Dear Husak
Thanks a lot for your kind reply.
However, I need to perform some dft calculations on isolated molecules and in
some examples they introduced the atomic coordinates in the scf file for
isolated molecules, but the coordinates were different from those produced by
avogadro
For solids:
CSD database - organic
ICSD database - inorganic
Rest : molecular modeling as starting point ? Try Avogadro free code before
something more complex ...
Maybe I do not understand the question. Coorinates are experimentaly known only
for solids
becouse only X-ray , neutron or electron
Dear all
How can I obtain the atomic coordinates for single molecules??? for
solid state, It is well known for me.
Thanks a lot in advance.
Tarek Hammad.
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The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns
Besides, the CCCBDB has geometric data for some molecules.
https://cccbdb.nist.gov/alldata1x.asp
西館数芽
Kazume NISHIDATE Ph.D
Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Dear all,
I am trying to position a metallic element at the Tetrahedral Interstitial
Site (TIS) of Ag2O. Can anyone help me with the atomic position at the TIS
of this bcc structure, Ag2O.
Thank you.
Best regards,
Moses Ntsiful.
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On 2/19/24 11:53, Parvathy Parameswaran wrote:
Error in routine read_cards (1):
species C in ATOMIC_POSITIONS is nonexistent
I presume this is a simple syntax issue
the syntax of your file is correct. The error message might be due to
the presence of CR-LF or of other
Dear QE Community,
I am a beginner with QE and am trying to run a simple SCF calculation for
graphene. Below are two input files created for the same:
calculation='scf'
prefix='G'
pseudo_dir='/cephyr/users/parpar/Vera/Example1-Graphene/C-PP'
/
ibrav=4
