[Pw_forum] Bad data for namelist object mixing_mode

[GAO Zhe]

how about writing it as:
mixing_mode = 'local-TF' ,
?

--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 

At 2012-07-13 19:55:05,"Ramesh Kumar"  wrote:

Dear Users,


When I run 'relax' calculation of TiO2 with  v.4.3.1, it is running 
successfully.
The same file, if I run in v.5.0, its giving an error "Bad data for namelist 
object mixing_mode" and if I remove the mixing_mode from the input file, in 
v.5.0 also it is running successfully. Please some one help me in this regard. 
I am giving the input here 



  calculation = "relax",
  pseudo_dir  = "/opt/espresso-4.3.1/pseudo-hcl",
  title   = "TiO2-supercell-3x1x2 at 25Ry",
  verbosity   = "high",
  outdir  = "/tmp",
  wfcdir  = "/tmp",
  nstep   = 300,
  forc_conv_thr = 1.0D-2,
  restart_mode = "from_scratch",
  disk_io = "high",
/
 
  ibrav = 14,
  A = 10.2395,
  B = 11.3526,
  C = 18.8588,
  cosAB = 0,
  cosAC = 0,
  cosBC = 0,  
  nat = 72,
  ntyp = 2,
  ecutwfc = 25,
 /
 
  electron_maxstep = 500,
  diago_david_ndim = 6, 
  mixing_beta = 0.1,
  mixing_mode = local-TF,
/
 
  ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
  O16.000 O.pw91-van_ak.UPF   
  Ti   47.862 Ti.pw91-nsp-van.UPF
ATOMIC_POSITIONS angstrom 
Ti   7.802601390   0.0   0.731726700   
Ti   7.802601390   3.78420   0.731726700   
Ti   7.802601390   7.56840   0.731726700   
Ti   9.189153004  -0.006515422   4.448918595
Ti   9.189954718   3.775789308   4.449899070
-
-
-
O0.824867440  -0.004475915   3.563076597
O0.824908130   3.791766218   3.563292452
O0.824597987   7.563798394   3.561725593
K_POINTS automatic   
  1 1 1   0 0 0   




Thank you in advance.




-
With Best Regards:


CH. Ramesh Kumar
Ph.D Student,
Computational Chemistry Lab,
Indian Institute of Chemical Technology(IICT),
Tarnaka, 
Hyderabad.

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[Pw_forum] Bad data for namelist object mixing_mode

[Ramesh Kumar]

Dear GAO Zhe,

Thank you for the reply, Its working fine now.




how about writing it as:
mixing_mode = 'local-TF' ,
?

--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea


On Fri, Jul 13, 2012 at 5:25 PM, Ramesh Kumar wrote:

> Dear Users,
>
> When I run 'relax' calculation of TiO2 with  v.4.3.1, it is running
> successfully.
> The same file, if I run in v.5.0, its giving an error "Bad data for
> namelist object mixing_mode" and if I remove the mixing_mode from the input
> file, in v.5.0 also it is running successfully. Please some one help me in
> this regard. I am giving the input here
>
> -
> *With Best Regards:
>
> *
> *CH. Ramesh Kumar
> Ph.D Student,
> Computational Chemistry Lab,
> Indian Institute of Chemical Technology(IICT),*
> *Tarnaka, **
> Hyderabad.
> *
>
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[Pw_forum] Bad data for namelist object mixing_mode

[Ramesh Kumar]

Dear Users,

When I run 'relax' calculation of TiO2 with  v.4.3.1, it is running
successfully.
The same file, if I run in v.5.0, its giving an error "Bad data for
namelist object mixing_mode" and if I remove the mixing_mode from the input
file, in v.5.0 also it is running successfully. Please some one help me in
this regard. I am giving the input here


  calculation = "relax",
  pseudo_dir  = "/opt/espresso-4.3.1/pseudo-hcl",
  title   = "TiO2-supercell-3x1x2 at 25Ry",
  verbosity   = "high",
  outdir  = "/tmp",
  wfcdir  = "/tmp",
  nstep   = 300,
  forc_conv_thr = 1.0D-2,
  restart_mode = "from_scratch",
  disk_io = "high",
/
 
  ibrav = 14,
  A = 10.2395,
  B = 11.3526,
  C = 18.8588,
  cosAB = 0,
  cosAC = 0,
  cosBC = 0,
  nat = 72,
  ntyp = 2,
  ecutwfc = 25,
 /
 
  electron_maxstep = 500,
  diago_david_ndim = 6,
  mixing_beta = 0.1,
  mixing_mode = local-TF,
/
 
  ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
  O16.000 O.pw91-van_ak.UPF
  Ti   47.862 Ti.pw91-nsp-van.UPF
ATOMIC_POSITIONS angstrom
Ti   7.802601390   0.0   0.731726700
Ti   7.802601390   3.78420   0.731726700
Ti   7.802601390   7.56840   0.731726700
Ti   9.189153004  -0.006515422   4.448918595
Ti   9.189954718   3.775789308   4.449899070
-
-
-
O0.824867440  -0.004475915   3.563076597
O0.824908130   3.791766218   3.563292452
O0.824597987   7.563798394   3.561725593
K_POINTS automatic
  1 1 1   0 0 0


Thank you in advance.


-
*With Best Regards:

*
*CH. Ramesh Kumar
Ph.D Student,
Computational Chemistry Lab,
Indian Institute of Chemical Technology(IICT),*
*Tarnaka, **
Hyderabad.
*
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[Pw_forum] GIPAW for metallic system

[Davide Ceresoli]

Dear Prasenjit,
 not easy. Are you using only one k-point? could
you try to restart PW with occupations='fixed' or
occupations='from_input'?

Davide



On 07/12/2012 02:52 PM, Prasenjit Ghosh wrote:
> Dear Davide,
>
> Thanks a lot.
>
> Do you have any suggestion then on how to do nmr calculations for magnetic 
> systems?
> Actually I want to calculate the C nmr of Pd cluster on graphene oxide. 
> However,
> the Pd cluster is magnetic.
>
> With regards,
>
> Prasenjit
>
> On 12 July 2012 12:49, Davide Ceresoli  > wrote:
>
> Dear Prasenjit,
>   it's not implemented yet.
>
> Davide
>
>
> On 07/12/2012 04:01 AM, Prasenjit Ghosh wrote:
>  > Dear all,
>  >
>  > Has GIPAW been included for calculations using smearing?  Some early
> posts says
>  > that it has not been done.
>  >
>  > I want to calculate the nmr spectra of a system which is magnetic and 
> for
> that I
>  > need to use smearing.
>  >
>  > So I was wondering whether in the latest version of QE, GIPAW with
> occupations
>  > smearing has been implemented or not.
>  >
>  > With regards,
>  >
>  > Prasenjit
>  >
>  > --
>  > PRASENJIT GHOSH,
>  > IISER Pune,
>  > First floor, Central Tower, Sai Trinity Building
>  > Garware Circle, Sutarwadi, Pashan
>  > Pune, Maharashtra 411021, India
>  >
>  > Phone: +91 (20) 2590 8203
>  > Fax: +91 (20) 2589 9790
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org 
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> --
> PRASENJIT GHOSH,
> IISER Pune,
> First floor, Central Tower, Sai Trinity Building
> Garware Circle, Sutarwadi, Pashan
> Pune, Maharashtra 411021, India
>
> Phone: +91 (20) 2590 8203
> Fax: +91 (20) 2589 9790