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

Sat May 4 20:52:50 CEST 2024

This is because of gfortran, which has different default STDIN/OUT 
behavior than ifort.

I'll fix it for the next release.

> 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.
> 
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