[Wien] Unable to finish init_lapw. X patchsymm is also not helping.
Peter Blaha
peter.blaha at tuwien.ac.at
Sat Jul 29 13:28:43 CEST 2023
It is not different. It is just the rhombohedral lattice in a way wien2k
wants to specify rhombohedral lattices.
Alternatively you can move some atoms a tiny little bit such it breaks
the symmetry. But then you run in P1 and the computational effort is 20
times bigger.
Am 29.07.2023 um 08:29 schrieb Pranjal Nandi:
> Thanks Peter,
>
> I would have accepted the structure by sgroup but it changes the
> structure completely. It is vastly different from the original
> structure (the one created by sgroup).
>
> Kindly suggest what could be done.
>
> With warm regards,
> Pranjal
>
>
> Get Outlook for Android <https://aka.ms/AAb9ysg>
> ------------------------------------------------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Peter Blaha <peter.blaha at tuwien.ac.at>
> *Sent:* Saturday, July 29, 2023 8:23:07 AM
> *To:* wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
> *Subject:* Re: [Wien] Unable to finish init_lapw. X patchsymm is also
> not helping.
>
> 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
>>
>> _____________________________________________________
>>
>>
>>
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> --
> -----------------------------------------------------------------------
> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email:peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>
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>
>
> 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
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> This email message and any attachments it carries may contain
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--
-----------------------------------------------------------------------
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
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