[Wien] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts.

[Pranjal Nandi]

Dear Fabien,

Thank you.

But I am getting the following error when I am using x xyz2struct

x xyz2struct
 Hexagonal lattice detected. The possible rounding errors are removed.
Should x=0.66666669 for atom     3 be exactly 2/3? (y/n)
At line 299 of file xyz2struct.f (unit = 6, file = 'stdout')
Fortran runtime error: Cannot read from file opened for WRITE

Error termination. Backtrace:
#0  0xf44e6223960 in ???
#1  0xf44e62244d9 in ???
#2  0xf44e622510f in ???
#3  0xf44e647b53c in ???
#4  0x5a790e1d7b79 in ???
#5  0x5a790e1d522e in ???
#6  0xf44e5e29d8f in __libc_start_call_main
        at ../sysdeps/nptl/libc_start_call_main.h:58
#7  0xf44e5e29e3f in __libc_start_main_impl
        at ../csu/libc-start.c:392
#8  0x5a790e1d5264 in ???
#9  0xffffffffffffffff in ???

Could you kindly suggest what can be the issue here?

With warm regards,
Pranjal

-----Original Message-----
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of fabien.tran at vasp.at
Sent: Saturday, May 4, 2024 11:50 AM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts.

Hi,

You can use the program xyz2struct:
mv Contcar_BaTiO3_relaxed.vasp case.xyz
x xyz2struct
mv xyz2struct.struct case.struct

Then you have to execute init_lapw in step-by-step mode (i.e., with -m flag for recent WIEN2k versions). At the end you should get the same struct file as the one that is attached.


On 04.05.2024 11:01, Pranjal Nandi wrote:
> Dear Community,
>
> I have a hexagonal lattice which I relaxed in VASP and then converted
> to cif and then cif2struct.
>
> Then I also changed the coordinates to fraction such as 2/3 and 1/3.
>
> However, still then I am receiving this warnings and suggestions from
> sgroup and x symmetry.
>
> SPACE GROUP DOES NOT CONTAIN INVERSION
>
> Angle Gamma is exactly 120. degrees.
>
> If this is supposed to be a hexagonal lattice, STOP and put  H lattice
> type
>
> alpha(3) .gt. 91.0; reset to 90.1
>
> 0.000u 0.003s 0:00.00 0.0%     0+0k 0+120io 0pf+0w
>
> SPACE GROUP DOES NOT CONTAIN INVERSION
>
> Angle Gamma is exactly 120. degrees.
>
> If this is supposed to be a hexagonal lattice, STOP and put  H lattice
> type
>
> alpha(3) .gt. 91.0; reset to 90.1
>
> 0.000u 0.003s 0:00.00 0.0%     0+0k 0+120io 0pf+0w
>
> Could someone be kind to explain what parameters in the struct file I
> need to change so that the rounding off errors doesn’t happen and by
> doing x symmetry and sgroup the symmetry is detected as H?
>
> I am unable to intrepret the issue.
>
> Requesting your assistance.
>
> With warm regards,
>
> Pranjal
>
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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 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.