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<p>Dear Mohammad<br>
</p>
<p>When you perform a calculation with smearing your variational
total energy has an additional term which in the final PW summary
of contributions to total energies is labeled (-TS). <br>
</p>
<p>This term is expected to be negative, and proportional to the
value of degauss you are using. Which is what you are observing.
<br>
</p>
<p>The appropriate value for degauss depends on the precision you
need for total energy and on how many k-points you can afford to
use in your calculation. <br>
</p>
<p>You should chose a value of degauss for which the absolute value
of the -TS contribution is smaller than the precision you need to
achieve. On the other hand the smaller the value of degauss you
use, the denser will be the needed k-point mesh to reach
convergence.</p>
<p>greetings - pietro <br>
</p>
<br>
<div class="moz-cite-prefix">On 07/02/2017 08:31, mohammadreza
hosseini wrote:<br>
</div>
<blockquote cite="mid:WC20170207073141.600217@Modares.ac.ir"
type="cite">
<div style="font-size: 13.3333px; font-family: tahoma; color:
rgb(0, 0, 0); font-weight: 400; font-style: normal;"> </div>
<div style="font-family: tahoma; color: rgb(0, 0, 0); font-size:
13.3333px; font-weight: 400; font-style: normal;">
<div>Dear all</div>
<div> </div>
<div>I am performing optimization of degauss for a MOF
structure. As I decrease degauss, The total energy increases.
What is the problem?</div>
<div>Is it possible describe how to obtain proper number for
degauss?</div>
<div> </div>
<div> </div>
<div>Best</div>
<blockquote style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px;
MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid;
MARGIN-RIGHT: 0px">-----Original Message-----<br>
From: <a class="moz-txt-link-abbreviated" href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br>
To: <a class="moz-txt-link-abbreviated" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Date: Mon, 06 Feb 2017 12:00:03 +0100<br>
Subject: Pw_forum Digest, Vol 115, Issue 6<br>
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Today's Topics:<br>
<br>
1. Re: installation error: linking to Fortran libraries
from C<br>
fails (Amel Alhassan)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Mon, 6 Feb 2017 00:23:35 +0300<br>
From: Amel Alhassan <<a moz-do-not-send="true"
href="mailto:alhassan.amel%40gmail.com">
alhassan.amel@gmail.com</a>><br>
Subject: Re: [Pw_forum] installation error: linking to
Fortran<br>
libraries from C fails<br>
To: PWSCF Forum <<a moz-do-not-send="true"
href="mailto:pw_forum%40pwscf.org">
pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CA+mzp40G6H-3p6OzF3JccZ=<a moz-do-not-send="true"
href="mailto:EeRB%2BYHX8VJDV6K6jajjk6aQYvw%40mail.gmail.com">
EeRB+YHX8VJDV6K6jajjk6aQYvw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hello,<br>
<br>
I downloaded colorgcc from here<br>
<br>
<a moz-do-not-send="true"
href="http://packages.ubuntu.com/precise/all/colorgcc/download"
target="_blank">http://packages.ubuntu.com/precise/all/colorgcc/download</a>
<br>
<br>
Then, I was able to run ./configure successfully.<br>
<br>
Then<br>
<br>
$ make all<br>
<br>
<br>
ran for quiet some time and ended with<br>
<br>
gfortran -o xspectra.x xspectra.o ./xspectra_mod.o
./radin_mod.o<br>
> ./mygetK.o ./ipoolscatter.o ./lr_sm1_psi.o
./orthoUatwfc_k.o<br>
> ./read_k_points.o ./reset_k_points_and_reinit.o
./paw_gipaw.o<br>
> ./gipaw_module.o ./init_gipaw_1.o ./init_gipaw_2.o \<br>
<br>
../../PW/src/libpw.a ../../Modules/libqemod.a -g -pthread<br>
> ../../iotk/src/libiotk.a ../../flib/flib.a
../../clib/clib.a<br>
> ../../flib/ptools.a -llapack -lblas -lfftw3 -lblas<br>
<br>
( cd ../../bin ; ln -fs ../XSpectra/src/xspectra.x . )<br>
<br>
make[3]: Leaving directory
`/home/amel/espresso-5.1.1/XSpectra/src'<br>
<br>
make[2]: Leaving directory
`/home/amel/espresso-5.1.1/XSpectra'<br>
<br>
touch make-xspectra<br>
<br>
make[1]: Leaving directory
`/home/amel/espresso-5.1.1/install'<br>
<br>
<br>
<br>
<br>
I assume there is nothing wrong; unless make[ ] means an
error(?!)<br>
<br>
I guess I am equipped to do some simulations now :-)<br>
<br>
Thank you very much Paolo and Phanikumar Pentyala<br>
<br>
Best regards,<br>
Amel<br>
<br>
On Sat, Feb 4, 2017 at 8:47 PM, Amel Alhassan <<a
moz-do-not-send="true"
href="mailto:alhassan.amel%40gmail.com">alhassan.amel@gmail.com</a>><br>
wrote:<br>
<br>
> Thank you Paolo for translation :D I couldn't get what
was the error<br>
> actually.<br>
><br>
> Ok, now checking for gcc and colorgcc, it seems like
there is gcc<br>
> installed but no colorgcc and I can't even install it.<br>
><br>
> running<br>
><br>
>> $ sudo apt-get install colorgcc<br>
><br>
> I get<br>
><br>
>> E: Package 'colorgcc' has no installation
candidate<br>
><br>
><br>
> Can I make espresso use gcc instead? How?<br>
><br>
> Kind regards,<br>
> Amel<br>
><br>
><br>
> On Sat, Feb 4, 2017 at 7:14 PM, Paolo Giannozzi <<a
moz-do-not-send="true"
href="mailto:p.giannozzi%40gmail.com">p.giannozzi@gmail.com</a>><br>
> wrote:<br>
><br>
>> Out of the hundreds of lines you posted, the only
relevant ones:<br>
>><br>
>> >> /usr/bin/colorgcc -O3 -D__GFORTRAN
-D__STD_F95 -D__FFTW3<br>
>> -I../include -c customize_signals.c<br>
>> >><br>
>> >> make[1]: /usr/bin/colorgcc: Command not
found<br>
>><br>
>> clearly show that you are trying to use
"/usr/bin/colorgcc" as C<br>
>> compiler, and that there is no "/usr/bin/colorgcc"
in your system<br>
>><br>
>> Paolo<br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
>> <a moz-do-not-send="true"
href="mailto:Pw_forum%40pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
>><br>
><br>
><br>
><br>
> --<br>
> Amel Shamseldeen Ali Alhassan<br>
> Lecturer<br>
> Nile College<br>
> Khartoum, Sudan<br>
> +249 915382411<br>
><br>
<br>
<br>
<br>
--<br>
Amel Shamseldeen Ali Alhassan<br>
Lecturer<br>
Nile College<br>
Khartoum, Sudan<br>
+249 915382411<br>
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