<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<font face="Times New Roman">Ok, thanks. I know see in the WIEN2k
usersguide [1] for the NEWT method that the friction parameter ETA
should effect the speed of movement when the atom is moving by the
non-zero steps sizes Delta(1), Delta(2), and/or Delta(3) of the
input values:</font><br>
<br>
<font face="Times New Roman">Delta(1) Delta(2) Delta(3) ETA</font><br>
<br>
<font face="Times New Roman">[1]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a>
(Section "8.15.3 Input" on page 174 of the WIEN2k </font><font
face="Times New Roman"><font face="Times New Roman">17.1
usersguide</font>)</font><br>
<font face="Times New Roman">[2]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Optimization-Notes.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Optimization-Notes.pdf</a></font><br>
<br>
<div class="moz-cite-prefix">On 8/4/2017 1:22 AM, Peter Blaha wrote:<br>
</div>
<blockquote type="cite"
cite="mid:69fb56bd-a372-6113-2b6c-f4f28d37a2d9@theochem.tuwien.ac.at">It
is NOT a divisor ! (does not make sense here). Depending on the
method the 4th value is not used or is eg. a friction term for
damped newton dynamics.
<br>
<br>
On 08/04/2017 02:26 AM, Gavin Abo wrote:
<br>
<blockquote type="cite">Currently too lazy to check, are the data
values x y z div (where div is
<br>
the divisor)?
<br>
<br>
So (x y z)/div:
<br>
<br>
0.0. 0.0 0.0 0.0 => (0, 0, 0)/0 = undefined [1] <- If it
is not giving a
<br>
divide by zero error [2], it sounds like the code is able to
handle it
<br>
and may be setting any of these divisions to 0.
<br>
<br>
0.0. 0.0 0.0 1.0 => (0, 0, 0)/1 = (0, 0, 0) <- This may be
safer to use.
<br>
<br>
[1] <a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Division_by_zero">https://en.wikipedia.org/wiki/Division_by_zero</a>
<br>
<br>
[2]
<br>
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/392791">https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/392791</a>
<br>
<br>
On 8/3/2017 9:26 AM, fatima DFT wrote:
<br>
<blockquote type="cite">Thank you very much Sir.
<br>
I feel relax now.
<br>
I did a heavy calculation using 0.0. 0.0 0.0 0.0 instead of
0.0. 0.0
<br>
0.0 1.0
<br>
<br>
So I was worried to repeat the calculation by fixing the
position with
<br>
0.0. 0.0 0.0 1.0.
<br>
<br>
On Thu, Aug 3, 2017 at 8:31 PM, Laurence Marks
<br>
<<a class="moz-txt-link-abbreviated" href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>
<a class="moz-txt-link-rfc2396E" href="mailto:L-marks@northwestern.edu"><mailto:L-marks@northwestern.edu></a>> wrote:
<br>
<br>
Inlined
<br>
<br>
On Thu, Aug 3, 2017 at 9:49 AM, fatima DFT
<<a class="moz-txt-link-abbreviated" href="mailto:fatimadft5@gmail.com">fatimadft5@gmail.com</a>
<br>
<a class="moz-txt-link-rfc2396E" href="mailto:fatimadft5@gmail.com"><mailto:fatimadft5@gmail.com></a>> wrote:
<br>
<br>
Dear Prof. Peter, Oleg and Marks,
<br>
<br>
I have two queries for case.inM
<br>
<br>
First:
<br>
<br>
I stuck on case.inM file where I want to fix the
positions of
<br>
the heavier atom for which I do not want to relax the
structure.
<br>
<br>
<br>
A comment: fixing atoms does not do what people think, in
general
<br>
it does not make the convergence of QM methods faster (it
can for
<br>
CG). The convergence depends upon the number and density
of the
<br>
elastic eigenvectors (PORT) and the elastic-electronic
system
<br>
(MSR1a).
