24.04.2021 15:21, 413119...@nitt.edu wrote:
I am using wien2k in my ubuntu system and Iam not able to open this
cif file into structgen.when i click use this file iam getting an error
in error files such that "this cif file cannot be acccessed.Also i want
to know how can i make this as an
If it is just the hyb_mgga_x_js18 functional that you see failing in
libxc-5.1.2/testsuite/xc-run_testsuite.log, it probably can be ignored
as long as you are not using the hyb_mgga_x_js18 functional. The
testsuite is also failing for me with libxc-5.1.2 and libxc-5.1.3.
I have submitted a
For example, in the cif file below you see the lattice parameters (in
the hexagonal setting) and spacegroup:
_cell_length_a 3.35
_cell_length_b 3.35
_cell_length_c 16.53
_cell_angle_alpha 90
_cell_angle_beta
Your cif file has 3 datasets, the last one looks like it is corrupted. I am
not sure that cif2struct works right with multiple datasets. I suggest,
similar to Lyudmila, that you read and edit the file by hand.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to
sir
I am using wien2k in my ubuntu system and Iam not able to open this
cif file into structgen.when i click use this file iam getting an
error in error files such that "this cif file cannot be acccessed.Also
i want to know how can i make this as an input file for AFM
calculation for
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