[Pw_forum] [Error in routine checkallsym (1)], during md run

[Allen Majewski]

Hi all,

pw.x halted with this error during an md calculation,  just after the 
first set of new atomic positions was printed.


Curiously, the error is not thrown if I reduce ecutwfc, ecutrho to 
60,600 respectively. An otherwise identical input file works perfectly 
with reduced cutoffs. Increasing ecut results in the error too.


Here is the input file, if you'd like to 
see:http://pastebin.com/raw/J41Pfrkj 


Here is the error message:

majewski@hadron > tail -n20 md.ecut100.out

 kinetic energy (Ekin) = 0.13110616 Ry
 temperature   =   600. K
 Ekin + Etot (const)   =  -547.94402322 Ry
 Ions kinetic stress =   5.94 (kbar)
 6.05 -1.19 -1.76
-1.19  5.94 -1.99
-1.76 -1.99  5.84



 Linear momentum :   -0.000.00 0.00

 %%
 Error in routine checkallsym (1):
 some of the original symmetry operations not satisfied
 %%

 stopping ...



--
*Allen Majewski*
--
http://www.phys.ufl.edu 
Department of Physics
University of Florida, NPB B164
majew...@phys.ufl.edu

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[Pw_forum] (no subject)

[Allen Majewski]

Hello all,


Is there a way to save the wavefunctions that result from the scf cycle at
each MD step? (BO md via pw.x)


What I mean is, to have the ability to run other executables e.g.
pp.x, gipaw.x, etc. using the electronic structure that was computed at
EACH md step, thus being able to calculate quantities along the md
trajectory.


I see the parameter

> "diskio"= "'high': save all data to disk at each SCF step


That doesn't sound like exactly what I'm looking for, but perhaps I'm wrong.


It is obviously possible in an N step md run to grab the N sets atomic
positions, and re-run 'scf' N times, but this is less efficient.


Thanks



-- 
Allen Majewski
--
Physics Department
University of Florida, NPB B134
majew...@phys.ufl.edu
630 484 1345
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Re: [Pw_forum] method to create high-symmetry k-paths?

[Giovanni Pizzi]

Hi,
thanks for your message.

I’d like to add a more detailed explanation for those who are interested in the 
details.
Indeed, our work https://arxiv.org/abs/1602.06402 cites and takes inspiration 
on the paper you mention by Setyawan and Curtarolo (SC). The SC paper was the 
first to introduce the concept of standardisation of crystal structures and 
band paths for high-throughput, and to derive explicitly the coordinates of 
irrational k-points and BZ edges.

Our work was meant to improve some issues of that paper.
A detailed discussion on the improvements can be found in our paper, but the 
most important points are, in my view:

- for some space groups, it is not sufficient to just inspect the Bravais 
lattice. Instead, the path must depend on the spacegroup. The simplest case is 
the simple cubic lattice: if the corresponding symmorphic group does not have 
90degree rotation symmetries (or equivalently mirror symmetries w.r.t. the 
{110} planes), additional lines must be considered, along which the bands will 
differ from the existing paths.
See for example the cP1 example on the SeeK-path website (for spacegroup Pm3), 
or the band plots at the end of our paper.

-  We always use standard k-point letters as defined in the International 
Tables and in the Bilbao Crystallographic Server. Moreover, when new letters 
have to be introduced, then never collide with existing letters from these two 
standard sources.

- We use standard choices and settings for standardization of the crystal cell, 
that are based on standard crystallographic conventions (IT tables, and Parthé 
and Gelato paper [1]). As an an example, in the SC paper, monoclinic lattices 
are chosen to be unique-axis a, while the standard choice is unique-axis b. Or: 
for orthorhombic lattices, SC always choose a> wrote:

Hi,

This research paper might also help, It contains high symettry path for all 
systems.

 link: https://arxiv.org/abs/1004.2974

Regards,
Ghdaiyali Mohammed Kader.
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Re: [Pw_forum] Si pseudopotential for Silicene

[Ari P Seitsonen]

Dear Andrey,

  You are using units 2pi/a ("tpiba_b"), at least in crystal coordinates 
("crystal_b") it would indeed be 1/3 1/3 0, probably not with "tpiba_b".


  If nothing helps, I will try running your example later myself.

Greetings,

   apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935


On Fri, 4 Nov 2016, Andrey Chibisov wrote:


Dear Ari,
I performed a band structure calculation (16x16x16), with paths/points where 
the K is included.
But the band gap is about 0.7 eV, all the same.
K point is 0.333 0.333 0.000 coordinates. Am I wrong?
I attached my input and output for band calculations.
 
 
04.11.2016, 22:03, "Ari P Seitsonen" :
> Dear Andrey,
>
>    This combination of number of unit cells and k points does not include
> the point K in the Brillouin zone; what if you try with "9 9 1" (or "6 6
> 1" is faster)? Or you could perform a band structure calculation, with
> paths/points where the K is included.
>
>  Greetings,
>
> apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>    Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
>  Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>  Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
>
> On Fri, 4 Nov 2016, Andrey Chibisov wrote:
>
>>  Dear  Ari,
>>  I attached my input file and pseudopotential.
>>  I used fully-relativistic case.
>>
>>  04.11.2016, 19:47, "Ari P Seitsonen" :
>>>  Dear Andrey,
>>>
>>> It would be useful if you would tell somewhat more for what you did in
>>>  your calculations; for example the input file. Did you try a
>>>  non-relativistic case, do you obtain the correct Dirac cone? If not, you
>>>  might have a problem with your k points (or the structure). Just guessing
>>>  here...
>>>
>>>   Greetings from Paris,
>>>
>>>  apsi
>>>
>>>  
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>>> Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
>>>   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>>>   Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
>>>
>>>  On Fri, 4 Nov 2016, Andrey Chibisov wrote:
>>>
   Dear Colleagues,
   I can not get the correct band gap for silicene.
   I used the pseudopotential and all the parameters as in the work Appl. 
Phys. Lett. 106, 183107 (2015)
(http://dx.doi.org/10.1063/1.4919885).
   Please help me with pseudopotential.
   With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got the 
band gap about 0.7 eV in K point, but according to work Appl. Phys.
Lett. 106, 183107 it was 1.5 meV.