<br>
<br>
<br>
In one thread Prof Peter
<br>
<a class="moz-txt-link-rfc2396E" href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg03285.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=lMntW40NGNoDrUMHYVU-vXvlVw2pGHikT4XpBt9gMhU&s=-6101yYtzjIzQWcsyC0Zc5AQTUAs08Rf0kz5Ifefu7I&e="><https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg03285.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=lMntW40NGNoDrUMHYVU-vXvlVw2pGHikT4XpBt9gMhU&s=-6101yYtzjIzQWcsyC0Zc5AQTUAs08Rf0kz5Ifefu7I&e=></a><br>
mentioned keeping 0 0 0 0 in the respective row of
atom that I
<br>
want to constrain. But this four zeros means the
entire line
<br>
should be zero
<br>
<br>
0.0 0.0 0.0 0.0 #Atom 1 Generated by pairhess
>>> Say
<br>
it is for La atom.
<br>
<br>
As per Prof Marks
<br>
<a class="moz-txt-link-rfc2396E" href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg12403.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=lMntW40NGNoDrUMHYVU-vXvlVw2pGHikT4XpBt9gMhU&s=0fcEvAFHmpT7ZahxBQYrqD0Xr0DEsgKPFE0Nk-fLeLM&e="><https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg12403.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=lMntW40NGNoDrUMHYVU-vXvlVw2pGHikT4XpBt9gMhU&s=0fcEvAFHmpT7ZahxBQYrqD0Xr0DEsgKPFE0Nk-fLeLM&e=></a>and<br>
Prof. Oleg
<br>
<a class="moz-txt-link-rfc2396E" href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg01858.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=lMntW40NGNoDrUMHYVU-vXvlVw2pGHikT4XpBt9gMhU&s=GJxC2Mi9-Fts6rULojSPz0X_acMQL2Oe5Ie7WXILcr0&e="><https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg01858.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=lMntW40NGNoDrUMHYVU-vXvlVw2pGHikT4XpBt9gMhU&s=GJxC2Mi9-Fts6rULojSPz0X_acMQL2Oe5Ie7WXILcr0&e=></a><br>
<br>
The only first three number should be zero
<br>
<br>
0.0 0.0 0.0 1.0 #Atom 1 Generated by pairhess
<br>
<br>
Could you please clear my doubt that:
<br>
<br>
How the results will differ if I will use "0.0 0.0 0.0
0.0
<br>
#Atom 1 Generated by pairhess" instead of 0.0 0.0
0.0 1.0 ?
<br>
<br>
<br>
I am 99% confident that they are equivalent.
<br>
<br>
<br>
Second:
<br>
<br>
If I use "x pairhess" to generate the case.inM then
does it
<br>
copy the case.inM according to the structure files? I
just
<br>
tested it for two different structures and I saw two
different
<br>
kind of case.inM.
<br>
<br>
<br>
Yes, different structures with different symmetries have
different
<br>
symmetry constrained sites so different case.inM.
<br>
<br>
<br>
<br>
Thank you in advance
<br>
<br>
regards
<br>
Fatima
<br>
<br>
<br>
<br>
<br>
--
<br>
Professor Laurence Marks
<br>
"Research is to see what everybody else has seen, and to
think
<br>
what nobody else has thought", Albert Szent-Gyorgi
<br>
<a class="moz-txt-link-abbreviated" href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a>
<br>
<a class="moz-txt-link-rfc2396E" href="http://www.numis.northwestern.edu"><http://www.numis.northwestern.edu></a> ; Corrosion in
4D:
<br>
MURI4D.numis.northwestern.edu
<a class="moz-txt-link-rfc2396E" href="http://MURI4D.numis.northwestern.edu"><http://MURI4D.numis.northwestern.edu></a>
<br>
Partner of the CFW 100% program for gender
<br>
equity, <a class="moz-txt-link-abbreviated" href="http://www.cfw.org/100-percent">www.cfw.org/100-percent</a>
<a class="moz-txt-link-rfc2396E" href="http://www.cfw.org/100-percent"><http://www.cfw.org/100-percent></a>
<br>
Co-Editor, Acta Cryst A
<br>
</blockquote>
</blockquote>
</blockquote>
</body>
</html>