[Pw_forum] Help

2016-01-12 Thread Albert Aniagyei
Hi,
I am running a pw.x calculation on the oxygen vacancy formation energies 
on some doped perovskites. But my energies don't seem to converge with 
fluctuations in the total energies as shown below. Do l take them as 
already converged or the total energies are just oscillating.
!total energy  =   -1593.60308297 Ry
!total energy  =   -1593.60308507 Ry
!total energy  =   -1593.60307486 Ry
!total energy  =   -1593.60308297 Ry
!total energy  =   -1593.60308507 Ry
!total energy  =   -1593.60307486 Ry
!total energy  =   -1593.60308297 Ry
!total energy  =   -1593.60308507 Ry
!total energy  =   -1593.60307486 Ry
!total energy  =   -1593.60308297 Ry
!total energy  =   -1593.60308507 Ry
!total energy  =   -1593.60307486 Ry
!total energy  =   -1593.60308297 Ry
!total energy  =   -1593.60308507 Ry
!total energy  =   -1593.60307486 Ry
!total energy  =   -1593.60308297 Ry
!total energy  =   -1593.60308507 Ry
!total energy  =   -1593.60307486 Ry
!total energy  =   -1593.60308297 Ry
!total energy  =   -1593.60308507 Ry
!total energy  =   -1593.60307486 Ry
!total energy  =   -1593.60308297 Ry
!total energy  =   -1593.60308507 Ry
!total energy  =   -1593.60307486 Ry
!total energy  =   -1593.60308297 Ry
!total energy  =   -1593.60308507 Ry
!total energy  =   -1593.60307486 Ry
!total energy  =   -1593.60308297 Ry
!total energy  =   -1593.60308507 Ry
!total energy  =   -1593.60307486 Ry
!total energy  =   -1593.60308297 Ry
!total energy  =   -1593.60308507 Ry
!total energy  =   -1593.60307486 Ry
!total energy  =   -1593.60308297 Ry

-- 
Albert Aniagyei,PhD student
Computational and Theoretical Chemistry Group
Kwame Nkrumah University of Science and Technology
Kumasi-Ghana

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum


Re: [Pw_forum] non-cubic dielectric tensor in a cubic crystal.

2016-01-12 Thread Eduardo Menendez
 Thanks for your response Paolo.  I did exactly as you said, I used
dynmat.x . I think the asymetry comes from Eq. (2)  of Fennie due to
having a different  frequency, or from eq (3) due to having a different
eigenvector. In fact, when I specify no direction with the vector q(i), I
get three equal frecuencies and equal components for the dielectric tensor.
Looking at the eigenvectors, I think the asymetry comes from Eq. 2. I made
a simple calculation with the following data


# mode   [cm-1][THz]  IR
1 -0.00   -0.0.
2  0.000.0.
3  0.000.0.
4133.013.98752.3657
5133.013.98752.3657
6154.234.62382.3657

Electronic dielectric permittivity tensor (F/m units)
11.3878180.00   -0.00
 0.00   11.387818   -0.00
 0.000.00   11.387818

 ... with zone-center polar mode contributions
14.3065430.000.00
 0.00   15.312431   -0.00
 0.00   -0.00   15.312431

 freq (6) =   4.623845 [THz] = 154.234861 [cm-1]
 ( -0.750355   0.00 0.00   0.00-0.00   0.00   )
 (  0.661035  -0.00-0.00   0.00 0.00  -0.00   )

Only the 6th  eigenvector has component in axis 1. A very simple
calculation shows that you are right, regarding Eq (2) I just need to
correct the omega_m from 154 to 133 cm^-1

[emenendez@leftraru2 VC-relax]$ echo '11.387818+(15.312431-11.387818)'|bc -l
15.312431
[emenendez@leftraru2 VC-relax]$ echo
'11.387818+(15.312431-11.387818)*(133.01/154.23)^2'|bc -l
14.30677507068329634588

So, is this an error ?

