[Pw_forum] electronic-phonon coupling error

[Y.M.Qian]

Thanks for your reply, I find the reason of this problem.

When I erase the following control parameter ,verything is ok .
wf_collect=.true.

Thank you very much .
2009-10-28 



Y.M.Qian 



 Paolo Giannozzi 
? 2009-10-26  16:32:50 
 PWSCF Forum 
??? 
??? Re: [Pw_forum] electronic-phonon coupling error 
 
Y.M.Qian wrote:
> But there is still mistake
>  from openfilq : error # 1
>  file nm-type.wfc not found
it is not there. Check your input data.
P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy
___
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20091028/28a05bcd/attachment.htm
 

[Pw_forum] electronic-phonon coupling error

[Y.M.Qian]

Thanks for your reply .
Yes , I used the k-point grid (16,16,16,1,1,1)

So I changed it following your suggestion 
But there is still mistake 

and the output is 



 Atomic displacements:
 There are  10 irreducible representations
 Representation 1  2 modes - To be done

 Representation 2  2 modes - To be done
 
 Representation 3  2 modes - To be done
 Representation 4  1 modes - To be done
 
 Representation 5  2 modes - To be done
 
 Representation 6  1 modes - To be done

 Representation 7  1 modes - To be done

 Representation 8  1 modes - To be done

 Representation 9  1 modes - To be done
   
 Representation10  2 modes - To be done
 
 %%
 from openfilq : error # 1
 file nm-type.wfc not found
 %%


2009-10-25 



Y.M.Qian 



 Paolo Giannozzi 
? 2009-10-23  22:03:01 
 PWSCF Forum 
??? 
??? Re: [Pw_forum] electronic-phonon coupling error 
 
On Oct 23, 2009, at 12:35 , Y.M.Qian wrote:
> Is anyone know what is wrong with me ?
with you, nothing that I know. With your data: did
you by any chance use "translated" k-points grid
(e.g. 16 16 16 1 1 1) ? you should use grids centered
in k- (e.g. 16 16 16 0 0 0)
P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20091025/1928661f/attachment.htm
 

[Pw_forum] electronic-phonon coupling error

[Y.M.Qian]

Hello, PWSCF users
   I meet a prolem during the calculation of electronic-phonon coupling 
coefficient 
First ,I do the 'scf'  calculation  with dense mesh 16X16X16,and switch on 
the la2F='true' to get the  **.a2Fsave file
Second, I do the 'scf' calulation with spare mesh 8x8x8. 
Third   , I  do the phonon calculation  with a q-mesh 4x4x4 

  this is the input file for scf

 &control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '~/software/espresso-4test/pseudo',
outdir='./outscf'
nstep=60
prefix='nm-type'
tstress = .true.
tprnfor = .true.
wf_collect=.true.
 /
 &system
ibrav = 1, nat= 5, ntyp= 3,
celldm(1)=7.20415879,
ecutwfc = 45.0, ecutrho = 350.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.02,
 /
 &electrons
diagonalization='david',
conv_thr = 1.0e-7,
mixing_beta = 0.5,
 /
...

 this  is the input file for phonon and electron-phonon coupling

 &inputph
  tr2_ph=1.0d-12,
  amass(1)=87.62,
  amass(2)=51.9961,
  amass(3)=15.9994,
  prefix='nm-type',
  outdir='./outscf',
  fildyn='nm-type.dyn',
  alpha_mix(1)=0.4,
  fildvscf='scdv',
  elph=.true.,
  trans=.true.,
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4
 /


But the output give an errror 

 Mode symmetry, O_h (m-3m)  point group:
 omega(  1 -  3) = 73.3  [cm-1]   --> T_1u G_15  G_4- I
 omega(  4 -  6) =183.3  [cm-1]   --> T_1u G_15  G_4- I
 omega(  7 -  9) =302.3  [cm-1]   --> T_1u G_15  G_4- I
 omega( 10 - 12) =322.1  [cm-1]   --> T_2u G_25  G_5-
 omega( 13 - 15) =541.4  [cm-1]   --> T_1u G_15  G_4- I
 **
 electron-phonon interaction  ...
 %%
 from lint : error # 1
 cannot locate  k point  xk
 %%
 stopping ...
p0_30378:  p4_error: : 0
p0_30378: (12095.527344) net_send: could not write to fd=4, errno = 32


Is anyone know what is wrong with me ?  I use the version 4.1.1 package.

many thanks 



 /



Y.M.Qian 
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20091023/0b74f69f/attachment.htm