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<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: pw_forum-request@pwscf.org<br />
To: pw_forum@pwscf.org<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 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 href="mailto:pw_forum%40pwscf.org">
pw_forum@pwscf.org</a>><br />
Message-ID:<br />
<CA+mzp40G6H-3p6OzF3JccZ=<a
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 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
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
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 href="mailto:Pw_forum%40pwscf.org">Pw_forum@pwscf.org</a><br />
>> <a 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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