[Pw_forum] Pw_forum Digest, Vol 47, Issue 8

Thu May 5 12:56:18 CEST 2011

Dear Giovanni,

Thank you very much for your advice.
Mahmud
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> Today's Topics:
>    1. Need help to run on windows using cygwin (Dr. Mahmudur Rahman) 2.
Re: Need help to run on windows using cygwin (Giovanni Cantele) 3.
Imposing  opposite spins (Padmaja Patnaik)
>    4. Re: Imposing opposite spins (Arles V. Gil Rebaza)
>    5.  using wf_collect only for a few bands (J. D. Burton)
>    6. Cohesive Energy of N2 molecule (Izaak Williamson)
> ----------------------------------------------------------------------
Message: 1
> Date: Tue, 3 May 2011 18:37:39 +0800
> From: "Dr. Mahmudur Rahman" <mahmud at science.upm.edu.my>
> Subject: [Pw_forum] Need help to run on windows using cygwin
> To: pw_forum at pwscf.org
> Message-ID:
> 	<61afecebf655a3755593ad5310da8209.squirrel at science.upm.edu.my>
> Content-Type: text/plain;charset=iso-8859-1
> Dear user,
> I have just downloaded quantum espresso and cygwin (as i am using
windows
> 7). But I do not understand how to run the example. I read the user
guide;
> still cannot make out.
> Best regards,
> Mahmud
> ------------------------------
> Message: 2
> Date: Tue, 3 May 2011 13:12:28 +0200
> From: Giovanni Cantele <giovanni.cantele at spin.cnr.it>
> Subject: Re: [Pw_forum] Need help to run on windows using cygwin To:
PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <43EDD80C-8925-4C7F-9720-A9CCBCA83177 at spin.cnr.it>
> Content-Type: text/plain; charset="us-ascii"
> On May 3, 2011, at 12:37 PM, Dr. Mahmudur Rahman wrote:
>> Dear user,
>> I have just downloaded quantum espresso and cygwin (as i am using windows
>> 7). But I do not understand how to run the example. I read the user guide;
>> still cannot make out.
>> Best regards,
>> Mahmud
> how to run examples is explained here:
> http://www.quantum-espresso.org/user_guide/node13.html
> But from your message it is not clear why you didn't manage to run. Did
you get some error message?
> Was your installation successful (namely, did you build working
> executable? have a look to the
> Quantum-ESPRESSO/espresso-x.y.z/bin directory)? If so, you need to set
some environment variables
> under cygwin according to what explained in the above link:
> BIN_DIR: directory where executables reside
> PSEUDO_DIR: directory where pseudopotential files reside
> TMP_DIR: directory to be used as temporary storage area
> On the side, although you should be able to easily install and make
running Quantum-ESPRESSO
> under cygwin + Windows, I would strongly suggest to try (if you have
time)
> the much better, faster, friendly,
> totally free, beautifully looking Linux operating system. You can
download
> a live CD (just to try before installing it)
> from www.ubuntu.com.
> Giovanni
> --
> **** PLEASE NOTICE THE NEW E-MAIL ADDRESS: giovanni.cantele at spin.cnr.it
Giovanni Cantele, PhD
> CNR-SPIN and Dipartimento di Scienze Fisiche
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> Phone: +39 081 676910 - Fax:   +39 081 676346
> Skype contact: giocan74
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>                      http://www.nanomat.unina.it
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> Message: 3
> Date: Tue, 3 May 2011 13:17:31 +0100 (BST)
> From: Padmaja Patnaik <padmaja_patnaik at yahoo.co.uk>
> Subject: [Pw_forum] Imposing  opposite spins
> To: pw_forum at pwscf.org
> Message-ID: <521957.84265.qm at web28506.mail.ukl.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
> Hi All
> I want to do calculations on a supercell where I am adding two impurity
atoms of the same kind at two different places. I want to make sure that
these two atoms are in opposite spins. how can I format the input file
to
> achieve this condition. And also if somebody knows any software which
can
> plot the atomic structure along with the spins direction then please let
me know.
> Thanking you in advance.
> Regards
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
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> Message: 4
> Date: Tue, 3 May 2011 10:14:48 -0300
> From: "Arles V. Gil Rebaza" <arvifis at gmail.com>
> Subject: Re: [Pw_forum] Imposing opposite spins
