Are you answering y to the question "Should x=0.66666669 ..."?
On 04.05.2024 12:12, Pranjal Nandi wrote:
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-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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contenir informació confidencial o protegida legalment i s’adreça
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Este mensaje, y los ficheros adjuntos que pueda incluir, puede
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