[Pw_forum] Specifying initial velocities in MD

[Ilya Ryabinkin]

Dear colleagues:
is it possible to specify initial velocities for atoms in pwscf/md
run? From input description seems like not, but may be someone could
make a trick tampering with restart files?

-- 
***
Ilya Ryabinkin
 Postdoctoral Scholar
  Physical and Environmental Sciences
   University of Toronto Scarborough
  http://www.utsc.utoronto.ca/~aizmaylov/Members.html
***
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Re: [Pw_forum] (no subject)

[Giovanni Cantele]

there are online crystallographic resources to get coordinates of k-points 
(take care of units!), for example:
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list?gnum=18

QE is also able (as far as I remember not for all lattices, but the Bi2Se3 
trigonal lattice is included!) to recognise
directly labels of special points in the BZ, but for this you should carefully 
read the guide Doc/brillouin_zones.pdf

Which points to select are easily found in published papers on the same 
material.

Giovanni


> On 19 Mar 2016, at 12:44, Abdullahi Lawal  wrote:
> 
> Hello quantum espresso user
> Somebody should help me on how to gets kpoints for band structure of Bi2Se3.
> Abdullahi Lawal
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Re: [Pw_forum] Error on band structure plot: only points showing

[Giovanni Cantele]

It is quite unlikely that k-points disappear somewhere, more likely there is an 
error in your input file(s), but it is quite difficult to guess it without the 
input files. Probably, the k-point path you specified for the non 
self-consistent calculation contains some mistake.
Of course the “continuous lines” you expect are not wave functions (as 
erroneously typed in the e-mail) but energy bands.

Giovanni


> On 20 Mar 2016, at 17:44, Ridwan Agbaoye  wrote:
> 
> Good day Everyone
> I plotted a band structure of a compound and i realized that instead of the 
> wavefunction showing lines connected with points i only have points on my 
> plot. i dont know where the point disappear to..
>  
> I perform my calculations on a cluster machine, i will appreciate if i can 
> get ideas on how to fix this challenge
>  
> copies of the band structure plot are attached to this mail 
>  
> Agbaoye Ridwan Olamide
> Federal University of Agriculture, Abeokuta
> M.Sc(in view)
>  
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[Pw_forum] Error on band structure plot: only points showing

[Ridwan Agbaoye]

Good day Everyone

Iplotted a band structure of a compound and i realized that instead of 
thewavefunction showing lines connected with points i only have points on my 
plot.i dont know where the point disappear to..


 
Iperform my calculations on a cluster machine, i will appreciate if i can 
getideas on how to fix this challenge


 
copiesof the band structure plot are attached to this mail 


 
AgbaoyeRidwan Olamide

FederalUniversity of Agriculture, Abeokuta

M.Sc(inview)


 
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Re: [Pw_forum] vc-relax problem

[David Foster]

Thanks Mostafa, I got it :-)

Regards
 
 David Foster
 
 Ph.D. Student of Chemistry


On Sun, 3/20/16, Mostafa Youssef  wrote:

 Subject: Re: [Pw_forum] vc-relax problem
 To: "pw_forum@pwscf.org" 
 Date: Sunday, March 20, 2016, 1:10 AM
 
 
 
  
 #yiv2696291800 P
 {margin-top:0;margin-bottom:0;}
 
 
 Dear
 David,
 
 
 
 
 
 In principle, starting from a 2D material and applying
 vc_relax should end up with the 3D version of the material.
 That is in the graphene case you should end up with graphite
 upon complete convergence.  I doubt that this
 simulation is your intention here.
 
 
 
 If you would like , instead, to study biaxial strain effect
 on doped graphene, then simple manual changes of the a and b
 of the supercell and relax  calculation should do the
 job. 
 
 
 
 
 
 
 
 
 Best Regards,
 
 Mostafa 
 
 MIT
 
 
 
 
 -Inline Attachment Follows-
 
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