[Wien] Unable to finish init_lapw. X patchsymm is also not helping.

[Peter Blaha]

You have to accept the struct file generated by sgroup.


Am 28.07.2023 um 23:40 schrieb Pranjal Nandi:
>
> Dear All,
>
> Hope you are doing well.
>
> I have been repeatedly trying to initialise the attached struct file. 
> However, irrespective of whatever I am trying (even applying x 
> patchsymm), at the end I am getting this error as shown below.
>
> It would be very helpful if anybody could kindly guide me on the 
> proper steps to initialise such struct files so that the final 
> structure remains close to the original (My WIEN2k version is 21.1).
>
> next is symmetry
>
> >   symmetry (23:31:36)  SPACE GROUP DOES NOT CONTAIN INVERSION
>
> 0.001u 0.000s 0:00.00 0.0% 0+0k 0+40io 0pf+0w
>
> ---------- ERROR ------------------
>
> ERROR: (multiplicity of atom           2 )*(number of 
> pointgroup-operations)
>
> ERROR: is NOT = (number of spacegroup-operations)
>
> ERROR: MULT:           3  ISYM: 1  NSYM           1
>
> ERROR: Check your struct file with    x sgroup
>
> ---------- ERROR ------------------
>
> ---------- ERROR ------------------
>
> ERROR: (multiplicity of atom           4 )*(number of 
> pointgroup-operations)
>
> ERROR: is NOT = (number of spacegroup-operations)
>
> ERROR: MULT:           3  ISYM: 1  NSYM           1
>
> ERROR: Check your struct file with    x sgroup
>
> ---------- ERROR ------------------
>
> ---------- ERROR ------------------
>
> ERROR: (multiplicity of atom           5 )*(number of 
> pointgroup-operations)
>
> ERROR: is NOT = (number of spacegroup-operations)
>
> ERROR: MULT:           3  ISYM: 1  NSYM           1
>
> ERROR: Check your struct file with    x sgroup
>
> ---------- ERROR ------------------
>
> -----> check in  hfo.outputs  the symmetry operations,
>
>        the point symmetries and compare with results from sgroup
>
>        if you find errors (often from rounding errors of positions), 
> apply x patchsymm
>
> -----> continue with lstart or edit the hfo.struct_st file (c/e/x)
>
> Looking forward to your kind guidance.
>
> Thank you in advance.
>
> With warm regards,
>
> Pranjal
>
> _____________________________________________________
>
> Pranjal Nandi
>
> PhD Student (AGAUR-FI Fellow),
>
> Department of Electronics and Biomedical Engineering,
>
> University of Barcelona, Spain
>
> _____________________________________________________
>
>
>
> Aquest missatge, i els fitxers adjunts que hi pugui haver, pot 
> contenir informació confidencial o protegida legalment i s’adreça 
> exclusivament a la persona o entitat destinatària. Si no consteu com a 
> destinatari final o no teniu l’encàrrec de rebre’l, no esteu 
> autoritzat a llegir-lo, retenir-lo, modificar-lo, distribuir-lo, 
> copiar-lo ni a revelar-ne el contingut. Si l’heu rebut per error, 
> informeu-ne el remitent i elimineu del sistema tant el missatge com 
> els fitxers adjunts que hi pugui haver.
>
> Este mensaje, y los ficheros adjuntos que pueda incluir, puede 
> contener información confidencial o legalmente protegida y está 
> exclusivamente dirigido a la persona o entidad destinataria. Si usted 
> no consta como destinatario final ni es la persona encargada de 
> recibirlo, no está autorizado a leerlo, retenerlo, modificarlo, 
> distribuirlo o copiarlo, ni a revelar su contenido. Si lo ha recibido 
> por error, informe de ello al remitente y elimine del sistema tanto el 
> mensaje como los ficheros adjuntos que pueda contener.
>
> This email message and any attachments it carries may contain 
> confidential or legally protected material and are intended solely for 
> the individual or organization to whom they are addressed. If you are 
> not the intended recipient of this message or the person responsible 
> for processing it, then you are not authorized to read, save, modify, 
> send, copy or disclose any part of it. If you have received the 
> message by mistake, please inform the sender of this and eliminate the 
> message and any attachments it carries from your account.
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
-------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230729/18650186/attachment.htm>