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<div class="moz-cite-prefix">Regarding Inputfile 1, keep in mind
that you might have to increase the precision of the atomic
positions as described in the post at the following link:<br>
<br>
<a class="moz-txt-link-freetext" href="http://qe-forge.org/pipermail/pw_forum/2006-August/079340.html">http://qe-forge.org/pipermail/pw_forum/2006-August/079340.html</a><br>
<br>
Regarding Inputfile 2, it seems like you can get XCrySDen to show
the same structure as Inputfile 1 if you change ibrav from 7 to 6,
nat from 6 to 12, and add the atomic positions for the other 6
atoms (for a total of 12 atoms) in Inputfile 2. Refer to the
anatase.in file attached at the bottom of the post at the
following link:<br>
<br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/pw_forum@pwscf.org/msg27155.html">https://www.mail-archive.com/pw_forum@pwscf.org/msg27155.html</a><br>
<br>
On 1/15/2016 11:48 PM, Suresh A wrote:<br>
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cite="mid:CAE_UR+VrwTXMz93dM+gDOhah4y1CRscLdwNUjLML_BHqEyT7gw@mail.gmail.com"
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<div>Dear Friends,<br>
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I have prepared primitive cell input file
for quantum espresso.I have included those files below. The
problem is XCRYSDEN shows two different structure for a same
file where one is in crystal coordinates and other one in
angstrom.<br>
<br>
Inputfile number 1: This file shows correct strucutre in
XCRYSDEN<br>
<br>
<br>
&CONTROL<br>
title = 'TiO2' ,<br>
calculation = 'scf',<br>
outdir ='$TMP_DIR/'<br>
prefix = 'anatase',<br>
pseudo_dir = '$PSEUDO_DIR/',<br>
/<br>
<br>
&SYSTEM<br>
ibrav = 7,<br>
celldm(1) = 7.1356,<br>
celldm(3) = 2.51218,<br>
nat = 6 ,<br>
ntyp = 2 , <br>
ecutwfc = 30.0000000000 ,<br>
ecutrho = 300,<br>
<br>
<br>
/<br>
<br>
&ELECTRONS<br>
<br>
conv_thr = 1.0d-09,<br>
<br>
/<br>
ATOMIC_SPECIES<br>
O 15.999 O.pw91-van_ak.UPF<br>
Ti 47.867 Ti.pw91-nsp-van.UPF<br>
ATOMIC_POSITIONS angstrom<br>
Ti 0.000000000 0.000000000 0.000000000<br>
Ti 0.000000000 1.888000000 2.371500000<br>
O 0.000000000 0.000000000 -1.983097630<br>
O 0.000000000 0.000000000 1.983097630<br>
O 0.000000000 1.888000000 0.387796645<br>
O 0.000000000 1.888000000 4.355203355<br>
K_POINTS automatic<br>
4 4 4 0 0 0<br>
<br>
<br>
</div>
<i>Inputfile number 2:<br>
&CONTROL<br>
title = 'anatase' ,<br>
calculation = 'scf' ,<br>
restart_mode = 'from_scratch' ,<br>
pseudo_dir = '/home/suresh/GN2/',<br>
outdir
='/home/suresh/Desktop/primitivecell/tmp/',<br>
prefix = 'anatase' ,<br>
tstress = .true. ,<br>
tprnfor = .true. ,<br>
<br>
<br>
<br>
/<br>
&SYSTEM<br>
ibrav = 7,<br>
celldm(1) = 7.153,<br>
celldm(3) = 2.513,<br>
nat = 6,<br>
ntyp = 2,<br>
ecutwfc = 60 ,<br>
exxdiv_treatment = 'none' ,<br>
<br>
<br>
<br>
/<br>
&ELECTRONS<br>
<br>
<br>
/<br>
&IONS<br>
<br>
<br>
/<br>
&CELL<br>
<br>
<br>
<br>
/<br>
ATOMIC_SPECIES<br>
Ti 47.86700 Ti.pz-mt_fhi.UPF<br>
O 15.99940 O.pz-mt_fhi.UPF<br>
ATOMIC_POSITIONS (crystal)<br>
Ti 0.0000000 0.0000000 0.0000000<br>
Ti 0.0000000 0.5000000 0.2500000<br>
O 0.0000000 0.0000000 0.2080000<br>
O 0.0000000 0.0000000 -0.208000<br>
O 0.0000000 0.5000000 0.4580000<br>
O 0.0000000 0.5000000 -0.042000<br>
K_POINTS automatic <br>
4 4 2 1 1 1<br>
<br>
</i></div>
<i>Will you please pointout where the problem i?<br>
</i>
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With Regards,<br>
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<div style="text-align:right">A.Suresh,<br>
</div>
</div>
<div style="text-align:right">Research
Scholar,</div>
</div>
<div style="text-align:right">Madurai
Kamaraj University,<br>
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<div style="text-align:right">Madurai.<br>
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