Dear Mohammad
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).
This term is expected to be negative, and proportional to the value of
degauss you are using. Which is what you are observing.
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.
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.
greetings - pietro
On 07/02/2017 08:31, mohammadreza hosseini wrote:
Dear all
I am performing optimization of degauss for a MOF structure. As I
decrease degauss, The total energy increases. What is the problem?
Is it possible describe how to obtain proper number for degauss?
Best
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Date: Mon, 06 Feb 2017 12:00:03 +0100
Subject: Pw_forum Digest, Vol 115, Issue 6
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Today's Topics:
1. Re: installation error: linking to Fortran libraries from C
fails (Amel Alhassan)
----------------------------------------------------------------------
Message: 1
Date: Mon, 6 Feb 2017 00:23:35 +0300
From: Amel Alhassan <alhassan.a...@gmail.com
<mailto:alhassan.amel%40gmail.com>>
Subject: Re: [Pw_forum] installation error: linking to Fortran
libraries from C fails
To: PWSCF Forum <pw_forum@pwscf.org <mailto:pw_forum%40pwscf.org>>
Message-ID:
<CA+mzp40G6H-3p6OzF3JccZ=eerb+yhx8vjdv6k6jajjk6aq...@mail.gmail.com
<mailto:EeRB%2BYHX8VJDV6K6jajjk6aQYvw%40mail.gmail.com>>
Content-Type: text/plain; charset="utf-8"
Hello,
I downloaded colorgcc from here
http://packages.ubuntu.com/precise/all/colorgcc/download
Then, I was able to run ./configure successfully.
Then
$ make all
ran for quiet some time and ended with
gfortran -o xspectra.x xspectra.o ./xspectra_mod.o ./radin_mod.o
> ./mygetK.o ./ipoolscatter.o ./lr_sm1_psi.o ./orthoUatwfc_k.o
> ./read_k_points.o ./reset_k_points_and_reinit.o ./paw_gipaw.o
> ./gipaw_module.o ./init_gipaw_1.o ./init_gipaw_2.o \
../../PW/src/libpw.a ../../Modules/libqemod.a -g -pthread
> ../../iotk/src/libiotk.a ../../flib/flib.a ../../clib/clib.a
> ../../flib/ptools.a -llapack -lblas -lfftw3 -lblas
( cd ../../bin ; ln -fs ../XSpectra/src/xspectra.x . )
make[3]: Leaving directory `/home/amel/espresso-5.1.1/XSpectra/src'
make[2]: Leaving directory `/home/amel/espresso-5.1.1/XSpectra'
touch make-xspectra
make[1]: Leaving directory `/home/amel/espresso-5.1.1/install'
I assume there is nothing wrong; unless make[ ] means an error(?!)
I guess I am equipped to do some simulations now :-)
Thank you very much Paolo and Phanikumar Pentyala
Best regards,
Amel
On Sat, Feb 4, 2017 at 8:47 PM, Amel Alhassan
<alhassan.a...@gmail.com <mailto:alhassan.amel%40gmail.com>>
wrote:
> Thank you Paolo for translation :D I couldn't get what was the error
> actually.
>
> Ok, now checking for gcc and colorgcc, it seems like there is gcc
> installed but no colorgcc and I can't even install it.
>
> running
>
>> $ sudo apt-get install colorgcc
>
> I get
>
>> E: Package 'colorgcc' has no installation candidate
>
>
> Can I make espresso use gcc instead? How?
>
> Kind regards,
> Amel
>
>
> On Sat, Feb 4, 2017 at 7:14 PM, Paolo Giannozzi
<p.gianno...@gmail.com <mailto:p.giannozzi%40gmail.com>>
> wrote:
>
>> Out of the hundreds of lines you posted, the only relevant ones:
>>
>> >> /usr/bin/colorgcc -O3 -D__GFORTRAN -D__STD_F95 -D__FFTW3
>> -I../include -c customize_signals.c
>> >>
>> >> make[1]: /usr/bin/colorgcc: Command not found
>>
>> clearly show that you are trying to use "/usr/bin/colorgcc" as C
>> compiler, and that there is no "/usr/bin/colorgcc" in your system
>>
>> Paolo
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum@pwscf.org <mailto:Pw_forum%40pwscf.org>
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Amel Shamseldeen Ali Alhassan
> Lecturer
> Nile College
> Khartoum, Sudan
> +249 915382411
>
--
Amel Shamseldeen Ali Alhassan
Lecturer
Nile College
Khartoum, Sudan
+249 915382411
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