Re: [Pw_forum] Finding the most stable structure

[庞瑞(PANG Rui)]

Dear reza
I think the proper way of doing this job is by some optimization algrithoms 
such as genetic algrithom and particle swarm algrithom. You can write a small 
srcript to implement these algrithoms and call pw.x to calculate the energy. As 
alternation, there are some open source software interfaced with pw.x can do 
this job such as CALYPSO. If the structure is not the major property you 
concern, you can use a MD process and reduce the temperature step by step.
Good luck
PangRui




--


庞瑞(PANG Rui)



South University of Science and Technology of China/Department of Physics

No.1088,Xueyuan Road, Shenzhen,Guangdong







 
 
 
-- Original --
From:  "reza vatan";
Date:  Mon, Sep 28, 2015 03:54 AM
To:  "PWSCF Forum"; 

Subject:  [Pw_forum] Finding the most stable structure

 
Dear all,


I have a supercell containing 64 Si atoms with amorphous structure and I want 
to add one Hydrogen atom to one of Si atoms with the condition that the most 
stable possible structure comes out. I randomly add the Hydrogen to one of Si 
atoms and then I run "relax" calculations, but I get different final energy 
when I repeat my random process for adding the Hydrogen. Should I try "md" 
calculations to get the same structure with the most stability out of my 
different initial structures? If yes under which conditions (options)?


Any suggestion would be highly appreciated.


Best,

Reza 

--

Reza Vatan Meidanshahi

Electrical Engineering Department

Arizona State University___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] magnetization of La2/3Sr1/3MnO3

[Jaret Qi]

Hi There,I'm trying to reproduce some results of La2/3Sr1/3MnO3. In literature, 
the magnetization is reported as 3.6mb whereas my value swing around 3mb.  
I'm wonder why my value is small.
Regards,
Jaret,
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Version 5.2.1 for the PP program

[Paolo Giannozzi]

Hi Natalie

you may safely revert to the old syntax. Apparently there are still some
compilers that do not handle properly the advance="no" option in PRINT
statements

P.

On Mon, Sep 28, 2015 at 12:55 AM, Holzwarth, Natalie 
wrote:

> In testing the new 5.2.1 version of the program, I noticed that one change
> from 5.1 was in the partial density of states output from partialdos.f90
> for the title line.
>
> For example, in version 5.1, the title line for the pdos output used
> WRITE(4,'(" pdos(E)   ",$)')
>
> while in version 5.2.1 the same pdos output is changed to
> WRITE(4,'(" pdos(E)   "), advance="NO"')
>
> For our intel compiler, the 5.1 version keeps the title line on a single
> line, while the 5.2.1 version puts each piece of the title line on a
> different line.   I guess it is not processing the  advance="NO"
> statement.Since this title line is making the postprocessing difficult,
> I am tempted to put those write statements back to the 5.1 version, or
> perhaps there is a better solution.Thanks in advance for your advice on
> this.   Natalie
>
> N. A. W. Holzwarth   email:
> nata...@wfu.edu
> Department of Physics  web:
> http://www.wfu.edu/~natalie
> Wake Forest University phone:
> 1-336-758-5510
> Winston-Salem, NC 27109 USA office: Rm. 300 Olin
> Physical Lab
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Version 5.2.1 for the PP program

[Holzwarth, Natalie]

In testing the new 5.2.1 version of the program, I noticed that one change
from 5.1 was in the partial density of states output from partialdos.f90
for the title line.

For example, in version 5.1, the title line for the pdos output used
WRITE(4,'(" pdos(E)   ",$)')

while in version 5.2.1 the same pdos output is changed to
WRITE(4,'(" pdos(E)   "), advance="NO"')

For our intel compiler, the 5.1 version keeps the title line on a single
line, while the 5.2.1 version puts each piece of the title line on a
different line.   I guess it is not processing the  advance="NO"
statement.Since this title line is making the postprocessing difficult,
I am tempted to put those write statements back to the 5.1 version, or
perhaps there is a better solution.Thanks in advance for your advice on
this.   Natalie

N. A. W. Holzwarth   email:
nata...@wfu.edu
Department of Physics  web:
http://www.wfu.edu/~natalie
Wake Forest University phone:
1-336-758-5510
Winston-Salem, NC 27109 USA office: Rm. 300 Olin
Physical Lab
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Finding the most stable structure

[Mostafa Youssef]

Dear Reza,

Exploring the potential energy surface of glassy systems is not a trivial 
problem not to mention impurities in glassy systems. Depending on how deep you 
want to explore this,  you may want to explore PLUMED package which is 
compatible with PWscf.

http://www.plumed-code.org/

For something quick, I would run an MD at very high temperature , take 100 
snapshots from the run , and relax them at zero temperature.

Regards,
Mostafa
MIT
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Error while configuring for parallel operating

[Bahadır salmankurt]

Dear Paolo Giannozzi

Thank you for your interest.

It doesnt work neither parallel nor serial configuration.

The problem arise from Intel compiler (version 2013.5.192) not mpi.
. Installing an older version solved this trouble  but make calculation
slowly I dont know why...

Bests

2015-09-27 21:24 GMT+03:00 Paolo Giannozzi :

> If I remember correctly it is a compiler bug that shows up only in some
> versions of the Intel compiler
>
> Paolo
>
> On Sat, Sep 26, 2015 at 12:31 PM, Bahadır salmankurt <
> bsalmank...@gmail.com> wrote:
>
>> Dear All,
>>
>> I successfully installed v 5.1.1, v 5.1.2 v 5.2.0 for parallel operating.
>> But I have faced a error in v 5.2.1 IN DIFFERENT COMPUTER as the following.
>>
>>  
>> force_lc.f90(20): error #6580: Name in only-list does not exist.
>> [ESM_FORCE_LC]
>>   USE esm,   ONLY : esm_force_lc, do_comp_esm, esm_bc
>> ^
>> compilation aborted for force_lc.f90 (code 1)
>> make[2]: *** [force_lc.o] Error 1
>> make[2]: Leaving directory `/home/tubitak/espresso-5.2.1/PW/src'
>> make[1]: *** [pw] Error 1
>> make[1]: Leaving directory `/home/tubitak/espresso-5.2.1/PW'
>> make: *** [pw] Error 1
>> --
>> Does anyone know what the problem is? and what can I do?
>>
>> By the way, I use  *./configure --enable-MPI **or** --enable-parallel*
>> all.
>>
>> Kind Regards
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dept. Chemistry,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 

Bahadır SALMANKURT
Sakarya University, TURKEY
Ph.D. student of Physics
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Finding the most stable structure

[reza vatan]

Dear all,

I have a supercell containing 64 Si atoms with amorphous structure and I
want to add one Hydrogen atom to one of Si atoms with the condition that
the most stable possible structure comes out. I randomly add the Hydrogen
to one of Si atoms and then I run "relax" calculations, but I get different
final energy when I repeat my random process for adding the Hydrogen.
Should I try "md" calculations to get the same structure with the most
stability out of my different initial structures? If yes under which
conditions (options)?

Any suggestion would be highly appreciated.

Best,
Reza

--
Reza Vatan Meidanshahi
Electrical Engineering Department
Arizona State University
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Error while configuring for parallel operating

[Paolo Giannozzi]

If I remember correctly it is a compiler bug that shows up only in some
versions of the Intel compiler

Paolo

On Sat, Sep 26, 2015 at 12:31 PM, Bahadır salmankurt 
wrote:

> Dear All,
>
> I successfully installed v 5.1.1, v 5.1.2 v 5.2.0 for parallel operating.
> But I have faced a error in v 5.2.1 IN DIFFERENT COMPUTER as the following.
>
>  
> force_lc.f90(20): error #6580: Name in only-list does not exist.
> [ESM_FORCE_LC]
>   USE esm,   ONLY : esm_force_lc, do_comp_esm, esm_bc
> ^
> compilation aborted for force_lc.f90 (code 1)
> make[2]: *** [force_lc.o] Error 1
> make[2]: Leaving directory `/home/tubitak/espresso-5.2.1/PW/src'
> make[1]: *** [pw] Error 1
> make[1]: Leaving directory `/home/tubitak/espresso-5.2.1/PW'
> make: *** [pw] Error 1
> --
> Does anyone know what the problem is? and what can I do?
>
> By the way, I use  *./configure --enable-MPI **or** --enable-parallel*
> all.
>
> Kind Regards
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Temperature effect on band gap

[reza vatan]

Dear Lorenzo and Mostafa,

Many thanks for your comments.

