[Pw_forum] PP.X error in calculating HOMO level

[Rui Li]

Thank you for your help, How can I get the HOMO in the nonclinear case?
Do you mean I can't specify option "lsign" ?

>From: Paolo Giannozzi <giannozz at democritos.it>
>Reply-To: 
>To: Rui Li <moonfine at mail.sdu.edu.cn>, PWSCF Forum <pw_forum at pwscf.org>
>Subject: Re: [Pw_forum] PP.X error in calculating HOMO level
>Date:Tue, 05 Mar 2013 13:01:36 +0100
>
>On Tue, 2013-03-05 at 18:52 +0800, Rui Li wrote:
>
>>      Error in routine local_dos (1):
>>      not available
>> [...]
>> 
>> I need your help
>
>really? have you tried to go into routine local_dos and look for
>'not available'? You will find two lines:
>  IF (noncolin.and. lsign) CALL errore('local_dos','not available',1)
>  IF (noncolin.and. gamma_only) CALL errore('local_dos','not
>available',1)
>Since you have specified option "lsign", the first one is the
>relevant one: you cannot use that option together with nonclinear
>magnetization
>
>P.
>-- 
>Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130305/36c86c70/attachment.html>