<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
<title></title>
</head>
<body text="#000000" bgcolor="#ffffff">
dear Sanjeev Gupta<br>
I think you should find what is wrong with your input.<br>
my suggestion is to read the documentation of Abinit and QE and
understand each variable you are setting and how they translate
betwenn the codes. <br>
there used to be an input translator between the two codes that
may still work although has not been used extensively (look in to
qe-forge ->quantum espresso ->files ->QE-ABINIT converter)<br>
it may help to take a simpler system where you have less variable
to test and the incrementally add complexity<br>
good luck<br>
<br>
stefano<br>
<br>
On 05/27/2011 06:19 AM, Sanjeev Gupta wrote:
<blockquote
cite="mid:BANLkTi=j2e1adS2Ep-+DP8UPQbcpUN8P+A@mail.gmail.com"
type="cite">
<pre wrap="">Dear Sir,
Thank you for kind reply.
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.
#********** input file from abinit code......
ndtset 1
acell 5.30 5.30 19.65615823
dilatmx 1.02
toldfe 1.0d-6
#Common data****************
ixc 11
kptopt 1
nshiftk 1
shiftk 0.0 0.0 0.5
ngkpt 6 6 6
ecut 30
ecutsm 0.5
ntime 50
iscf 7
nstep 50
nband 32
angdeg 90 90 120
spgroup 166
brvltt 0
occopt 3
tsmear 0.01
natom 9
typat 1 2 2 1 2 2 1 2 2
ntypat 2
znucl 26 7
xred
-1.8503717077E-17 -1.8503717077E-17 -1.8503717077E-17
...........
............
...........
3.3333333333E-01 6.6666666667E-01 2.2599217437E-01
chkprim 0
#****************************************************************************
1,1 Top
On Fri, May 27, 2011 at 1:16 AM, Stefano de Gironcoli <a class="moz-txt-link-rfc2396E" href="mailto:degironc@sissa.it"><degironc@sissa.it></a>wrote:
</pre>
<blockquote type="cite">
<pre wrap=""> I think the two structures are not the same, or some of the parameters
have non equivalent
values.
stefano
On 05/26/2011 08:50 PM, Sanjeev Gupta wrote:
Dear Sir,
Thanks for reply.
On Thu, May 26, 2011 at 10:23 PM, Stefano de Gironcoli <a class="moz-txt-link-rfc2396E" href="mailto:degironc@sissa.it"><degironc@sissa.it></a> <a class="moz-txt-link-rfc2396E" href="mailto:degironc@sissa.it"><degironc@sissa.it></a>wrote:
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
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.
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
..............................
............
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 class="moz-txt-link-abbreviated" href="mailto:Mobile-9879666643email:guptasanjay_56@yahoo.co.in">Mobile-9879666643email:guptasanjay_56@yahoo.co.in</a>
_______________________________________________
Pw_forum mailing <a class="moz-txt-link-abbreviated" href="mailto:listPw_forum@pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum">listPw_forum@pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum</a>
_______________________________________________
Pw_forum mailing <a class="moz-txt-link-abbreviated" href="mailto:listPw_forum@pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum">listPw_forum@pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum</a>
_______________________________________________
Pw_forum mailing <a class="moz-txt-link-abbreviated" href="mailto:listPw_forum@pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum">listPw_forum@pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum</a>
_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
</pre>
</blockquote>
<pre wrap="">
</pre>
<pre wrap="">
<fieldset class="mimeAttachmentHeader"></fieldset>
_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
</pre>
</blockquote>
<br>
</body>
</html>