[Pw_forum] Require help in vc-relaxing of pure antimony
csayan895 at gmail.com
Thu Aug 17 15:01:14 CEST 2017
I wanted to calculate for the rhombohedral system. But I did some
mistakes in the earlier code. Now it is solved.
On Thu, Aug 17, 2017 at 4:54 PM, Matthieu Fortin-Deschênes <
matthieu.fortin-deschenes at polymtl.ca> wrote:
> What phase of antimony do you want to calculate?
> If it is rhombohedral gray antimony, there is 6 atoms per unit cell.
> stefano de gironcoli <degironc at sissa.it> a écrit :
> > 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
> > 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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