[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" <rameshchitumalla at gmail.com> 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.... 


&CONTROL
  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",
/
 &SYSTEM
  ibrav = 14,
  A = 10.2395,
  B = 11.3526,
  C = 18.8588,
  cosAB = 0,
  cosAC = 0,
  cosBC = 0,  
  nat = 72,
  ntyp = 2,
  ecutwfc = 25,
 /
 &ELECTRONS
  electron_maxstep = 500,
  diago_david_ndim = 6, 
  mixing_beta = 0.1,
  mixing_mode = local-TF,
/
 &IONS
  ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
  O    16.000 O.pw91-van_ak.UPF   
  Ti   47.862 Ti.pw91-nsp-van.UPF
ATOMIC_POSITIONS angstrom 
Ti       7.802601390   0.000000000   0.731726700   
Ti       7.802601390   3.784200000   0.731726700   
Ti       7.802601390   7.568400000   0.731726700   
Ti       9.189153004  -0.006515422   4.448918595
Ti       9.189954718   3.775789308   4.449899070
-
-
-
O        0.824867440  -0.004475915   3.563076597
O        0.824908130   3.791766218   3.563292452
O        0.824597987   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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