[Pw_forum] Training

2016-08-27 Thread systechno 
Hello everybody,
I am looking for  users quantum espresso living in Morocco in order to provide 
training on this software.
Cordialy
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Ti4+ Pseudopotential

2016-08-27 Thread Manu Hegde 
Hello All,
Posting again there was a typo.
I am trying to generate Ti pseudopotential with oxidation state *+4*. I
have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''.
When I did the PP test, i found this warning
   Warning: n=1, l=0 expected 0 nodes, found 3
   Setting wfc to zero for this iteration

Is it okay to use this PP for further calculations?

Thank You,

Manu

(University of Waterloo)

On Sat, Aug 27, 2016 at 2:58 PM, Manu Hegde  wrote:

> Hello All,
>
> I am trying to generate Ti pseudopotential with oxidation state +5. I have
> assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''. When
> I did the PP test, i found this warning
>Warning: n=1, l=0 expected 0 nodes, found 3
>Setting wfc to zero for this iteration
>
> Is it okay to use this PP for further calculations?
>
> Thank You,
>
> Manu
>
> (University of Waterloo)
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Ti4+ Pseudopotential

2016-08-27 Thread Manu Hegde 
Hello All,

I am trying to generate Ti pseudopotential with oxidation state +5. I have
assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''. When
I did the PP test, i found this warning
   Warning: n=1, l=0 expected 0 nodes, found 3
   Setting wfc to zero for this iteration

Is it okay to use this PP for further calculations?

Thank You,

Manu

(University of Waterloo)
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] error messege igcx

2016-08-27 Thread stefano de gironcoli 

Dear mohammadreza
  is the error reproducible ?
  can you post the input/pseudopotential files/code version that 
produces it ?

  apologies if you already did.
stefano

On 27/08/2016 10:05, mohammadreza hosseini wrote:

Dear paolo
The igcx error was happened during SCF calculations while the relax 
computation was done with same pseudopotentials and if the error was 
related to different Functionals the relax could not have done too.



___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum



___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] error messege igcx

2016-08-27 Thread mohammadreza hosseini 
Dear paolo

The igcx error was happened during SCF calculations while the relax 
computation was done with same pseudopotentials and if the error was related 
to different Functionals the relax could not have done too.___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum