[QE-users] convergence problem

[Sohail Ahmad]

Thanks Dr Thomas BrummeAs suggested,when i changed occuptaions = 'fixed' to 'smearning' 
it gives following error
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine iosys (1):
     Berry Phase/electric fields only for insulators!
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

&control
   calculation = 'relax',
   restart_mode = 'from_scratch',
   pseudo_dir= '/home/sohail/pseudo',
   outdir='./OUT',
   prefix='PdS2bAAel02',
  lelfield = .true.,
  gdir = 3,
  etot_conv_thr = 1.0d-5,
  forc_conv_thr = 1.0d-4,
/
&system
  ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC = 0.0, cosBC = 0.0,
  nat = 6, ntyp = 2,
  ecutwfc = 80,
  ecutrho = 400,
  nbnd = 40,
  occupations = 'smearing',smearing = 'gaussian', degauss = 0.001,
/
 &electrons
  mixing_beta = 0.3,
  conv_thr = 1.0d-9,
  electron_maxstep = 900,
efield_cart(1) = 0.0d0,
efield_cart(2) = 0.0d0,
efield_cart(3) = 0.0054d0,
/
&ions
ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Pd  106.42  Pd.pbe-mt_fhi.UPF
S    32.06  S.pbe-mt_fhi.UPF
ATOMIC_POSITIONS  angstrom
Pd    0.00000000    0.00000000    0.00000000
S     1.76627922    1.01975766    1.28191684
S     1.76627922   -1.01975766   -1.28191684
Pd    0.00000000    0.00000000    6.60000000
S     1.76627922    1.01975766    7.88191684
S     1.76627922   -1.01975766    5.31808316
K_POINTS AUTOMATIC
12 12  4  0  0  0
 
 

    On Tuesday, 6 March 2018 6:11 PM, Dr. Thomas Brumme <thomas.brumme at uni-leipzig.de> wrote:
 

 Dear Sohail,

bilayer PdS2 becomes metallic and thus you need to change from  
occupations='fixed' to 'smearing'...
See also:

http://onlinelibrary.wiley.com/doi/10.1002/anie.201309280/full

Regards

Thomas Brumme

Zitat von Sohail Ahmad <sohailphysics at yahoo.co.in>:

> I wish to apply electric field in Z direction to bilayers but it  
> didnot get converge aven after 5 days....while in case of monolayer  
> its fine...
> Please rectify the mistakes in the following  
> input----------------------------------------------------------------------------------------------
> &control
>    calculation = 'relax',
>    restart_mode = 'from_scratch',
>    pseudo_dir= '/home/sohail/pseudo',
>    outdir='./OUT',
>    prefix='PdS2bAAel04',
>   lelfield = .true.,
>   gdir = 3,
>   etot_conv_thr = 1.0d-5,
>   forc_conv_thr = 1.0d-4,
> /
> &system
>   ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC =  
> 0.0, cosBC = 0.0,
>   nat = 6, ntyp = 2,
>   ecutwfc = 80,
>   ecutrho = 400,
>   nbnd = 40,
>   occupations = 'fixed',
> /
>  &electrons
>   mixing_beta = 0.3,
>   conv_thr = 1.0d-9,
>   electron_maxstep = 900,
> efield_cart(1) = 0.0d0,
> efield_cart(2) = 0.0d0,
> efield_cart(3) = 0.0108d0,
> /
> &ions
> ion_dynamics = 'bfgs',
> /
> ATOMIC_SPECIES
> Pd  106.42  Pd.pbe-mt_fhi.UPF
> S    32.06  S.pbe-mt_fhi.UPF
> ATOMIC_POSITIONS  angstrom
> Pd    0.00000000    0.00000000    0.00000000
> S     1.76627922    1.01975766    1.28191684
> S     1.76627922   -1.01975766   -1.28191684
> Pd    0.00000000    0.00000000    6.60000000
> S     1.76627922    1.01975766    7.88191684
> S     1.76627922   -1.01975766    5.31808316
> K_POINTS AUTOMATIC
> 16 16  4  0  0  0
>  ---------------------------------------------------------------------
> Dr. Sohail AhmadDepartment of PhysicsKing Khalid UniversityAbha,  
> Saudi  
> Arabia--------------------------------------------------------------------

-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de




   
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