   --
   Best regards,
   Andrey Chibisov. Ph.D.
   Numerical method of mathematical physics Laboratory,
   Computational Center, Russian Academy of Sciences.
   Khabarovsk, Russia
   Web page: https://www.researchgate.net/profile/A_Chibisov
   http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
   ___
   Pw_forum mailing list
   Pw_forum@pwscf.org
   http://pwscf.org/mailman/listinfo/pw_forum
>>>  ,
>>>
>>>  ___
>>>  Pw_forum mailing list
>>>  Pw_forum@pwscf.org
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>>
>>  --
>>  Best regards,
>>  Andrey Chibisov. Ph.D.
>>  Numerical method of mathematical physics Laboratory,
>>  Computational Center, Russian Academy of Sciences.
>>  Khabarovsk, Russia
>>  Web page: https://www.researchgate.net/profile/A_Chibisov
>>  http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
 
-- 
Best regards,
Andrey Chibisov. Ph.D.
Numerical method of mathematical physics Laboratory,
Computational Center, Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov
http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
 

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Re: [Pw_forum] Si pseudopotential for Silicene

[Максим Арсентьев]

try another psp, norm-concerving) it is more robust

2016-11-04 15:47 GMT+03:00 Andrey Chibisov :

> Dear Maxim,
> The geometry is correct.
> The nband is 135 and the electron number is 128, because I want to see
> band gap.
>
>
> 04.11.2016, 22:37, "Максим Арсентьев" :
>
> Also did you set nbnd properly? Comment it and re-run, but first check
> what you properly set geometry and coordinates.
>
> 2016-11-04 15:26 GMT+03:00 Максим Арсентьев :
>
> Are you sure what you properly set coordinates? celldm(3)=c/a = 0.
> 678182368, so you have small c.
> Could you check yoursef by opening output files in VESTA, xcrysden?
>
> 2016-11-04 15:09 GMT+03:00 Andrey Chibisov :
>
> Dear Willy,
> Silicene have direct band gap in K-point (Appl. Phys. Lett. 106, 183107
> (2015), Phys. Rev. Lett. 107, 076802 (2011)).
> I want to get correct electronic structure to make sure that other
> properties are trusty.
>
>
> 04.11.2016, 19:55, "Willy Kohn" :
> > Si has a indirect band gap, so, you might want to check the smallest gap
> in your calculation instead of at K point, I guess.
> >
> > On 2016/11/4 17:28, Максим Арсентьев wrote:
> >> Hi my old friend,
> >>
> >> You are now on QE forum, as I know GW in abinit allows get correct band
> gap. Which approximation do the authors use?
> >>
> >> пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал:
> >>> Dear Colleagues,
> >>> I can not get the correct band gap for silicene.
> >>> I used the pseudopotential and all the parameters as in the work Appl.
> Phys. Lett. 106, 183107 (2015) (http://dx.doi.org/10.1063/1.4919885).
> >>> Please help me with pseudopotential.
> >>> With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got the
> band gap about 0.7 eV in K point, but according to work Appl. Phys. Lett.
> 106, 183107 it was 1.5 meV.
> >>>
> >>> --
> >>> Best regards,
> >>> Andrey Chibisov. Ph.D.
> >>> Numerical method of mathematical physics Laboratory,
> >>> Computational Center, Russian Academy of Sciences.
> >>> Khabarovsk, Russia
> >>> Web page: https://www.researchgate.net/profile/A_Chibisov
> >>> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
> >>> ___
> >>> Pw_forum mailing list
> >>> Pw_forum@pwscf.org
> >>> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >> --
> >> Best wishes,
> >> Maxim Arsent'ev, Ph.D. (Chemistry)
> >> Laboratory of research of nanostructures
> >> Institute of Silicate Chemistry of RAS
> >>
> >> ___ Pw_forum mailing list
> Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
> > ,
> >
> > ___
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> > Pw_forum@pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
> Best regards,
> Andrey Chibisov. Ph.D.
> Numerical method of mathematical physics Laboratory,
> Computational Center, Russian Academy of Sciences.
> Khabarovsk, Russia
> Web page: https://www.researchgate.net/profile/A_Chibisov
> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Best wishes,
> Maxim Arsent'ev, Ph.D. (Chemistry)
> Laboratory of research of nanostructures
> Institute of Silicate Chemistry of RAS
>
>
>
> --
> Best wishes,
> Maxim Arsent'ev, Ph.D. (Chemistry)
> Laboratory of research of nanostructures
> Institute of Silicate Chemistry of RAS
> ,
>
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>
>
>
> --
> Best regards,
> Andrey Chibisov. Ph.D.
> Numerical method of mathematical physics Laboratory,
> Computational Center, Russian Academy of Sciences.
> Khabarovsk, Russia
> Web page: https://www.researchgate.net/profile/A_Chibisov
> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
>
>
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-- 
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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Re: [Pw_forum] Si pseudopotential for Silicene

[Andrey Chibisov]

