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

2023-07-29 Thread Peter Blaha 
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


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*From:* Wien  on behalf of 
Peter Blaha 

*Sent:* Saturday, July 29, 2023 8:23:07 AM
*To:* wien@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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Re: [Wien] Unable to finish init_lapw. X patchsymm is also not helping.

2023-07-29 Thread 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

From: Wien  on behalf of Peter Blaha 

Sent: Saturday, July 29, 2023 8:23:07 AM
To: wien@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 withx 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 withx 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 withx 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 
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--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at

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

2023-07-29 Thread 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.


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--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at   
WWW:http://www.imc.tuwien.ac.at   WIEN2k:http://www.wien2k.at

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