[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
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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 
[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
>> ___
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>>
>
>
>
> --
> 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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Re: [Pw_forum] A possible bug in epsilon.f90

[Jia Chen]

Hi Marton,

Yes, I am aware of that. I think there is a issue with nspin=2, nspin=1 is
totally fine.

On Mon, Feb 6, 2017 at 11:15 PM, Marton  wrote:

> Hi Jia,
>
> I don't think there is a bug there. If you go a few lines above in the
> same file, you find, for example:
>
>  IF ( nspin == 1) full_occ = 2.0d0
>
> which means that full_occ takes care of the occupations.
>
> HTH
>
> Marton Voros
>
> --
> Aneesur Rahman Fellow
> Materials Science Division
> Argonne National Laboratory
>
>
> On Mon, Feb 6, 2017 at 3:27 PM, Jia Chen  wrote:
>
>> Dear All,
>>
>> I am suspicious that a bud exit in epsilon.f90 qe-6.0. The check of nbnd:
>> ===
>> IF ( REAL(nbnd,DP)*full_occ <= nelec ) CALL errore('epsilon', 'bad band
>> number', 1)
>> ===
>> I think it should be:
>> REAL(nbnd,DP)*full_occ <= nelec/2.0
>>
>> Let me know if I missed something...
>>
>> Cheers
>> Jia
>>
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>
>
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Re: [Pw_forum] Calculation of electron-phonon interaction coefficients

[Krishnamohan]

Please see this paper: https://arxiv.org/abs/cond-mat/0504077

It contains a good description of the QE implementation of electron-phonon
calculation from DFPT.

The second step can save a lot of computational time. This method is
described in the paper mentioned above


On Sat, Jan 28, 2017 at 8:52 PM, Caloma Trumica  wrote:

> Dear All,
>
> I have two questions regarding the calculations of electron-phonon
> interaction coefficients as described in the user guide:
>
> http://www.quantum-espresso.org/wp-content/uploads/Doc/ph_
> user_guide/node9.html
>
> 1. Is the second step, i.e. the step using a coarse k-point grid for SCF
> calculations necessary?
>
> 2. Setting nq1, nq2, and nq3 in an input file leads to a different q-point
> coordinates from that generated by the kpoints.x program. Shouldn't the
> resulting coordinates be the same?
>
> Thanks!
>
> Andy (Ohio State U, Physics Department)
>
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-- 
*Krishnamohan Thekkepat*
*Research Associate*
*Indo-Korea Science and Technology Center, Bangalore, India*

“We shall not cease from exploration, and the end of all our exploring will
be to arrive where we started and know the place for the first time.”- T.S
Eliot
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Re: [Pw_forum] A possible bug in epsilon.f90

[Marton]

Hi Jia,

I don't think there is a bug there. If you go a few lines above in the same
file, you find, for example:

 IF ( nspin == 1) full_occ = 2.0d0

which means that full_occ takes care of the occupations.

HTH

Marton Voros

--
Aneesur Rahman Fellow
Materials Science Division
Argonne National Laboratory


On Mon, Feb 6, 2017 at 3:27 PM, Jia Chen  wrote:

> Dear All,
>
> I am suspicious that a bud exit in epsilon.f90 qe-6.0. The check of nbnd:
> ===
> IF ( REAL(nbnd,DP)*full_occ <= nelec ) CALL errore('epsilon', 'bad band
> number', 1)
> ===
> I think it should be:
> REAL(nbnd,DP)*full_occ <= nelec/2.0
>
> Let me know if I missed something...
>
> Cheers
> Jia
>
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[Pw_forum] would like to plot electron density along negative x-axis

[gangotri dey]

Hello all,

I would like to plot a 2D electron density of a MOF structure along the xz
plane and have the x axis as the negative plane.  I am using iflag=2 and
output format=8 as described in the manual. I was wondering how I can
change my e1(1),e1(2),e1(3) etc values to reflect that please?


*Thank you*

*Gangotri Dey*
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[Pw_forum] A possible bug in epsilon.f90

[Jia Chen]

Dear All,

I am suspicious that a bud exit in epsilon.f90 qe-6.0. The check of nbnd:
===
IF ( REAL(nbnd,DP)*full_occ <= nelec ) CALL errore('epsilon', 'bad band
number', 1)
===
I think it should be:
REAL(nbnd,DP)*full_occ <= nelec/2.0

Let me know if I missed something...

Cheers
Jia
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[Pw_forum] Fwd: Calculation of electron-phonon interaction coefficients

[Caloma Trumica]

Dear All,

I have two questions regarding the calculations of electron-phonon
interaction coefficients as described in the user guide:

http://www.quantum-espresso.org/wp-content/uploads/Doc/ph_
user_guide/node9.html

1. Is the second step, i.e. the step using a coarse k-point grid for SCF
calculations necessary?

2. Setting nq1, nq2, and nq3 in an input file leads to a different q-point
coordinates from that generated by the kpoints.x program. Shouldn't the
resulting coordinates be the same?

Thanks!

Andy (Ohio State U, Physics Department)
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