[QE-users] Error in PWCOND calculation

[Stefano Baroni]

I wish your wait won’t be long, but, please, be advised that this forum is not a commercial service and that there are no guarantees on the response time, not even on the correctness of the replies. All I can say is that the older is the QE version the users utilise, the less likely it is that they can obtain a timely and meaningful answer. Best wishes — Stefano Baroni


> On 24 Feb 2022, at 08:11, Mayuri Bora <mayu219 at tezu.ernet.in> wrote:
> 
> I am waiting for the reply.
> 
> 
>> Dear QE users,
>> 
>> I am trying to calculate the PWCOND calculation in semiconductor trilayer
>> systems QE-5.2.0 with 36 no. of atoms in the unit cell for 9 9 1 k points.
>> After few minutes of calculation it gives an error as follows
>> 
>> 
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>     Error in routine four (1):
>>     ls not programmed
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> 
>>     stopping ...
>> 
>> I will be thankful for the help.
>> 
>> regards
>> Mayuri
>> 
>> 
>> 
>> Mayuri Bora
>> INSPIRE Fellow
>> Advanced Functional Material Laboratory
>> Tezpur University
>> Napaam
>> http://www.tezu.ernet.in/afml/
>> 
>> 
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> 
> 
> Mayuri Bora
> INSPIRE Fellow
> Advanced Functional Material Laboratory
> Tezpur University
> Napaam
> http://www.tezu.ernet.in/afml/
> 
> 
> * * * D I S C L A I M E R * * *
> This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messages but it can not be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, delayed, or may contain viruses. The recipient must verify the integrity of this e-mail message.
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— 
Stefano Baroni - Trieste —  http://stefano.baroni.me <http://stefano.baroni.me/> 




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