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

[Matthieu Fortin-Deschênes]

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 <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 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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