Dear Maxim,The geometry is correct.The nband is 135 and the electron number is 128, because I want to see band gap.  04.11.2016, 22:37, "Максим Арсентьев" :Also did you set nbnd properly? Comment it and re-run, but first check what you properly set geometry and coordinates. 2016-11-04 15:26 GMT+03:00 Максим Арсентьев :Are you sure what you properly set coordinates? celldm(3)=c/a = 0.678182368, so you have small c.Could you check yoursef by opening output files in VESTA, xcrysden? 2016-11-04 15:09 GMT+03:00 Andrey Chibisov :Dear Willy,Silicene have direct band gap in K-point (Appl. Phys. Lett. 106, 183107 (2015), Phys. Rev. Lett. 107, 076802 (2011)).I want to get correct electronic structure to make sure that other properties are trusty.04.11.2016, 19:55, "Willy Kohn" :> Si has a indirect band gap, so, you might want to check the smallest gap in your calculation instead of at K point, I guess.>> On 2016/11/4 17:28, Максим Арсентьев wrote:>> Hi my old friend, You are now on QE forum, as I know GW in abinit allows get correct band gap. Which approximation do the authors use? пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал:>>> Dear Colleagues,>>> I can not get the correct band gap for silicene.>>> I used the pseudopotential and all the parameters as in the work Appl. Phys. Lett. 106, 183107 (2015) (http://dx.doi.org/10.1063/1.4919885).>>> Please help me with pseudopotential.>>> With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got the band gap about 0.7 eV in K point, but according to work Appl. Phys. Lett. 106, 183107 it was 1.5 meV.>> -->>> Best regards,>>> Andrey Chibisov. Ph.D.>>> Numerical method of mathematical physics Laboratory,>>> Computational Center, Russian Academy of Sciences.>>> Khabarovsk, Russia>>> Web page: https://www.researchgate.net/profile/A_Chibisov>>> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en>>> ___>>> Pw_forum mailing list>>> Pw_forum@pwscf.org>>> http://pwscf.org/mailman/listinfo/pw_forum -->> Best wishes,>> Maxim Arsent'ev, Ph.D. (Chemistry)>> Laboratory of research of nanostructures>> Institute of Silicate Chemistry of RAS ___ 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-- Best regards,Andrey Chibisov. Ph.D.Numerical method of mathematical physics Laboratory,Computational Center, Russian Academy of Sciences.Khabarovsk, RussiaWeb page: https://www.researchgate.net/profile/A_Chibisovhttp://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en___Pw_forum mailing listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum  --Best wishes,Maxim Arsent'ev, Ph.D. (Chemistry)Laboratory of research of nanostructuresInstitute of Silicate Chemistry of RAS  --Best wishes,Maxim Arsent'ev, Ph.D. (Chemistry)Laboratory of research of nanostructuresInstitute of Silicate Chemistry of RAS,___Pw_forum mailing listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum  -- Best regards,Andrey Chibisov. Ph.D.Numerical method of mathematical physics Laboratory,Computational Center, Russian Academy of Sciences.Khabarovsk, RussiaWeb page: https://www.researchgate.net/profile/A_Chibisovhttp://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en ___
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Re: [Pw_forum] Si pseudopotential for Silicene

[Andrey Chibisov]

Dear Maxim,
My periodic box size is 15.46726x15.46726x10.48962 A. It is enough to absence 
of a interaction between a periodic image.

04.11.2016, 20:12, "Максим Арсентьев" :
> What is the periodic box size? I noted for MoS2 the smaller space between 
> layers, the smaller band gap or vice versa)
>
> пятница, 4 ноября 2016 г. пользователь Willy Kohn написал:
>> Si has a indirect band gap, so, you might want to check the smallest gap in 
>> your calculation instead of at K point, I guess.
>>
>> On 2016/11/4 17:28, Максим Арсентьев wrote:
>>> Hi my old friend,
>>>
>>> You are now on QE forum, as I know GW in abinit allows get correct band 
>>> gap. Which approximation do the authors use?
>>>
>>> пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал:
 Dear Colleagues,
 I can not get the correct band gap for silicene.
 I used the pseudopotential and all the parameters as in the work Appl. 
 Phys. Lett. 106, 183107 (2015) (http://dx.doi.org/10.1063/1.4919885).
 Please help me with pseudopotential.
 With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got the band 
 gap about 0.7 eV in K point, but according to work Appl. Phys. Lett. 106, 
 183107 it was 1.5 meV.

 --
 Best regards,
 Andrey Chibisov. Ph.D.
 Numerical method of mathematical physics Laboratory,
 Computational Center, Russian Academy of Sciences.
 Khabarovsk, Russia
 Web page: https://www.researchgate.net/profile/A_Chibisov
 http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
 ___
 Pw_forum mailing list
 Pw_forum@pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>> --
>>> Best wishes,
>>> Maxim Arsent'ev, Ph.D. (Chemistry)
>>> Laboratory of research of nanostructures
>>> Institute of Silicate Chemistry of RAS
>>>
>>> ___ Pw_forum mailing list 
>>> Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Best wishes,
> Maxim Arsent'ev, Ph.D. (Chemistry)
> Laboratory of research of nanostructures
> Institute of Silicate Chemistry of RAS
>
> ,
>
> ___
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-- 
Best regards,
Andrey Chibisov. Ph.D.
Numerical method of mathematical physics Laboratory,
Computational Center, Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov
http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
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Re: [Pw_forum] Si pseudopotential for Silicene

[Максим Арсентьев]

Also did you set nbnd properly? Comment it and re-run, but first check what
you properly set geometry and coordinates.

