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<div class="moz-cite-prefix">You could try the following to see if
it gives what you want.<br>
<br>
1) Use makeprimitive of the structeditor to convert your
conventional case.struct to a primitive one.<br>
<br>
In a terminal:<br>
<br>
octave<br>
s=loadstruct("case.struct")<br>
sout=makeprimitive(s)<br>
savestruct(sout,"case_primitive.struct")<br>
<br>
For makeprimitive, refer to section "9.26 structeditor" of the
WIEN2k 14.2 usersguide on page 200 [ <a
class="moz-txt-link-freetext"
href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a>
].<br>
<br>
2) Open case_primitive.struct in VESTA and save in VASP format
(case_primitive.vasp).<br>
<br>
On 1/14/2015 2:08 PM, venkatesh chandragiri wrote:<br>
</div>
<blockquote
cite="mid:CACS+pXNDmb5q4GwjHZuL1_09U5rb5wTV3+jV3SghJgj9D42erg@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>
<div>Dear Sir,<br>
<br>
</div>
I am planing to carryout phonon calculations using <span
tabindex="-1" id=":1o9.1" style="background:none repeat
scroll 0% 0% yellow" class="">PHON</span> package. For
this, I need to generate the primitive structure of the given
material which is going to fed into <span tabindex="-1"
id=":1o9.2" style="background:none repeat scroll 0% 0%
yellow" class="">PHON</span> program. In wien2k, one could
able to generate the structure file by giving atomic
co-ordinates and space group. In <span tabindex="-1"
id=":1o9.3" style="background:none repeat scroll 0% 0%
yellow" class="">xcrysden</span>, one could press F3 and F4
to toggle between the primitive and conventional cell types.
After this, I have extracted the case.<span tabindex="-1"
id=":1o9.4" style="background:none repeat scroll 0% 0%
yellow" class="">struct</span> from xcrysden when it is
showing primitive cell mode. <br>
<br>
</div>
Later, I have uploaded this case.<span tabindex="-1" id=":1o9.5"
style="background:none repeat scroll 0% 0% yellow" class="">struct</span>
into another package called VESTA to check the actual primitive
cell. This case.<span tabindex="-1" id=":1o9.6"
style="background:none repeat scroll 0% 0% yellow" class="">struct</span>
results a structure looks like conventional cell with FCC type
with space group 1 (actual space group, 225 was not shown). <br>
<div><br>
In <span tabindex="-1" id=":1o9.7" style="background:none
repeat scroll 0% 0% yellow" class="">PHON</span> code, I
have to give the primitive cell of the given material in a <span
tabindex="-1" id=":1o9.8" style="background:none repeat
scroll 0% 0% yellow" class="">POSCAR</span> format (this is
the structure file in <span tabindex="-1" id=":1o9.9"
style="background:none repeat scroll 0% 0% yellow" class="">VASP</span>
program). For this, I have used same VESTA package to save
this primitive cell data into <span tabindex="-1"
id=":1o9.10" style="background:none repeat scroll 0% 0%
yellow" class="">VASP</span> format (<span tabindex="-1"
id=":1o9.11" style="background:none repeat scroll 0% 0%
yellow" class="">POSCAR</span> 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 <span
tabindex="-1" id=":1o9.12" style="background:none repeat
scroll 0% 0% yellow" class="">POSCAR</span> and the time
consumption may be greatly reduced, if i could use the 4
numbered FCC type <span tabindex="-1" id=":1o9.13"
style="background:none repeat scroll 0% 0% yellow" class="">POSCAR</span>
file. Hence, kindly suggest me the proper pathway to get the <span
tabindex="-1" id=":1o9.14" style="background:none repeat
scroll 0% 0% yellow" class="">POSCAR</span> of FCC type
using wein2k-4 atomic primitive cell sturct generated by
xcrysden. kindly, find the attached <span tabindex="-1"
id=":1o9.15" style="background:none repeat scroll 0% 0%
yellow" class="">struct</span> files in the various formats
for your reference.<br>
<br>
<div>My compound was Fe2VAl with a 225 space group, F m-3m
symmetry </div>
<div><br>
</div>
<div>Fe (0.25,0.25,0.25)</div>
<div>V (0.5,0.5,0.5)</div>
<div>Al (0,0,0)</div>
<div><br>
</div>
<div>I need your suggestions to proceed further,<br>
<br>
<div>thanking you and looking for your help.</div>
<div><br>
</div>
<div>Sincerely,</div>
<div><span tabindex="-1" id=":1o9.16" style="background:none
repeat scroll 0% 0% yellow" class="">venkatesh</span> <span
tabindex="-1" id=":1o9.17" style="background:none repeat
scroll 0% 0% yellow" class="">chandragiri</span><br>
<br>
</div>
<div>C/o. Prof. V. <span tabindex="-1" id=":1o9.18"
style="background:none repeat scroll 0% 0% yellow"
class="">Srinivas</span>,<br>
Dept. of Physics<br>
</div>
<div><span tabindex="-1" id=":1o9.19" style="background:none
repeat scroll 0% 0% yellow" class="">IIT</span> Madras,
INDIA.<br>
</div>
</div>
</div>
</div>
</blockquote>
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