[Wien] primitive cell for PHON

[Gavin Abo]

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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