<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Do you know that there is a free tool converting input file from ab-init to PWscf format? You can download it from qe-forge.<div><a href="http://qe-forge.org/frs/?group_id=10">http://qe-forge.org/frs/?group_id=10</a></div><div>I've never used it, but you can give it a try to see if you get the same PWscf input.</div><div><br></div><div>HTH</div><div><br></div><div>GS</div><div><br></div><div><br><div><div>Il giorno 27/mag/2011, alle ore 06.19, Sanjeev Gupta ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear Sir,<br><br>Thank you for kind reply.<br><br>Here i am attaching the input file of ABINIT which gives less pressure for same structure as i have taken in PWSCF (I mentioned in my previous mail). Please look in this matter and suggest me.<br>
<br><br>#********** input file from abinit code...... <br><br>ndtset 1<br>acell 5.30 5.30 19.65615823<br>dilatmx 1.02<br>toldfe 1.0d-6<br>#Common data****************<br>ixc 11<br>kptopt 1<br>
nshiftk 1<br>shiftk 0.0 0.0 0.5<br>ngkpt 6 6 6<br>ecut 30<br>ecutsm 0.5<br>ntime 50<br>iscf 7<br>nstep 50<br>nband 32<br>angdeg 90 90 120<br>spgroup 166<br>brvltt 0<br>occopt 3<br>
tsmear 0.01<br>natom 9<br>typat 1 2 2 1 2 2 1 2 2<br>ntypat 2<br>znucl 26 7<br> xred<br> -1.8503717077E-17 -1.8503717077E-17 -1.8503717077E-17<br> ...........<br>............<br>...........<br> 3.3333333333E-01 6.6666666667E-01 2.2599217437E-01<br>
chkprim 0<br><br><br><br><br>#****************************************************************************<br> 1,1 Top<br>
<br><br><div class="gmail_quote">On Fri, May 27, 2011 at 1:16 AM, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div text="#000000" bgcolor="#ffffff">
I think the two structures are not the same, or some of the
parameters have non equivalent <br>
values.<br>
stefano<div><div></div><div class="h5"><br>
<br>
On 05/26/2011 08:50 PM, Sanjeev Gupta wrote:
</div></div><blockquote type="cite"><div><div></div><div class="h5">
<pre>Dear Sir,
Thanks for reply.
On Thu, May 26, 2011 at 10:23 PM, Stefano de Gironcoli <a href="mailto:degironc@sissa.it" target="_blank"><degironc@sissa.it></a>wrote:
</pre>
<blockquote type="cite">
<pre> with this input the Fe-N distance is some 1.2 A... I'm pretty sure it
cannot be the intended structure
Are you sure the system is not in crystal coordinate ?
stefano
</pre>
</blockquote>
<pre>Yes, its true that while looking from xcrysden particularly the bond
lengths between the Fe-N and N-N but i am very surprised why both ABINIT
and PWSCF code gives such vast Difference in calculated Pressure for the
identical geometry which is not cleared yet. Here the bond lenth Fe-N is
~1.24Ang.
Please Suggest More.
</pre>
<blockquote type="cite">
<pre></pre>
</blockquote>
<pre></pre>
<blockquote type="cite">
<pre></pre>
</blockquote>
<pre></pre>
</div></div><blockquote type="cite">
<pre><div><div></div><div class="h5">On 05/26/2011 04:13 PM, Sanjeev Gupta wrote:
Dear Maxim
Thank for kind reply.
My unit cell is as same in ABINIT as in pwscf in Bohr unit. In addition I
am using the spacegroup 166 (R3(bar)M) space group with conventional unit
cell rather than primitive unit cell the lattice parameter is taken as below
1. for abinit
a=5.359168252 Bohr
b=5.359168252 Bohr
c=20.08294707 Bohr
2. for PWSCF
ibrav=4,
celldm(1) = 5.359168242 Bohr
celldm(3) = 3.7474
Part of my input file is :
PWSCF
&control
calculation = 'scf'
prefix='FeN2',
restart_mode='from_scratch',
outdir='./'
pseudo_dir = '/',
tstress = .true.
tprnfor = .true.
etot_conv_thr = 1.0d-5,
forc_conv_thr = 1.0d-4,
/
&system
ibrav=4,
celldm(1) = 5.359168242,
celldm(3) = 3.7474
nat=9,
ntyp=2,
nosym =.true.,
ecutwfc = 20,
ecutrho=200,
occupations='smearing',
smearing='m-p',
degauss=0.001,
/
&electrons
mixing_mode = "local-TF",
mixing_beta = 0.700000,
conv_thr = 1.0d-10,
/
ATOMIC_SPECIES
Fe 55.845 Fe.pbe-sp-van.UPF
N 14.0067 N.pbe-van_ak.UPF
ATOMIC_POSITIONS
Fe -1.8503717077E-17 -1.8503717077E-17 -1.8503717077E-17
N -1.8503717077E-17 -1.8503717077E-17 4.4000000000E-01
..............................</div></div>............
N 3.3333333333E-01 6.6666666667E-01 2.2666666667E-01
K_POINTS automatic
6 6 6 0 0 0
Best Regards
Sanjay D. Gupta
Research Fellow
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, <a href="mailto:Mobile-9879666643email:guptasanjay_56@yahoo.co.in" target="_blank">Mobile-9879666643email:guptasanjay_56@yahoo.co.in</a>
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