Thank you again
Eduardo






-- Mensaje reenviado --
> From: Paolo Giannozzi 
> To: PWSCF Forum 
> Cc:
> Date: Mon, 11 Jan 2016 21:51:24 +0100
> Subject: Re: [Pw_forum] non-cubic dielectric tensor in a cubic crystal.
> Hi Eduardo
>
> you used dynmat.x, didn't you? the \epsilon_0 tensor is computed is
> subroutine polar_mode_permittivity of PHonon/PH/dynmat.f90. The header
> mentions a nonexistent reference (the correct page number should be 184111):
>   ! Algorithm from Fennie and Rabe, Phys. Rev. B 68, 18411 (2003)
> My guess is that the algorithm assumes TO frequencies only, but LO
> frequencies are used instead since you specified a direction for q=>0.
>
> Paolo
>
> On Mon, Jan 11, 2016 at 8:10 PM, Eduardo Menendez 
> wrote:
>
>> Hi,
>>
>> I am computing the dielectric funciton of a cubic material (CdTe).
>> I am surprised that the to see a result like this the dielectric tensor
>> below:
>>
>> # mode   [cm-1][THz]  IR
>> 1  0.000.0.
>> 2  0.000.0.
>> 3  0.000.0.
>> 4133.013.98752.3657
>> 5133.013.98752.3657
>> 6154.234.62382.3657
>>
>> Electronic dielectric permittivity tensor (F/m units)
>> 11.3878180.00   -0.00
>>  0.00   11.387818   -0.00
>>  0.000.00   11.387818
>>
>>  ... with zone-center polar mode contributions
>> 14.3065430.00   -0.00   (HERE IS ACKWARD)
>>  0.00   15.312431   -0.00
>> -0.00   -0.00   15.312431
>>
>> I (guess that) undertand the first tensor above as \epsilon_{\infty}, and
>> the second tensor as \epsilon_0. Why is the first component 14.3 different
>> from the others 15.31, shouldn't it be a diagonal tensor ? 15.31 is
>> consistent with epsilon_infty and the Lyddane-Sachs-Teller formula.
>>
>> Well, I set q(1)=1, q(2)=0,q(3)=0, so I guess the component 11 is a
>> longitudinal dielectric constant. I see that changing the vector q also
>> change the tensor However, I think that for an LO phonon the electric
>> displacement is 0, so is null the longitudinal dielectric constant.
>>
>> Sorry, I did never see this in textbooks. Finally, and practically,  if
>> 14.3 is a longitudinal dielectric constant, is this the dielectric constant
>> that screens a static constant electric field ?
>>
>> Thank you,
>>
>> Eduardo Menendez Proupin
>> Departamento de Fisica, Facultad de Ciencias, Universidad de Chile
>> URL: http://www.gnm.cl/emenendez
>>
>>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] System Relaxation Containing Charged_molcule

2016-01-12 Thread Abir Shadman
​Thanks Dr. Paulatto for your reply. However about my first question, I am
trying to relax a charged phosphate molecule (say doubly charged) over a
MoS2 Nanoribbon. They are attracted together by van der waals force as
reported in many papers. My question was how to do the bfgs relaxation
considering the charged molecule? I can simulate a, say neutral phosphoric
acid over the NR, but what I have to do incorporate the charge?

And about your reply to my second question, will tot_charge keyword
consider a sheet charge over neutral NR?

Thanks again. I look forward to hearing from you. It will be very helpful
from me to get responses from other QE users also.

Best,

On Tue, Jan 12, 2016 at 4:40 AM, Abir Shadman  wrote:

> Dear researchers,
>
> I have 2 questions:
>
> 1. I am trying to relax a charged phosphate molecule over a MoS2
> Nanoribbon and then do scf and bands calculation. I am informed of the such
> simulations for neutral multilayered TMDCs. That's why, I basically need to
> know how to incorporate these negative charges in simulation?
>
> 2. If I want to do bfgs,scf and bands simulation of a MoS2 NR with a sheet
> charge over it, will it be possible? How to consider sheet charge in QE?
>
> I am relatively new to QE. I have done some basic simulations in QE. If
> these types of questions with charged molecules are already answered, can
> anyone atleast provide me those links/sources?
>
> Thanks in advance.
>
> ​Best,
>
> Abir Shadman
> Dept. of EEE,BUET.
>
> ᐧ
>



-- 
Abir Shadman
Dept. of EEE,BUET.

