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

Peter Blaha Sat, 04 May 2024 11:53:01 -0700

This is because of gfortran, which has different default STDIN/OUTbehavior 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-boun...@zeus.theochem.tuwien.ac.at> On Behalf Of 
fabien.t...@vasp.at
Sent: Saturday, May 4, 2024 11:50 AM
To: A Mailing list for WIEN2k users <wien@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 
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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, 
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Re: [Wien] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts.

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