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

[stefano de gironcoli]

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.
stefano


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
>
>
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