote:
> Dear QE Experts,
>   I am running a variable cell relax code for pure Antimony. But even 
> after 500 iteration the code is not converging. It will be very 
> helpful if you kindly suggest something regarding the issue.
>  I am attaching my input and output file herewith.
> Thanking you,
> Sayan Chaudhuri
> Research Scholar
> IIT Indore
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170817/8aa69d26/attachment.html>

More information about the users mailing list