ᐧ
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] non-cubic dielectric tensor in a cubic crystal.

2016-01-12 Thread Paolo Giannozzi
On Mon, Jan 11, 2016 at 11:37 PM, Mostafa Youssef  wrote:

>
> I also get a non-cubic dielectric tensor for cubic semiconductors when I
> allow the computation of the nonanalytic terms by specifying a q-vector and
> q is not equal 0.  But I do not fully understand what is going on here.  I
> think (but not very sure) if you do not specify q then you actually
> calculate the nonanalytic terms for q->0
>

you actually calculate only the "analytic" terms for q=0. There are no
nonanalytic terms if no direction for q is specified.


> and then you recover the correct cubic tensor with zone center phonons
> contribution.
>
> On the other hand calculating epsilon_0 by applying electric field and
> relaxing the ions yields a reasonable cubic dielectric tensor.
>
> I hope somebody can help in clarifying this.
>

not sure I have clarified anything; I just added a check so that if someone
tries to compute the phonon contribution to the the dielectric tensor with
TO-LO splitting on, a warning message is printed.

Paolo



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



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
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] Negative frequencies in phonon calculation

2016-01-12 Thread Sridhar Sadasivam
I have restarted phonon calculations in the past with no issues. However, I
haven't tried this with the latest versions -- I think I was using espresso
5.1.

Sridhar
Purdue University

On Tue, Jan 12, 2016 at 5:56 AM, Paolo Giannozzi 
wrote:

> Hard to say. If you get for the same system different results from a
> standard calculation and from one that was interrupted and restarted, yes,
> there is a problem. Otherwise ... there may still be a problem that shows
> up only under some circumstances.
>
> Paolo
>
> On Tue, Jan 12, 2016 at 11:20 AM, Cameron Foss  wrote:
>
>> Hello all,
>>
>> Recently I have experienced negative frequencies from a phonon
>> calculation that had been restarted after an unplanned interruption. The
>> calculation is for Transition Metal Dichalcogenide MoSe2 and WSe2. Is it
>> possible for negative frequencies to come from numerical errors from
>> restarting the calculation?
>>
>> Regards,
>> Cameron
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> 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 mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Negative frequencies in phonon calculation

2016-01-12 Thread Paolo Giannozzi
Hard to say. If you get for the same system different results from a
standard calculation and from one that was interrupted and restarted, yes,
there is a problem. Otherwise ... there may still be a problem that shows
up only under some circumstances.

Paolo

On Tue, Jan 12, 2016 at 11:20 AM, Cameron Foss  wrote:

> Hello all,
>
> Recently I have experienced negative frequencies from a phonon calculation
> that had been restarted after an unplanned interruption. The calculation is
> for Transition Metal Dichalcogenide MoSe2 and WSe2. Is it possible for
> negative frequencies to come from numerical errors from restarting the
> calculation?
>
> Regards,
> Cameron
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
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] Error running thermo examples

2016-01-12 Thread Ridwan Agbaoye
Good day EverybodyI want to calculate the elastic constant of a monoclinic 
compound using quantum espresso on my computer, i decide to use the thermo_pw 
package since i do not understand any other method.After compiling installing 
the thermo_pw package with make join_qe and make thermo_pw then i decide to run 
the examples to see how it works but i got the following errortask #from 
mp_start_images :error #invalid number of images, out of range
and i realized thermo_pw attempt running as : mpirun -np 4 
/home/agbaoyeridwanolamide/espresso-5.2.1/bin/thermo_pw.x  -ni 2  -nk 1 -nd 1 
-nb 1 -nt 1
How do i run on my computer as i do not have access to computer clusters 
Agbaoye Ridwan OlamideM.Sc. in view 
Federal University of Agriculture AbeokutaNigeria
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Negative frequencies in phonon calculation

2016-01-12 Thread Cameron Foss
Hello all,

Recently I have experienced negative frequencies from a phonon calculation
that had been restarted after an unplanned interruption. The calculation is
for Transition Metal Dichalcogenide MoSe2 and WSe2. Is it possible for
negative frequencies to come from numerical errors from restarting the
calculation?

