<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div>Two problems:</div><div><br></div><div>1) as the compiler compiler/loader clearly states, it cannot find an object file called "error.o", which it expects to find in the flib/ directory. Compile error.f (or whatever it is called the source file for that that routine) and give it another try.</div><div><br></div><div>2) you are probably a bit too lazy. is it really that difficult to understand what each variable of your input file means and translate them by yourself from the abinig to the qe format? I am sure it won't take more that a few hours of work ...I can assure you that understanding what a code is doing for you is a rewarding experience ...</div><div><br></div><div>SB</div><div><br></div><div>On May 27, 2011, at 9:11 AM, Sanjeev Gupta wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Thanks Gabriele Sclauzero,<div><br></div><div>I tried to do same, but when i compile QE-ABINIT, then i got one error.</div><div><br></div><div><b><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; ">gfortran: /opt/espresso-4</span><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; "></span><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; ">.3/flib/error.o</span><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; "></span><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; ">: No such file or directory</span></b></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><br></font></div><div><font class="Apple-style-span" face="arial, sans-serif">what is problem here.</font></div><div><font class="Apple-style-span" face="arial, sans-serif"><br>
</font></div><div><font class="Apple-style-span" face="arial, sans-serif">Best</font></div><div><font class="Apple-style-span" face="arial, sans-serif"><br></font><br><div class="gmail_quote">On Fri, May 27, 2011 at 12:14 PM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div style="word-wrap:break-word">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" target="_blank">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><div><div></div><div class="h5"><br><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" target="_blank">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><br>
<br>
On 05/26/2011 08:50 PM, Sanjeev Gupta wrote:
</div></div><blockquote type="cite"><div><div></div><div>
<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>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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<pre></pre>
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<div><span style="color:rgb(126, 126, 126);font-size:16px;font-style:italic"><br>§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div>
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<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me/">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div></div><div><font class="Apple-style-span" color="#0023E9" size="3"><br></font></div></span><br class="Apple-interchange-newline">
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