Hello all,
i would ask if you can help me in transform a cif file to input file of quantum espresso,the problem come after insert my parameters directly from cif,the software reported error in input file.
thank you
Hi Muhtadi,
You can perhaps use the J-ICE online viewer. It can read .cif files and write QE input files. I don't know how much editing you need to do but it is worth a try:
http://j-ice.sourceforge.net/ondemand/index.html
Another way is to use BURAI** (a GUI of Quantum ESPRESSO) to transform a CIF file in a QuantumEspresso input
Best regards
N.Khossossi
Dear Muhtadi,
you can use gdis or VNL_ATK to covert a cif file to pw input directly,
Bests
Thanks a lot dear Khossosi and Taghibur for your answers, I will try both and I appreciated your attention.
You could also try the GUI of the ADF Modeling Suite which reads cif files and has an interface to Quantum ESPRESSO:
https://www.scm.com/support/downloads/gui-for-quantum-espresso/
I would like to mention, all the method described above (especialy the Material Cloud www convertor) generate sub-optimal results, often leading to nonsense calculation time + handling more atoms than required.
The automatic methods described above abstract form the true lattice cantering = they generate up to 2-4 more atoms (in C,I,F centration) than necessary ..
The best method is to use it internal Quantum Espresso space group handling.
Folowing CIF sequence:
_symmetry_Int_Tables_number 15
_cell_length_a 12.8552
_cell_length_b 7.5003
_cell_length_c 31.9320
_cell_angle_alpha 90.0000
_cell_angle_beta 94.7850
_cell_angle_gamma 90.0000
Then direclty corresponds to following QE sequence:
space_group = 15
A = 12.8552
B = 7.5003
C = 31.9320
cosAB = 0
cosAC = -0.08341696
cosBC = 0
nat = 35
ntyp = 5
Atom position form CIF can than be directly given as:
ATOMIC_POSITIONS crystal_sg
O 0.22690 0.81678 0.44395
e.t. c. ..
You can use this link
https://www.materialscloud.org/work/tools/qeinputgenerator
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