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

[Pw_forum] Frozen phonon calculation using supercell in diamond structure

2016-01-12 Thread Uri Argaman
Dear QE users and developers
I'm trying to understand the shape of the normal modes in the diamond
structure and to calculate the frequency in the X symmetry point using
supercell (in addition to the regular DFPT calculation of QE). The atoms in
the unit cell in diamond structure are in (0,0,0) and (0.25,0.25,0.25). The
wave-vector in X is (2 pi/a,0,0). Therefore, these two atoms have a phase
difference of pi/2. Because of that I do not understand how to calculate
the frequency using supercell because there are no times in which the
kinetic energy are zero. Do I need to calculate the kinetic energy in these
kind of modes? can I do it classically?
Thank you in advance
Uri Argaman
Ben-Gurion University
Material Engineering Department
Israel
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Atomic positions for Black Phosphorus calculations

2016-01-12 Thread Giuseppe Mattioli

Dear Elio


> Thanks for reply.  I can see where you are coming from. I did put "crystal" 
> because those coordinates are the "fractional" coordinates   given by
> the "Crystal builder".  Isn't crystal (in terms of the primitive cells) in QE 
> equivalent to fractional?

In *crystal* (as well as *fractional*) coordinates 0.10168*=*1.10168
the two atoms are not shifted by 1 A. They are shifted by 1 lattice vector so 
that they *fold on the same position in the unit cell and overlap*.
If you want to replicate a unit cell in crystal coordinates along a given 
direction you should double the corresponding lattice parameter and divide 
by 2 the corresponding crystal coordinates.
HTH
Giuseppe