2016-11-04 15:26 GMT+03:00 Максим Арсентьев :

> Are you sure what you properly set coordinates? celldm(3)=c/a =
> 0.678182368, so you have small c.
> Could you check yoursef by opening output files in VESTA, xcrysden?
>
> 2016-11-04 15:09 GMT+03:00 Andrey Chibisov :
>
>> Dear Willy,
>> Silicene have direct band gap in K-point (Appl. Phys. Lett. 106, 183107
>> (2015), Phys. Rev. Lett. 107, 076802 (2011)).
>> I want to get correct electronic structure to make sure that other
>> properties are trusty.
>>
>>
>> 04.11.2016, 19:55, "Willy Kohn" :
>> > Si has a indirect band gap, so, you might want to check the smallest
>> gap in your calculation instead of at K point, I guess.
>> >
>> > On 2016/11/4 17:28, Максим Арсентьев wrote:
>> >> Hi my old friend,
>> >>
>> >> You are now on QE forum, as I know GW in abinit allows get correct
>> band gap. Which approximation do the authors use?
>> >>
>> >> пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал:
>> >>> Dear Colleagues,
>> >>> I can not get the correct band gap for silicene.
>> >>> I used the pseudopotential and all the parameters as in the work
>> Appl. Phys. Lett. 106, 183107 (2015) (http://dx.doi.org/10.1063/1.4919885
>> ).
>> >>> Please help me with pseudopotential.
>> >>> With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got
>> the band gap about 0.7 eV in K point, but according to work Appl. Phys.
>> Lett. 106, 183107 it was 1.5 meV.
>> >>>
>> >>> --
>> >>> Best regards,
>> >>> Andrey Chibisov. Ph.D.
>> >>> Numerical method of mathematical physics Laboratory,
>> >>> Computational Center, Russian Academy of Sciences.
>> >>> Khabarovsk, Russia
>> >>> Web page: https://www.researchgate.net/profile/A_Chibisov
>> >>> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
>> >>> ___
>> >>> Pw_forum mailing list
>> >>> Pw_forum@pwscf.org
>> >>> http://pwscf.org/mailman/listinfo/pw_forum
>> >>
>> >> --
>> >> Best wishes,
>> >> Maxim Arsent'ev, Ph.D. (Chemistry)
>> >> Laboratory of research of nanostructures
>> >> Institute of Silicate Chemistry of RAS
>> >>
>> >> ___ 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
>>
>>
>> --
>> Best regards,
>> Andrey Chibisov. Ph.D.
>> Numerical method of mathematical physics Laboratory,
>> Computational Center, Russian Academy of Sciences.
>> Khabarovsk, Russia
>> Web page: https://www.researchgate.net/profile/A_Chibisov
>> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Best wishes,
> Maxim Arsent'ev, Ph.D. (Chemistry)
> Laboratory of research of nanostructures
> Institute of Silicate Chemistry of RAS
>



-- 
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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Re: [Pw_forum] Si pseudopotential for Silicene

[Максим Арсентьев]

Are you sure what you properly set coordinates? celldm(3)=c/a =
0.678182368, so you have small c.
Could you check yoursef by opening output files in VESTA, xcrysden?

2016-11-04 15:09 GMT+03:00 Andrey Chibisov :

> Dear Willy,
> Silicene have direct band gap in K-point (Appl. Phys. Lett. 106, 183107
> (2015), Phys. Rev. Lett. 107, 076802 (2011)).
> I want to get correct electronic structure to make sure that other
> properties are trusty.
>
>
> 04.11.2016, 19:55, "Willy Kohn" :
> > Si has a indirect band gap, so, you might want to check the smallest gap
> in your calculation instead of at K point, I guess.
> >
> > On 2016/11/4 17:28, Максим Арсентьев wrote:
> >> Hi my old friend,
> >>
> >> You are now on QE forum, as I know GW in abinit allows get correct band
> gap. Which approximation do the authors use?
> >>
> >> пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал:
> >>> Dear Colleagues,
> >>> I can not get the correct band gap for silicene.
> >>> I used the pseudopotential and all the parameters as in the work Appl.
> Phys. Lett. 106, 183107 (2015) (http://dx.doi.org/10.1063/1.4919885).
> >>> Please help me with pseudopotential.
> >>> With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got the
> band gap about 0.7 eV in K point, but according to work Appl. Phys. Lett.
> 106, 183107 it was 1.5 meV.
> >>>
> >>> --
> >>> Best regards,
> >>> Andrey Chibisov. Ph.D.
> >>> Numerical method of mathematical physics Laboratory,
> >>> Computational Center, Russian Academy of Sciences.
> >>> Khabarovsk, Russia
> >>> Web page: https://www.researchgate.net/profile/A_Chibisov
> >>> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
> >>> ___
> >>> Pw_forum mailing list
> >>> Pw_forum@pwscf.org
> >>> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >> --
> >> Best wishes,
> >> Maxim Arsent'ev, Ph.D. (Chemistry)
> >> Laboratory of research of nanostructures
> >> Institute of Silicate Chemistry of RAS
> >>
> >> ___ Pw_forum mailing list
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> > ,
> >
> > ___
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>
> --
> Best regards,
> Andrey Chibisov. Ph.D.
> Numerical method of mathematical physics Laboratory,
> Computational Center, Russian Academy of Sciences.
> Khabarovsk, Russia
> Web page: https://www.researchgate.net/profile/A_Chibisov
> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
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-- 
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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Re: [Pw_forum] Si pseudopotential for Silicene

[Andrey Chibisov]

