Re: [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  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 
 




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Re: [QE-users] Error in PWCOND calculation

[Mayuri Bora]

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/
>
>
> * * * 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.
>


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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[QE-users] Error in PWCOND calculation

[Mayuri Bora]

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/


* * * 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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[QE-users] error in pwcond calculation

[Mayuri Bora]

Dear QE Users

I am trying to calculate the conductance using the PWCOND tool of quantum
espresso software. The calculation is done in the presence of SOC in
semimetal-ferromagnet heterostructure system.

Using pwcond i have found the following error:

 %%
 Error in routine init cond (1):
 for numerical reasons the 1st Layer of a cell should be aligned with
Z=0 plane
 %%

Looking forward for your response.

regards
Mayuri

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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