On Tuesday, January 12, 2016 12:22:54 AM Elio Physics wrote:
> Dear Henry,
> 
> Thanks for reply.  I can see where you are coming from. I did put "crystal" 
> because those coordinates are the "fractional" coordinates   given by
> the "Crystal builder".  Isn't crystal (in terms of the primitive cells) in QE 
> equivalent to fractional?
> 
> Thanks
> 
> 
> From: pw_forum-boun...@pwscf.org  on behalf of 
> Henry J Seeley 
> Sent: Monday, January 11, 2016 10:13 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] Atomic positions for Black Phosphorus calculations
> 
> You have set your atomic coordinates to the crystal coordinates:
> 
> ATOMIC_POSITIONS >>>crystal<<<
> P  -0.89832 0.89832 0.91944
> P  -0.39832 0.39832 0.58056
> P  -0.10168 0.10168 0.08056
> P   0.10168 0.89832 0.91944
> P  -0.10168 1.10168 0.08056
> P  -0.60168 0.60168 0.41944
> P  -0.39832 1.39832 0.58056
> P   0.39832 0.60168 0.41944
> 
> You're positioning your atoms with reference to your lattice constant,
> with 0.0 begin on one end of a lattice vector and 1.0 on the other end.
> Atoms #2&7 and #3&5 differ by 1 lattice vector in the 2nd column, and
> are therefor in the same position. If you wanted units of angstroms,
> replace "crystal" with "angtrom" after ATOMIC_POSITIONS.
> 
> Check out the pw.x input guide:
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html
> 
> 
> Hope this helps,
> Hank Seeley
> University of Oregon, Chemistry
> 
> On 2016/01/11 16:03, Elio Physics wrote:
> > Thanks for your help once again.  I do not have XCrysDen and I have
> > been having problems installing it. This is weird as with Crystal
> > builder the atoms were well separated and different.  One more thing:
> > Where can I find the ccorect coordinates? any idea how to form the
> > atomic positions?
> > 
> > Thanks
> > 
> > -
> > 
> > FROM: pw_forum-boun...@pwscf.org  on
> > behalf of Duc-Long NGUYEN 
> > SENT: Monday, January 11, 2016 9:53 PM
> > TO: PWSCF Forum
> > SUBJECT: Re: [Pw_forum] Atomic positions for Black Phosphorus
> > calculations
> > 
> > Hi,
> > 
> > You could use xcrysden to check your input.
> > This is the result with your input:
> > Number of Atoms:  8
> > Number of Frames: 12
> > WARNING: Atom 1 and atom 3 overlap !!!   Atom 3 deleted !!!
> > WARNING: Atom 2 and atom 7 overlap !!!   Atom 7 deleted !!!
> > WARNING: Atom 4 and atom 8 overlap !!!   Atom 8 deleted !!!
> > WARNING: Atom 5 and atom 6 overlap !!!   Atom 6 deleted !!!
> > That was also why pwscf showed that error.
> > 
> > Duc-Long
> > 
> > On 1/12/2016 7:46 AM, Elio Physics wrote:
> >> Dear Duc-Long,
> >> 
> >> thanks for your response. I do not think they have the same
> >> coordinate. The "y" coordinate of one is 0.10168 while that of the
> >> 2nd is 1.10168,  that is a difference of 1 ang.
> >> 
> >> Elio
> >> 
> >> -
> >> 
> >> FROM: pw_forum-boun...@pwscf.org  on
> >> behalf of Duc-Long NGUYEN 
> >> SENT: Monday, January 11, 2016 9:38 PM
> >> TO: PWSCF Forum
> >> SUBJECT: Re: [Pw_forum] Atomic positions for Black Phosphorus
> >> calculations
> >> 
> >> Dear Elio,
> >> 
> >> ATOMIC_POSITIONS crystal
> >> P  -0.89832 0.89832 0.91944
> >> P  -0.39832 0.39832 0.58056
> >> P  -0.10168 0.10168 0.08056
> >> P   0.10168 0.89832 0.91944
> >> P  -0.10168 1.10168 0.08056
> >> P  -0.60168 0.60168 0.41944
> >> P  -0.39832 1.39832 0.58056
> >> P   0.39832 0.60168 0.41944 These two atom positions have the same
> >> coordinate. This could be the problem.
> >> 
> >> Duc-Long
> >> 
> >> On 1/12/2016 6:44 AM, Elio Physics wrote:
> >>> Dear all,
> >>> 
> >>> I am trying to perform some calculations on Black Phosphorus (BP).
> >>> To get the atomic positions I used the Crystal Builder, where I
> >>> have chosen the lattice type to be base centered orthorhombic.
> >>> The "builder" produced a set of cartesian and fractional  (in
> >>> terms of the primitive cell vectors) . I have used the fractional
> >>> ones and I have also used ibrav=0 with the CELL_PARAMETERS defined
> >>> as in the builder (a/2, -b/2, 0), (a/2, b/2,0), (0,0,c). However I
> > 
> >>> 

Re: [Pw_forum] MARVEL/MaX/Psi-k Tutorial on high-throughput computations: general methods and applications using AiiDA

2016-01-12 Thread Nicola Marzari

Apologies to everyone for the bandwidth - I replied to Giovanni
from my cell, and forgot it goes directly to pw_forum.

nicola

--
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


Re: [Pw_forum] MARVEL/MaX/Psi-k Tutorial on high-throughput computations: general methods and applications using AiiDA

2016-01-12 Thread Marzari Nicola
Ultimo - puoi mettere sull'email e sul sito la room capacity, per dare un senso 
se e' un tutorial per 10/20/30/40/50 persone.

Nic

Sent from a tiny keyboard...

On 12 Jan 2016, at 09:45, Giovanni Pizzi 
> wrote:

Dear all,

We are going to hold a MARVEL/MaX/Psi-k "Tutorial on high-throughput 
computations: general methods and applications using AiiDA" on June 22 to 24, 
2016 at EPFL (Lausanne, Switzerland), targeted at students, postdocs and 
researchers interested in applying high-throughput computations in their 
research and interested in learning how to use the AiiDA platform.

The program includes a tutorial on the AiiDA code, and three invited highlight 
talks from experts in the field of high-throughput computations.