Dear Ari,I performed a band structure calculation (16x16x16), with paths/points where the K is included.But the band gap is about 0.7 eV, all the same.K point is 0.333 0.333 0.000 coordinates. Am I wrong?I attached my input and output for band calculations.  04.11.2016, 22:03, "Ari P Seitsonen" :> Dear Andrey,>>    This combination of number of unit cells and k points does not include> the point K in the Brillouin zone; what if you try with "9 9 1" (or "6 6> 1" is faster)? Or you could perform a band structure calculation, with> paths/points where the K is included.>>  Greetings,>> apsi>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=->    Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/>  Ecole Normale Supérieure (ENS), Département de Chimie, Paris>  Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935>> On Fri, 4 Nov 2016, Andrey Chibisov wrote:>>>  Dear  Ari,>>  I attached my input file and pseudopotential.>>  I used fully-relativistic case.  04.11.2016, 19:47, "Ari P Seitsonen" :>>>  Dear Andrey,>> It would be useful if you would tell somewhat more for what you did in>>>  your calculations; for example the input file. Did you try a>>>  non-relativistic case, do you obtain the correct Dirac cone? If not, you>>>  might have a problem with your k points (or the structure). Just guessing>>>  here...>>   Greetings from Paris,>>  apsi>>  -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=->>> Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/>>>   Ecole Normale Supérieure (ENS), Département de Chimie, Paris>>>   Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935>>  On Fri, 4 Nov 2016, Andrey Chibisov wrote:>>>   Dear Colleagues,   I can not get the correct band gap for silicene.   I used the pseudopotential and all the parameters as in the work Appl. Phys. Lett. 106, 183107 (2015) (http://dx.doi.org/10.1063/1.4919885).   Please help me with pseudopotential.   With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got the band gap about 0.7 eV in K point, but according to work Appl. Phys. Lett. 106, 183107 it was 1.5 meV.   --   Best regards,   Andrey Chibisov. Ph.D.   Numerical method of mathematical physics Laboratory,   Computational Center, Russian Academy of Sciences.   Khabarovsk, Russia   Web page: https://www.researchgate.net/profile/A_Chibisov   http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en   ___   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  -->>  Best regards,>>  Andrey Chibisov. Ph.D.>>  Numerical method of mathematical physics Laboratory,>>  Computational Center, Russian Academy of Sciences.>>  Khabarovsk, Russia>>  Web page: https://www.researchgate.net/profile/A_Chibisov>>  http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en -- Best regards,Andrey Chibisov. Ph.D.Numerical method of mathematical physics Laboratory,Computational Center, Russian Academy of Sciences.Khabarovsk, RussiaWeb page: https://www.researchgate.net/profile/A_Chibisovhttp://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en 
calculation ='bands',
verbosity = 'high',
restart_mode='from_scratch',
pseudo_dir='/home/andreichibisov/espresso/Silicene/'
outdir='/home/andreichibisov/espresso/Silicene/Si/temp'
/

ibrav = 4,
celldm(1) = 29.2288818501624748,
celldm(3) = 0.678182368,
nat = 32,
ntyp = 1,
ecutwfc = 50,
ecutrho=400,
occupations = 'smearing', smearing = 'gauss', degauss = 0.02,
nosym=.true.,
starting_magnetization(1) = 0.4,
   lspinorb=.true.,
   noncolin=.true.,
nbnd =135, 
/

conv_thr = 1.D-6,
mixing_beta = 0.3,
/
#
#ion_dynamics = 'bfgs',
#/
#
#cell_dynamics = 'bfgs',
#cell_dofree = 'xy',
/
ATOMIC_SPECIES
Si 28.0855 Si.pbesol.UPF
ATOMIC_POSITIONS (crystal)
Si  -0.00202   -0.014680.55983
Si   0.081430.151980.51803
Si   0.24798   -0.014680.55983
Si   0.331430.151980.51803   
Si   0.49798   -0.014680.55983
Si   0.581430.151980.51803
Si   0.74798   -0.014680.55983   
Si   0.831430.151980.51803
Si  -0.002020.235320.55983
Si   0.081430.401980.51803
Si   0.247980.235320.55983   
Si   0.331430.401980.51803
Si   0.497980.235320.55983
Si   0.581430.401980.51803
Si   0.747980.235320.55983
Si   0.831430.401980.51803
Si  -0.002020.485330.55983
Si   0.081430.651980.51803   
Si   0.247980.485330.55983
Si   0.331430.651980.51803
Si   0.497980.485330.55983   
Si  

Re: [Pw_forum] Si pseudopotential for Silicene

[Andrey Chibisov]

Dear Willy,
Silicene have direct band gap in K-point (Appl. Phys. Lett. 106, 183107 (2015), 
Phys. Rev. Lett. 107, 076802 (2011)).
I want to get correct electronic structure to make sure that other properties 
are trusty.


04.11.2016, 19:55, "Willy Kohn" :
> Si has a indirect band gap, so, you might want to check the smallest gap in 
> your calculation instead of at K point, I guess.
>
> On 2016/11/4 17:28, Максим Арсентьев wrote:
>> Hi my old friend,
>>
>> You are now on QE forum, as I know GW in abinit allows get correct band gap. 
>> Which approximation do the authors use?
>>
>> пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал:
>>> Dear Colleagues,
>>> I can not get the correct band gap for silicene.
>>> I used the pseudopotential and all the parameters as in the work Appl. 
>>> Phys. Lett. 106, 183107 (2015) (http://dx.doi.org/10.1063/1.4919885).
>>> Please help me with pseudopotential.
>>> With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got the band 
>>> gap about 0.7 eV in K point, but according to work Appl. Phys. Lett. 106, 
>>> 183107 it was 1.5 meV.
>>>
>>> --
>>> Best regards,
>>> Andrey Chibisov. Ph.D.
>>> Numerical method of mathematical physics Laboratory,
>>> Computational Center, Russian Academy of Sciences.
>>> Khabarovsk, Russia
>>> Web page: https://www.researchgate.net/profile/A_Chibisov
>>> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>> --
>> Best wishes,
>> Maxim Arsent'ev, Ph.D. (Chemistry)
>> Laboratory of research of nanostructures
>> Institute of Silicate Chemistry of RAS
>>
>> ___ Pw_forum mailing list 
>> Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
> ,
>
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-- 
Best regards,
Andrey Chibisov. Ph.D.
Numerical method of mathematical physics Laboratory,
Computational Center, Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov
http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
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Re: [Pw_forum] Si pseudopotential for Silicene

[Ari P Seitsonen]

Dear Andrey,

  This combination of number of unit cells and k points does not include 
the point K in the Brillouin zone; what if you try with "9 9 1" (or "6 6 
1" is faster)? Or you could perform a band structure calculation, with 
paths/points where the K is included.