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <BANLkTikAP8ri=fVR3xyqGmk4wqz-iRP7zA at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"
> Hi Padmaja, you need write in the input file the next variables: &system
> starting_magnetization(1) =  0.00
> starting_magnetization(2) =  0.00
> starting_magnetization(3) =  0.00
> -....
> starting_magnetization(i) =  1.00,
> starting_magnetization(j) = -1.00,
> where "i" and "j" is the number of the two impurity atoms, although in
different spin direccion. If the other atoms in your supercell aren't
magnetics, just write 0.0. Furthermore, you have to write twice the
pseudopotential belonging to the impurity. For example:
> ATOMIC_SPECIES
> ......
> ........
>  Fe1  55.845  Fe.pbe-paw_kj.UPF
>  Fe2  55.845  Fe.pbe-paw_kj.UPF
> Best.
> Arles V. Gil Rebaza
> Instituto de F?sica de La Plata
> La Plata - Argentina
> 2011/5/3 Padmaja Patnaik <padmaja_patnaik at yahoo.co.uk>
>> Hi All
>> I want to do calculations on a supercell where I am adding two impurity
atoms of the same kind at two different places. I want to make sure
that
>> these two atoms are in opposite spins. how can I format the input file to
>> achieve this condition. And also if somebody knows any software which can
>> plot the atomic structure along with the spins direction then please
let
>> me
>> know.
>> Thanking you in advance.
>> Regards
>> Padmaja Patnaik
>> Research Scholar
>> Dept of Physics
>> IIT Bombay
>> Mumbai, India
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
> --
> ###--------->   Arles V.   <---------###
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------------------------------
> Message: 5
> Date: Tue, 3 May 2011 10:36:15 -0500
> From: "J. D. Burton" <jdburton1 at gmail.com>
> Subject: [Pw_forum]  using wf_collect only for a few bands
> To: <pw_forum at pwscf.org>
> Message-ID: <052e01cc09a7$d7ad50b0$8707f210$@gmail.com>
> Content-Type: text/plain; charset="us-ascii"
> Dear All,
> Is there a way to use the 'wf_collect' to save wavefunctions ONLY for a few
> bands at each k-point, say +/- 1eV around the Fermi energy? I am trying
to
> plot k-resolved LDOS on a fine k-grid to image the Fermi surface of a
2-D
> heterostructure, but saving ALL the wavefunctions takes way too much
disk
> space and my cluster administrator starts barking at me.
> I've looked in the code and I might be able to figure out how to do it
in
> a
> very ad hoc way, but I'm wondering if anyone has a quicker solution.
Cheers,
> J. D.
> ************************************
> J. D. Burton, Ph.D.
> jdburton1 at gmail.com
> Research Assistant Professor
> University of Nebraska Lincoln
> Physics and Astronomy
> Office Ph. (402) 472 2499
> Mobile Ph. (402) 419 9918
> 310A Jorgensen Hall
> CV: http://tinyurl.com/2avltsc
> ************************************
> "The job of a scientist is to generate wrong ideas as fast as possible."
-- Murray Gell-Mann
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> Message: 6
> Date: Tue, 3 May 2011 09:54:14 -0700 (PDT)
> From: Izaak Williamson <izaakw89 at yahoo.com>
> Subject: [Pw_forum] Cohesive Energy of N2 molecule
> To: pw_forum at pwscf.org
> Message-ID: <974606.12674.qm at web43416.mail.sp1.yahoo.com>
> Content-Type: text/plain; charset="us-ascii"
> Dear all,
> I am trying to calculate the cohesive energy of the N2 molecule using
the
> attached input file (relax.in) and am getting a value of -16.57 eV. I
use
> DFT
> with GGA and the pseudo-potential N.pbe-rrkjus.UPF. Other work [Fuchs
et.
> al.,
> Phys. Rev. B 65, (2002)245212] has performed similar calculations and
obtained
> values ~10.5 eV. They even list an experimental value of 9.76 eV. Why is my
> value so much higher? Is there anything in my input file that could be
giving
> inaccurate results? Is it my pseudo-potential that is causing this problem?
> Thanks for any help.
> --
> Izaak Williamson
> Research Assistant
> Physics Department
> Boise State University
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> End of Pw_forum Digest, Vol 47, Issue 8
> ***************************************

-- 
Dr. Mahmudur Rahman
Senior Lecturer
Department of Physics
Faculty of Science
University Putra Malaysia
43400 UPM Serdang
Selangor
MALAYSIA
Tel:+60-3-8946-6683
Mobile Phone:+60-173369047
Fax:+60-3-8945-4454
Email:mahmud at science.upm.edu.my