Sir, I wanted to calculate for the rhombohedral system. But I did some mistakes in the earlier code. Now it is solved.
Thanking you, Sayan Chaudhuri IIT Indore On Thu, Aug 17, 2017 at 4:54 PM, Matthieu Fortin-Deschênes < [email protected]> wrote: > What phase of antimony do you want to calculate? > If it is rhombohedral gray antimony, there is 6 atoms per unit cell. > > Matthieu > > stefano de gironcoli <[email protected]> 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 > 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 > >> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> [email protected] > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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