Greetings,

   apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935


On Fri, 4 Nov 2016, Andrey Chibisov wrote:


Dear  Ari,
I attached my input file and pseudopotential.
I used fully-relativistic case.

04.11.2016, 19:47, "Ari P Seitsonen" :

Dear Andrey,

   It would be useful if you would tell somewhat more for what you did in
your calculations; for example the input file. Did you try a
non-relativistic case, do you obtain the correct Dirac cone? If not, you
might have a problem with your k points (or the structure). Just guessing
here...

 Greetings from Paris,

apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
 Ecole Normale Supérieure (ENS), Département de Chimie, Paris
 Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935

On Fri, 4 Nov 2016, Andrey Chibisov wrote:


 Dear Colleagues,
 I can not get the correct band gap for silicene.
 I used the pseudopotential and all the parameters as in the work Appl. Phys. 
Lett. 106, 183107 (2015) (http://dx.doi.org/10.1063/1.4919885).
 Please help me with pseudopotential.
 With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got the band gap 
about 0.7 eV in K point, but according to work Appl. Phys. Lett. 106, 183107 it 
was 1.5 meV.

 --
 Best regards,
 Andrey Chibisov. Ph.D.
 Numerical method of mathematical physics Laboratory,
 Computational Center, Russian Academy of Sciences.
 Khabarovsk, Russia
 Web page: https://www.researchgate.net/profile/A_Chibisov
 http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
 ___
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,

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--
Best regards,
Andrey Chibisov. Ph.D.
Numerical method of mathematical physics Laboratory,
Computational Center, Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov
http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
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Re: [Pw_forum] Si pseudopotential for Silicene

[Andrey Chibisov]

Dear  Ari,
I attached my input file and pseudopotential.
I used fully-relativistic case.

04.11.2016, 19:47, "Ari P Seitsonen" :
> Dear Andrey,
>
>    It would be useful if you would tell somewhat more for what you did in
> your calculations; for example the input file. Did you try a
> non-relativistic case, do you obtain the correct Dirac cone? If not, you
> might have a problem with your k points (or the structure). Just guessing
> here...
>
>  Greetings from Paris,
>
> apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>    Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
>  Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>  Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
>
> On Fri, 4 Nov 2016, Andrey Chibisov wrote:
>
>>  Dear Colleagues,
>>  I can not get the correct band gap for silicene.
>>  I used the pseudopotential and all the parameters as in the work Appl. 
>> Phys. Lett. 106, 183107 (2015) (http://dx.doi.org/10.1063/1.4919885).
>>  Please help me with pseudopotential.
>>  With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got the band 
>> gap about 0.7 eV in K point, but according to work Appl. Phys. Lett. 106, 
>> 183107 it was 1.5 meV.
>>
>>  --
>>  Best regards,
>>  Andrey Chibisov. Ph.D.
>>  Numerical method of mathematical physics Laboratory,
>>  Computational Center, Russian Academy of Sciences.
>>  Khabarovsk, Russia
>>  Web page: https://www.researchgate.net/profile/A_Chibisov
>>  http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
>>  ___
>>  Pw_forum mailing list
>>  Pw_forum@pwscf.org
>>  http://pwscf.org/mailman/listinfo/pw_forum
> ,
>
> ___
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-- 
Best regards,
Andrey Chibisov. Ph.D.
Numerical method of mathematical physics Laboratory,
Computational Center, Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov
http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en

calculation ='vc-relax',
verbosity = 'high',
restart_mode='from_scratch',
pseudo_dir='/home/andreichibisov/espresso/Silicene/'
outdir='/home/andreichibisov/espresso/Silicene/Si/temp'
/

ibrav = 4,
celldm(1) = 29.2288818501624748,
celldm(3) = 0.678182368,
nat = 32,
ntyp = 1,
ecutwfc = 50,
ecutrho=400,
occupations = 'smearing', smearing = 'gauss', degauss = 0.02,
nosym=.true.,
starting_magnetization(1) = 0.4,
   lspinorb=.true.,
   noncolin=.true.,
nbnd =135, 
/

conv_thr = 1.D-6,
mixing_beta = 0.3,
/

ion_dynamics = 'bfgs',
/

cell_dynamics = 'bfgs',
cell_dofree = 'xy',
/
ATOMIC_SPECIES
Si 28.0855 Si.pbesol.UPF
ATOMIC_POSITIONS (crystal)
Si  -0.00202   -0.014680.55983
Si   0.081430.151980.51803
Si   0.24798   -0.014680.55983
Si   0.331430.151980.51803   
Si   0.49798   -0.014680.55983
Si   0.581430.151980.51803
Si   0.74798   -0.014680.55983   
Si   0.831430.151980.51803
Si  -0.002020.235320.55983
Si   0.081430.401980.51803
Si   0.247980.235320.55983   
Si   0.331430.401980.51803
Si   0.497980.235320.55983
Si   0.581430.401980.51803
Si   0.747980.235320.55983
Si   0.831430.401980.51803
Si  -0.002020.485330.55983
Si   0.081430.651980.51803   
Si   0.247980.485330.55983
Si   0.331430.651980.51803
Si   0.497980.485330.55983   
Si   0.581430.651980.51803   
Si   0.747980.485320.55983
Si   0.831430.651980.51803
Si  -0.002020.735320.55983   
Si   0.081430.901980.51803
Si   0.247980.735330.55983
Si   0.331430.901980.51803   
Si   0.497980.735330.55983
Si   0.581430.901980.51803
Si   0.747980.735320.55983   
Si   0.831430.901980.51803   
K_POINTS automatic
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Re: [Pw_forum] Si pseudopotential for Silicene

