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<p>In the dftd3.f of dftd3.tgz for V3.2 Rev 0 at</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3">https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3</a></p>
<p><br>
</p>
<p>the lines 1531 - 1538 are:<br>
</p>
<br>
! read parameter file from home directory<br>
call system('<font color="#009900">hostname</font> >
.tmpx')<br>
open(unit=43,file='.tmpx')<br>
read(43,'(a)')<font color="#009900">ftmp</font><br>
close(43,status='delete')<br>
call get_environment_variable("HOME", homedir)<br>
write (*,*) trim(homedir)<br>
write(dtmp,'(a,''/<font color="#ff0000">.dftd3par.</font>'',a)')trim(homedir),trim(<font
color="#009900">ftmp</font>) <br>
<br>
In line 1538, it looks like it reads <font color="#ff0000">.dftd3par.</font><font
color="#009900">localhost</font> and not 8.dftd3par.localhost.<br>
<br>
The man.pdf in at the "Short documentation of the program" link on
the same page has:<br>
<br>
s6 a1 s8 a2 alpha6 version<br>
for BJ-damping (version = 4).<br>
<br>
Should your .dftd3par.localhost be something like:<br>
<br>
1 0.538 5.42 4.4752 0 4<br>
<br>
where<br>
<br>
s6 = 1<br>
a1 = 0.538<br>
s8 = 5.42<br>
a2 = 4.4752 (? [
<a class="moz-txt-link-freetext" href="https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/functionalsbj">https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/functionalsbj</a>
])<br>
alpha = 0 (not used)<br>
version = 4<br>
<br>
Perhaps, check the case.scfdftd3 file. The lines 672 - 678 of
dftd3.f are:<br>
<br>
if((version.eq.4).or.(version.eq.6))then<br>
write(*,'('' s6 :'',f10.4)') s6 <br>
write(*,'('' s8 :'',f10.4)') s18 <br>
write(*,'('' a1 :'',f10.4)') rs6 <br>
write(*,'('' a2 :'',f10.4)') rs18 <br>
write(*,'('' k1-k3 :'',3f10.4)') k1,k2,k3 <br>
endif<br>
<br>
It looks like those lines might be outputting the values to the
standard output (or the case.scfdftd3 file with x dftd3) that were
read in .dftd3par.localhost. If so, that could be used to verify
that the values inputted were read correctly by the dftd3 program.<br>
<br>
<div class="moz-cite-prefix">On 12/26/2017 10:36 PM, Osama Yassin
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:DB6PR10MB16239FDE450345F24FEF4A52C8070@DB6PR10MB1623.EURPRD10.PROD.OUTLOOK.COM">
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<p style="margin-top:0;margin-bottom:0">Dear Prof Tran</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">I created the file
.dftd3par.localhost (localhost is my hostname) and placed it
in my home directory. However, dftd3 stops with error after
lapw0. You mentioned in your email that the name name has to
be "<font size="2"><span style="font-size:11pt;">8.dftd3par.hostname</span></font>".
Is the number "8" is a typo or it has to be there?!.</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">I understand that the
file is a free format and the parameters are to be in the
following sequence (for BJ)</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">1 0.538 0 5.42 4</p>
<p style="margin-top:0;margin-bottom:0">where:<br>
</p>
<p style="margin-top:0;margin-bottom:0">s6=1<br>
</p>
<p style="margin-top:0;margin-bottom:0">a1= 0.538</p>
<p style="margin-top:0;margin-bottom:0">s8=05.42<br>
</p>
<p style="margin-top:0;margin-bottom:0">a2=version</p>
<p style="margin-top:0;margin-bottom:0">alpha is not used<br>
</p>
<p style="margin-top:0;margin-bottom:0">What is wrong with me?</p>
<p style="margin-top:0;margin-bottom:0">Osama<br>
</p>
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