Registration is open until Feb 12, 2016. The registration link, requirements 
that must be met by the applicants, and additional information can be found 
here: http://nccr-marvel.ch/en/events/aiida-tutorial-june-2016

Note that lodging expenses of a limited number of accepted participants will be 
covered with a fellowship. All other expenses (travel, food, ...) must be 
covered by the participants themselves. Additional participants can be accepted 
up to the room capacity, but their lodging expenses will not be covered.

Best regards,

The tutorial organisers (Giovanni Pizzi, Andrea Ferretti, Boris Kozinsky)

--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI PRN-MARVEL
Room MED2 1326
Station 9
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124

___
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] MARVEL/MaX/Psi-k Tutorial on high-throughput computations: general methods and applications using AiiDA

2016-01-12 Thread Marzari Nicola
Anche a lidia per i marvelisti.

Grazie ancora - so che e' un gran lavoro.

Nic

Sent from a tiny keyboard...

On 12 Jan 2016, at 09:45, Giovanni Pizzi 
> wrote:

Dear all,

We are going to hold a MARVEL/MaX/Psi-k "Tutorial on high-throughput 
computations: general methods and applications using AiiDA" on June 22 to 24, 
2016 at EPFL (Lausanne, Switzerland), targeted at students, postdocs and 
researchers interested in applying high-throughput computations in their 
research and interested in learning how to use the AiiDA platform.

The program includes a tutorial on the AiiDA code, and three invited highlight 
talks from experts in the field of high-throughput computations.

Registration is open until Feb 12, 2016. The registration link, requirements 
that must be met by the applicants, and additional information can be found 
here: http://nccr-marvel.ch/en/events/aiida-tutorial-june-2016

Note that lodging expenses of a limited number of accepted participants will be 
covered with a fellowship. All other expenses (travel, food, ...) must be 
covered by the participants themselves. Additional participants can be accepted 
up to the room capacity, but their lodging expenses will not be covered.

Best regards,

The tutorial organisers (Giovanni Pizzi, Andrea Ferretti, Boris Kozinsky)

--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI PRN-MARVEL
Room MED2 1326
Station 9
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124

___
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] System Relaxation Containing Charged_molcule

2016-01-12 Thread Lorenzo Paulatto
On Tuesday, January 12, 2016 04:40:01 AM Abir Shadman wrote:
> 1. I am trying to relax a charged phosphate molecule over a MoS2 Nanoribbon
> and then do scf and bands calculation. I am informed of the such
> simulations for neutral multilayered TMDCs. That's why, I basically need to
> know how to incorporate these negative charges in simulation?
> 

I do not understand this question


> 2. If I want to do bfgs,scf and bands simulation of a MoS2 NR with a sheet
> charge over it, will it be possible? How to consider sheet charge in QE?
> 

You can use the tot_charge keyword to add or remove charge from the unit cell, 
please see the input format documentation (PW/Doc/INPUT_PW.html) for more 
details.


kind regards


-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 
4 place Jussieu 75252 Paris Cédex 05

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum


[Pw_forum] MARVEL/MaX/Psi-k Tutorial on high-throughput computations: general methods and applications using AiiDA

2016-01-12 Thread Giovanni Pizzi
Dear all,

We are going to hold a MARVEL/MaX/Psi-k "Tutorial on high-throughput 
computations: general methods and applications using AiiDA" on June 22 to 24, 
2016 at EPFL (Lausanne, Switzerland), targeted at students, postdocs and 
researchers interested in applying high-throughput computations in their 
research and interested in learning how to use the AiiDA platform.

The program includes a tutorial on the AiiDA code, and three invited highlight 
talks from experts in the field of high-throughput computations.

Registration is open until Feb 12, 2016. The registration link, requirements 
that must be met by the applicants, and additional information can be found 
here: http://nccr-marvel.ch/en/events/aiida-tutorial-june-2016

Note that lodging expenses of a limited number of accepted participants will be 
covered with a fellowship. All other expenses (travel, food, ...) must be 
covered by the participants themselves. Additional participants can be accepted 
up to the room capacity, but their lodging expenses will not be covered.

Best regards,

The tutorial organisers (Giovanni Pizzi, Andrea Ferretti, Boris Kozinsky)

--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI PRN-MARVEL
Room MED2 1326
Station 9
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum