[Pw_forum] Dr. Eyvaz Isaev

Fri Mar 2 12:18:56 CET 2012

Oh God ..........
So Sad on the death of Dr. Eyvaz Isaev. 

Muhammad Zafar

PhD Scholar

Department of Physics

The Islamia University of Bahawalpur,Pakistan

--- On Fri, 3/2/12, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote:

From: pw_forum-request at pwscf.org <pw_forum-request at pwscf.org>
Subject: Pw_forum Digest, Vol 57, Issue 4
To: pw_forum at pwscf.org
Date: Friday, March 2, 2012, 1:42 PM

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Today's Topics:

   1. Error in using bands_FS.x to get Fermi surface, (Chan-Woo Lee)
   2. Re: Error in using bands_FS.x to get Fermi surface, (GAO Zhe)
   3. Eyvaz Isaev (Paolo Giannozzi)
   4. Re: Hartree calculations for small molecules
      (Seyed Javad Hashemifar)

----------------------------------------------------------------------

Message: 1
Date: Thu, 1 Mar 2012 22:08:12 -0500
From: "Chan-Woo Lee" <cwandtj at gmail.com>
Subject: [Pw_forum] Error in using bands_FS.x to get Fermi surface,
To: <pw_forum at pwscf.org>
Message-ID: <000f01ccf821$b57a6b90$206f42b0$@gmail.com>
Content-Type: text/plain; charset="us-ascii"

Dear QE developers and users,

I am trying to get Fermi surface using kvecs_FS.x and bands_FS.x. I have
followed example08 and have succeeded to get K-points using kvecs_FS.x.
However, I got following error message when I execute bands_FS.x:

At line 230 of file bands_FS.f90

Fortran runtime error: Bad real number in item 13 of list input

Line 230 of bands_FS.f90 is about reading spin-up energies.. But I have no
idea why the code is not working. FYI, I added my input files for kvecs_FS.x
and bands_FS.x:

kvecs_FS.in:

0.317093  0.00  0.00

0.00  0.317093  0.00

0.00  0.00  0.317093

12  12  12

CWrium

input_FS.in:

10 14

22.8158

CWrium

12 12 12

0.317093  0.00  0.00

0.00  0.317093  0.00

0.00  0.00  0.317093

Here, 10 14 are min. and max. band no. (no. of bands for my SCF calc. is
20), and 22.8158 is Fermi energy. 

Again, your help will truly be appreciated. I cc'ed Dr. Eyvaz Isaev who is
the author of the two codes. 

Sincerely,

Chan-Woo

-------
Chan-Woo Lee, Ph.D.

Postdoctoral Research Associate

Department of Chemistry
University of Pennsylvania
231 South 34th Street
Philadelphia, PA 19104-6323 
Phone: 1-215-898-3564 (Office)

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Message: 2
Date: Fri, 2 Mar 2012 13:02:12 +0800 (CST)
From: "GAO Zhe" <flux_ray12 at 163.com>
Subject: Re: [Pw_forum] Error in using bands_FS.x to get Fermi
    surface,
To: pw_forum at pwscf.org
Message-ID: <437a2cf1.1af57.135d1c969fe.Coremail.flux_ray12 at 163.com>
Content-Type: text/plain; charset="gbk"

I checked the code of bands_FS.f90, and found like this:
        open(12,file='input_FS')

        read(12,*) n_start, n_last
        read(12,*) E_fermi
        read(12,*) sysname
        read(12,*) na,nb, nc
        read(12,*) x(1),x(2),x(3)
        read(12,*) y(1),y(2),y(3)
        read(12,*) z(1),z(2),z(3)
So I am just wondering whether it can work well, if you change your input file name as "input_FS", and run only by the command bands_FS.x < CWrium.fs.in > CWrium.fs.out, where CWrium.fs.in is a nscf calculation input file with the K_Points obtained by kvec_FS.x.
The more ditailed process is in example 08.

--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea

At 2012-03-02 11:08:12,"Chan-Woo Lee" <cwandtj at gmail.com> wrote:

Dear QE developers and users,

I am trying to get Fermi surface using kvecs_FS.x and bands_FS.x. I have followed example08 and have succeeded to get K-points using kvecs_FS.x. However, I got following error message when I execute bands_FS.x:

At line 230 of file bands_FS.f90

Fortran runtime error: Bad real number in item 13 of list input

Line 230 of bands_FS.f90 is about reading spin-up energies?. But I have no idea why the code is not working. FYI, I added my input files for kvecs_FS.x and bands_FS.x:

kvecs_FS.in:

0.317093  0.00  0.00

0.00  0.317093  0.00

0.00  0.00  0.317093

12  12  12

CWrium

input_FS.in:

10 14

22.8158

CWrium

12 12 12

0.317093  0.00  0.00

0.00  0.317093  0.00

0.00  0.00  0.317093

Here, 10 14 are min. and max. band no. (no. of bands for my SCF calc. is 20), and 22.8158 is Fermi energy.

Again, your help will truly be appreciated. I cc?ed Dr. Eyvaz Isaev who is the author of the two codes.

Sincerely,

Chan-Woo

-------
Chan-Woo Lee, Ph.D.

Postdoctoral Research Associate

Department of Chemistry
University of Pennsylvania
231 South 34th Street
Philadelphia, PA 19104-6323
Phone: 1-215-898-3564 (Office)

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Message: 3
Date: Fri, 02 Mar 2012 08:44:11 +0100
From: Paolo Giannozzi <giannozz at democritos.it>
Subject: [Pw_forum] Eyvaz Isaev
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <1330674251.26056.5.camel at fe12lx.fisica.uniud.it>
Content-Type: text/plain

I have the regret to announce that Prof. Dr. Eyvaz Isaev, 
author of QHA and PlotPhon packages, passed away on Sept.11, 2011

P.
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

------------------------------

Message: 4
Date: Fri, 2 Mar 2012 12:06:27 +0330
From: Seyed Javad Hashemifar <hashemifar at cc.iut.ac.ir>
Subject: Re: [Pw_forum] Hartree calculations for small molecules
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
    <CAKScr_qk4E4wSbKYFXVa5NMFEPduG=06nActSvPx0VTPdyNDrw at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"

Dear Giuseppe and Paolo
Thank you very much for your kind answers.
I will use the classroom codes of Paolo to provide some Hartree
calculations on Helium atom.
Kind regards
SJ Hashemifar
======================================
Seyed Javad  Hashemifar
Department of Physics, Isfahan University of Technology
84156-83111 Isfahan, Iran
Tel: +98 311 391 2375     Fax:+98 311 3912376
Email:  hashemifar at cc.iut.ac.ir
Group Homepage:      http://cmsgroup.iut.ac.ir
Personal Homepage:  http://hashemifar.iut.ac.ir
---------------------------------------------------------------------------

On Wed, Feb 29, 2012 at 9:00 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> On Wed, 2012-02-29 at 17:26 +0330, Seyed Javad Hashemifar wrote:
>
> > For educational purpose, I am looking for some Hartree calculations
> > on small molecules such as H2.
>
> not sure QE is the right tool for such a simple problem. Here some
> simpler tools:
>   http://www.fisica.uniud.it/~giannozz/Corsi/MQ/mq.html
>
> P.
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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