[Andrey Chibisov]

Hello Maxim,Abinit is very slow. QE is more usefull.The authors used pbesol approximation. 04.11.2016, 19:32, "Максим Арсентьев" :Hi my old friend, You are now on QE forum, as I know GW in abinit allows get correct band gap. Which approximation do the authors use?пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал:Dear Colleagues,I can not get the correct band gap for silicene.I used the pseudopotential and all the parameters as in the work Appl. Phys. Lett. 106, 183107 (2015) (http://dx.doi.org/10.1063/1.4919885).Please help me with pseudopotential.With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got the band gap about 0.7 eV in K point, but according to work Appl. Phys. Lett. 106, 183107 it was 1.5 meV.--Best regards,Andrey Chibisov. Ph.D.Numerical method of mathematical physics Laboratory,Computational Center, Russian Academy of Sciences.Khabarovsk, RussiaWeb page: https://www.researchgate.net/profile/A_Chibisovhttp://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en___Pw_forum mailing listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum--Best wishes,Maxim Arsent'ev, Ph.D. (Chemistry)Laboratory of research of nanostructuresInstitute of Silicate Chemistry of RAS,___Pw_forum mailing listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum  -- Best regards,Andrey Chibisov. Ph.D.Numerical method of mathematical physics Laboratory,Computational Center, Russian Academy of Sciences.Khabarovsk, RussiaWeb page: https://www.researchgate.net/profile/A_Chibisovhttp://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en ___
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Re: [Pw_forum] Si pseudopotential for Silicene

[Максим Арсентьев]

What is the periodic box size? I noted for MoS2 the smaller space between
layers, the smaller band gap or vice versa)

пятница, 4 ноября 2016 г. пользователь Willy Kohn написал:

> Si has a indirect band gap, so, you might want to check the smallest gap
> in your calculation instead of at K point, I guess.
>
> On 2016/11/4 17:28, Максим Арсентьев wrote:
>
> Hi my old friend,
>
> You are now on QE forum, as I know GW in abinit allows get correct band
> gap. Which approximation do the authors use?
>
> пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал:
>
>> Dear Colleagues,
>> I can not get the correct band gap for silicene.
>> I used the pseudopotential and all the parameters as in the work Appl.
>> Phys. Lett. 106, 183107 (2015) (http://dx.doi.org/10.1063/1.4919885).
>> Please help me with pseudopotential.
>> With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got the
>> band gap about 0.7 eV in K point, but according to work Appl. Phys. Lett.
>> 106, 183107 it was 1.5 meV.
>>
>> --
>> Best regards,
>> Andrey Chibisov. Ph.D.
>> Numerical method of mathematical physics Laboratory,
>> Computational Center, Russian Academy of Sciences.
>> Khabarovsk, Russia
>> Web page: https://www.researchgate.net/profile/A_Chibisov
>> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
>> ___
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>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Best wishes,
> Maxim Arsent'ev, Ph.D. (Chemistry)
> Laboratory of research of nanostructures
> Institute of Silicate Chemistry of RAS
>
>
>
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>
>

-- 
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Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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Re: [Pw_forum] Si pseudopotential for Silicene

[Willy Kohn]

Si has a indirect band gap, so, you might want to check the smallest gap 
in your calculation instead of at K point, I guess.



On 2016/11/4 17:28, Максим Арсентьев wrote:

Hi my old friend,

You are now on QE forum, as I know GW in abinit allows get correct 
band gap. Which approximation do the authors use?


пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал:

Dear Colleagues,
I can not get the correct band gap for silicene.
I used the pseudopotential and all the parameters as in the work
Appl. Phys. Lett. 106, 183107 (2015)
(http://dx.doi.org/10.1063/1.4919885
).
Please help me with pseudopotential.
With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got
the band gap about 0.7 eV in K point, but according to work Appl.
Phys. Lett. 106, 183107 it was 1.5 meV.

--
Best regards,
Andrey Chibisov. Ph.D.
Numerical method of mathematical physics Laboratory,
Computational Center, Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov

http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en

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--
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS



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Re: [Pw_forum] Si pseudopotential for Silicene

[Ari P Seitsonen]

Dear Andrey,

  It would be useful if you would tell somewhat more for what you did in 
your calculations; for example the input file. Did you try a 
non-relativistic case, do you obtain the correct Dirac cone? If not, you 
might have a problem with your k points (or the structure). Just guessing 
here...


Greetings from Paris,

   apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935


On Fri, 4 Nov 2016, Andrey Chibisov wrote:


Dear Colleagues,
I can not get the correct band gap for silicene. 
I used the pseudopotential and all the parameters as in the work Appl. Phys. Lett. 106, 183107 (2015) (http://dx.doi.org/10.1063/1.4919885). 
Please help me with pseudopotential.

With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got the band gap 
about 0.7 eV in K point, but according to work Appl. Phys. Lett. 106, 183107 it 
was 1.5 meV.

--
Best regards,
Andrey Chibisov. Ph.D.
Numerical method of mathematical physics Laboratory,
Computational Center, Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov
http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
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Re: [Pw_forum] Si pseudopotential for Silicene

[Максим Арсентьев]

Hi my old friend,

You are now on QE forum, as I know GW in abinit allows get correct band
gap. Which approximation do the authors use?

пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал:

> Dear Colleagues,
> I can not get the correct band gap for silicene.
> I used the pseudopotential and all the parameters as in the work Appl.
> Phys. Lett. 106, 183107 (2015) (http://dx.doi.org/10.1063/1.4919885).
> Please help me with pseudopotential.
> With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got the
> band gap about 0.7 eV in K point, but according to work Appl. Phys. Lett.
> 106, 183107 it was 1.5 meV.
>
> --
> Best regards,
> Andrey Chibisov. Ph.D.
> Numerical method of mathematical physics Laboratory,
> Computational Center, Russian Academy of Sciences.
> Khabarovsk, Russia
> Web page: https://www.researchgate.net/profile/A_Chibisov
> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
> ___
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum



-- 
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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Re: [Pw_forum] the error: "ortho went bananas" in cp.x run

[Paolo Giannozzi]

Try to start the run with orthogonalization='Gram-Schmidt'

Paolo

On Fri, Nov 4, 2016 at 7:27 AM, 周凯旋 <13051613...@163.com> wrote:

> Dear all!
>
>
>  I am trying to run the cp.x for my system. But always get a
> error messages:
>  **Error in routine ortho(1): *ortho went bananas*.**
>  I have looked at the manal. It show that if it doesn't converge
> reduce the timestep, or use options ortho_max and ortho_eps. But
> no matter how i adjust parameter, it doesn't work.
>
> Here i am attaching my cp.x input file for your kind reference.
>
> 
> calculation = 'cp'
> dt = 2.0 iprint = 10 isave = 100
> ndw = 53
> ndr = 52
> outdir = './out/'
> nstep = 1
> prefix = 'ABX3wfopt' restart_mode = 'restart' verbosity = 'high'
> wf_collect = .false.
> ekin_conv_thr=1.e-5, etot_conv_thr=1.e-7, forc_conv_thr=1.e-5,
> pseudo_dir='./' / 
> celldm(3)=1.4459
> ecutrho = 120.0 ecutwfc = 30.0 ibrav = 7 celldm(1)=33.1948 nat = 96
> ntyp = 5 nr1b = 24 nr2b = 24 nr3b = 24 /
> emass_cutoff = 3.0
>  electron_damping = 0.1 electron_dynamics = 'damp' emass = 400
> electron_temperature = 'not_controlled' /
> ion_temperature='not_controlled'
>  ion_dynamics = 'damp' ion_damping=0.02 /
> H 1.0 H.pbe-rrkjus_psl.0.1.UPF
> ATOMIC_SPECIES Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF I 126.9
> I.pbe-n-rrkjus_psl.0.2.UPF C 12.0 C.pbe-n-rrkjus_psl.0.1.UPF N 14.0
> N.pbe-n-rrkjus_psl.0.1.UPF
> ATOMIC_POSITIONS angstrom
> Pb 4.2403 4.7040 6.2142
> Pb 13.0233 4.7040 6.2142
> Pb 4.2403 13.4870 6.2142
> **
> H 1.6831 0.8538 27.9733
> H 10.6759 -1.1096 25.9846
> H 10.4661 0.8538 27.9733
> Best regards,
>
> School of Renewable Energy, North China Electric Power University,
> Beijing, 102206, China
>
>
>
>
>
>
>
>
>
>
>
>
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>



-- 
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
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[Pw_forum] the error: "ortho went bananas" in cp.x run

[周凯旋]

Dear all!
I am trying to run the cp.x for my system. But always get aerror messages: 
**Error in routine ortho(1): ortho went bananas.** I have looked at the manal. 
It show that if it doesn't convergereduce the timestep, or use options 
ortho_max and ortho_eps. But no matter how i adjust parameter, it doesn't 
work.Here i am attaching my cp.x input file for your kind reference.
calculation = 'cp'
dt = 2.0 iprint = 10 isave = 100
ndw = 53
ndr = 52
outdir = './out/'
nstep = 1
prefix = 'ABX3wfopt' restart_mode = 'restart' verbosity = 'high' wf_collect = 
.false.
ekin_conv_thr=1.e-5, etot_conv_thr=1.e-7, forc_conv_thr=1.e-5, pseudo_dir='./' 
/ 
celldm(3)=1.4459
ecutrho = 120.0 ecutwfc = 30.0 ibrav = 7 celldm(1)=33.1948 nat = 96
ntyp = 5 nr1b = 24 nr2b = 24 nr3b = 24 /
emass_cutoff = 3.0
 electron_damping = 0.1 electron_dynamics = 'damp' emass = 400 
electron_temperature = 'not_controlled' /
ion_temperature='not_controlled'
 ion_dynamics = 'damp' ion_damping=0.02 /
H 1.0 H.pbe-rrkjus_psl.0.1.UPF
ATOMIC_SPECIES Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF I 126.9 
I.pbe-n-rrkjus_psl.0.2.UPF C 12.0 C.pbe-n-rrkjus_psl.0.1.UPF N 14.0 
N.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
Pb 4.2403 4.7040 6.2142  
Pb 13.0233 4.7040 6.2142
Pb 4.2403 13.4870 6.2142 
**
H 1.6831 0.8538 27.9733
H 10.6759 -1.1096 25.9846
H 10.4661 0.8538 27.9733  
Best regards,
School of Renewable Energy, North China Electric Power University, 
Beijing, 102206, China




 






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Re: [Pw_forum] method to create high-symmetry k-paths?

[Mohammed Ghadiyali]

Hi,


This research paper might also help, It contains high symettry path for all 
systems.


 link: https://arxiv.org/abs/1004.2974


Regards,

Ghdaiyali Mohammed Kader.
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