[Pw_forum] c_bands: eigenvalues not converged ina bilayer graphene calculations with an electric field

[Elie Moujaes]

Thanks for Professors Eyvaz and Paulo's suggestions and for their time. 

 

Regards
 


Date: Mon, 19 Jul 2010 12:15:10 -0700
From: eyvaz_isaev at yahoo.com
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] c_bands: eigenvalues not converged ina bilayer graphene calculations with an electric field




Dear Elie,

Have you read a discussion tree about this message in the forum, or even simpler - User Guide?

> ecutwfc = 60.D0 
> C  12.00000  C.pz-rrkjus.UPF

You vast time with such kind unusually   high cutoff energy with US-type pseudopotential for  which is ecutwfc  typically is about 25-30Ry. Besides, you should add "ecutrho", 8-10 times of ecutwfc. For more information please see User Guide in your QE distribution directory.


>smearing='XYZ'

Is it really used in your  calculations?

Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


 
 
 /
 &system    
    ibrav=  4, celldm(1) =4.608737, celldm(3)=5.330410, nat=4, ntyp= 1,
    ecutwfc = 60.D0, nosym=.true.,occupations='smearing', smearing='XYZ', degauss=0.01
/
 &electrons
    conv_thr=1.D-8,     
    mixing_beta=0.1D0,
    mixing_mode='local-TF'
    efield_cart(1) = 0.0,
    efield_cart(2) = 0.0,
    efield_cart(3) = 0.00275021,
 /
ATOMIC_SPECIES
 C  12.00000  C.pz-rrkjus.UPF
ATOMIC_POSITIONS crystal
 C 0.000000  0.000000  0.000000  
 C 0.000000  0.000000  0.257692 
 C 0.333333  -0.33333  0.000000  
 C -0.333333  0.33333  0.257692  
 
K_POINTS automatic
   20 20 1  0 0 0  
 Many thanks again..
 
 



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