[Pw_forum] degauss opt

[mohammadreza hosseini]

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
-----Original Message-----
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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.amel at 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 at pwscf.org [mailto:pw_forum%40pwscf.org]>
Message-ID:
   <CA+mzp40G6H-3p6OzF3JccZ=EeRB+YHX8VJDV6K6jajjk6aQYvw at 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 
[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.amel at 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.giannozzi at 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 at pwscf.org [mailto:Pw_forum%40pwscf.org]
>> http://pwscf.org/mailman/listinfo/pw_forum 
[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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