Re: [Pw_forum] VC_relax doesn't converge

[ashkan shekaari]

Dear Gupta,
Your ecutwfc is too small. Try with a larger value.

*--*
*All the best,*
*Ashkan Shekaari*
*Plasma Physics Research Center, **Science and Research Branch, *
*I A U, **14778-93855 Tehran, Iran.*
*0098 (933) 459 7122*

On Mon, Apr 18, 2016 at 9:47 PM, Vishal Gupta 
wrote:

> Hi all,
> I've been running a vc_relax calculation on a 40 atom system. The
> calculation works fine for some cycles. The total force had come down to
> 0.06108. After some time. the force started increasing monotonically. Ive
> tried Gaussian broadening by using smearing=mv and tried degauss from 0.1
> to 4.0D0 but there isn't much change in the minimum of force. Also, I cant
> change K-points or Ecut as both of them are already at best values.
>  The input file is
>  /
>  &SYSTEM
>ibrav = 0,
>  nat = 40,
> ntyp = 1,
>  ecutwfc = 12 ,
>   occupations ='smearing' ,
> smearing='mv'
> degauss = 0.05D0 ,
>
>  /
>  &ELECTRONS
>  mixing_beta = 0.3 ,
>  mixing_mode='TF' ,
>  diagonalization = 'david' ,
>  electron_maxstep = 200 ,
>  /
>
> [&Ions/]
> /
> &CELL
> cell_dynamics= 'sd' ,
> cell_dofree='xy' ,
> /
>
> CELL_PARAMETERS angstrom
> 22.2653580478047960.0000.000
>  0.000   11.1312169797245100.000
>  0.0000.000   10.000
>
> P.S. Ive tried changing cell dynamics to 'damp-pr' , 'sd' and 'damp-w',
> but the same problem persists.
> Can anybody Please help me identifying the mistake ?
> Thank You.
> Best Regards,
> Vishal Gupta
>
> B.Tech. 3rd year Mechanical
> Indian Institute of Technology Ropar
> Rupnagar (140001), Punjab, India.
> Email :- vishal.gu...@iitrpr.ac.in
> RMML, IIT Ropar
> 
>
>
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[Pw_forum] VC_relax doesn't converge

[Vishal Gupta]

Hi all,
I've been running a vc_relax calculation on a 40 atom system. The
calculation works fine for some cycles. The total force had come down to
0.06108. After some time. the force started increasing monotonically. Ive
tried Gaussian broadening by using smearing=mv and tried degauss from 0.1
to 4.0D0 but there isn't much change in the minimum of force. Also, I cant
change K-points or Ecut as both of them are already at best values.
 The input file is
 /
 &SYSTEM
   ibrav = 0,
 nat = 40,
ntyp = 1,
 ecutwfc = 12 ,
  occupations ='smearing' ,
smearing='mv'
degauss = 0.05D0 ,

 /
 &ELECTRONS
 mixing_beta = 0.3 ,
 mixing_mode='TF' ,
 diagonalization = 'david' ,
 electron_maxstep = 200 ,
 /

[&Ions/]
/
&CELL
cell_dynamics= 'sd' ,
cell_dofree='xy' ,
/

CELL_PARAMETERS angstrom
22.2653580478047960.0000.000
 0.000   11.1312169797245100.000
 0.0000.000   10.000

P.S. Ive tried changing cell dynamics to 'damp-pr' , 'sd' and 'damp-w', but
the same problem persists.
Can anybody Please help me identifying the mistake ?
Thank You.
Best Regards,
Vishal Gupta

B.Tech. 3rd year Mechanical
Indian Institute of Technology Ropar
Rupnagar (140001), Punjab, India.
Email :- vishal.gu...@iitrpr.ac.in
RMML, IIT Ropar

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