Best,
Reza

On Thu, Sep 24, 2015 at 12:04 PM, Mostafa Youssef  wrote:

> Dear Reza,
>
>
> In addition to what Lorenzo suggested in relation to the accuracy of DFT
> in describing the band gap,  there is a possibility that point defects can
> play a role in reducing the gap as the temperature increases.  You might
> need to inspect the literature more to see how the observed reduction in
> the band gap was explained for the material of interest.
>
>
>
> Regards,
> Mostafa
> MIT
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] high pressure calculation

[Bramha Pandey]

In cell namelist, 'press' tag can be used for your calculation.
On 27-Sep-2015 3:38 PM, "Raj kamal"  wrote:

> dear sir/madam
>  i would like to do my work on materials with high pressure  to
> see the structural phase transformation.how i can prepare the tags in QE.
> please any one help me which i dont have any idea on that.thanks in advance.
>
>
> --
> *Best regards,*
> *Rajkamal.A.*
> *Research Scholar,(SRM UNIV).*
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Interatomic potential

[adwait mevada]

Dear QE users,
I have simulated Mg70Zn30 using pwscf code. I would like to know if it is
possible to extract interatomic potential from my simulation files. If so
how do I go about it. I am using 5.0.2 version.

Thanks in advance for your help.

Adwait Mevada
Ph.D. student,
Department of Physics
Gujarat University,
Ahmedabad, Gujarat, India.
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] high pressure calculation

[Raj kamal]

dear sir/madam
 i would like to do my work on materials with high pressure  to see
the structural phase transformation.how i can prepare the tags in QE.
please any one help me which i dont have any idea on that.thanks in advance.


-- 
*Best regards,*
*Rajkamal.A.*
*Research Scholar,(SRM UNIV).*
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] A question about constructing model hamiltonianusing PWSCF

[庞瑞(PANG Rui)]

Dear Nicola

Thanks very much for your valuable comment.

Sincerely

PangRui
 
 




--


庞瑞(PANG Rui)



South University of Science and Technology of China/Department of Physics

No.1088,Xueyuan Road, Shenzhen,Guangdong







 
 
 
-- Original --
From:  "Nicola Marzari";
Date:  Mon, Sep 21, 2015 09:56 PM
To:  "PWSCF Forum"; 

Subject:  Re: [Pw_forum] A question about constructing model hamiltonianusing 
PWSCF

 

Maybe an email for the wannier list. But, in short - the more localized
your orbitals the better the interpolation. In simple cases like
III-V semiconductors is very simple to construct orbitals (e.g. using 
Lowdin)
that are close to optimal - in many other cases it is not.

nicola



On 21/09/2015 10:34, 庞瑞(PANG Rui) wrote:
> Dear all
> It is popular recent years that using wannier function to construct a
> tight binding model. But recently in a textbook(Fundamentals of
> Semiconductors,Peter Y. Yu, Manuel Cardona,Springer,2010), I found that
> they proposed to do the same job. I tried to transform the KS
> hamiltionian of graphene back to atomic orbital representation with the
> transform matrix provided by projwfc.x, found it gave a reasonable
> result, at least the pz-pz hopping is 2.8 eV, quite close to the value
> in wannier representation. So my question is what is the drawback of
> using Lowdin orbitals so that everyone use wannier function? Or is there
> any misundertanding of me in using these conception?
> Welcome for any suggestion.
> Sincerely
> PangRui
>
>
>
>
> --
>
>
> 庞瑞(PANG Rui)
>
> South University of Science and Technology of China/Department of Physics
>
> No.1088,Xueyuan Road, Shenzhen,Guangdong
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>

-- 
--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum