You could try the following to see if it gives what you want.
1) Use makeprimitive of the structeditor to convert your conventional
case.struct to a primitive one.
In a terminal:
octave
s=loadstruct("case.struct")
sout=makeprimitive(s)
savestruct(sout,"case_primitive.struct")
For makeprimitive, refer to section "9.26 structeditor" of the WIEN2k
14.2 usersguide on page 200 [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].
2) Open case_primitive.struct in VESTA and save in VASP format
(case_primitive.vasp).
On 1/14/2015 2:08 PM, venkatesh chandragiri wrote:
Dear Sir,
I am planing to carryout phonon calculations using PHON package. For
this, I need to generate the primitive structure of the given material
which is going to fed into PHON program. In wien2k, one could able to
generate the structure file by giving atomic co-ordinates and space
group. In xcrysden, one could press F3 and F4 to toggle between the
primitive and conventional cell types. After this, I have extracted
the case.struct from xcrysden when it is showing primitive cell mode.
Later, I have uploaded this case.struct into another package called
VESTA to check the actual primitive cell. This case.struct results a
structure looks like conventional cell with FCC type with space group
1 (actual space group, 225 was not shown).
In PHON code, I have to give the primitive cell of the given material
in a POSCAR format (this is the structure file in VASP program). For
this, I have used same VESTA package to save this primitive cell data
into VASP format (POSCAR file). But, the program VESTA saved it as 16
number of co-ordinates with a cubic type (not a 4 co-ordinates with
FCC type). The phonon calculations will take much more time if i could
use this 16 numbered POSCAR and the time consumption may be greatly
reduced, if i could use the 4 numbered FCC type POSCAR file. Hence,
kindly suggest me the proper pathway to get the POSCAR of FCC type
using wein2k-4 atomic primitive cell sturct generated by xcrysden.
kindly, find the attached struct files in the various formats for your
reference.
My compound was Fe2VAl with a 225 space group, F m-3m symmetry
Fe (0.25,0.25,0.25)
V (0.5,0.5,0.5)
Al (0,0,0)
I need your suggestions to proceed further,
thanking you and looking for your help.
Sincerely,
venkatesh chandragiri
C/o. Prof. V. Srinivas,
Dept. of Physics
IIT Madras, INDIA.
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