Hello, I am new to quantum espresso and currently using QE 6.1
I have run QE for several weeks, and have no problem running examples and new materials. But one thing I still can not figure out is the crystal structure part of pw input file.
To be more specific, I don't know how to make crystal_sg work. There are few posts on wyckoff position and crystal_sg on this forum, but all lack some detail. What I need is some examples, for example simple Silicon, ZnS, etc that described using crystal_sg.
I tried below for silicon
!---------------------------
&CONTROL
prefix='silicon',
calculation = 'scf' ,
/
&SYSTEM
ibrav = 2,celldm(1) = 10.263,nat = 1,ntyp = 1,
ecutwfc = 44.,ecutrho = 175.,
ATOMIC_SPECIES
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal_sg
Si 8a
K_POINTS automatic
10 10 10 1 1 1
!-----------------------------
However, xcrysden shows error when opening this input file.
Also actually, I don't quite understand wyckoff position after reading some web pages and how to use this database on site http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=227&gor=1 to write input file in crystal_sg form. Could somebody explain it?
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