[Pw_forum] I cannot get my .dyn(m-n) file

[Eyvaz Isaev]

Hi,

As you used ultrasoft pseudopotentials for H and O,
you should select ecutrho between (8 - 10) times of
ecutwfc. Use small mixing parameter, too.
If this does not help check your structure.

Bests,
Eyvaz.

--- herofather <herofather at 163.com> wrote:

>  hello everybody,
>       i want to get the dynamics matrix file of the
> molecule H2O. so i first do a scf calculation and
> then a ph.x one. but i cannot get this file
>  &CONTROL
>                        title = H2O ,
>                  calculation = 'scf' ,
>                 restart_mode = 'from_scratch' ,
>                   wf_collect = .true. ,
>                       outdir = '/home/pwscf/tmp/' ,
>                   pseudo_dir =
> '/home/pwscf/espresso-3.2.3/pseudo/' ,
>                       prefix = H2O ,
>                      disk_io = 'default' ,
>                    verbosity = 'default' ,
>                      tstress = .false. ,
>                      tprnfor = .true. ,
>                       lberry = .false. ,
>                         gdir = 1 ,
>  /
>  &SYSTEM
>                        ibrav = 1,
>                    celldm(1) = 10.0,
>                          nat = 3,
>                         ntyp = 2,
>                      ecutwfc = 25 ,
>                      ecutrho = 100 ,
>  /
>  &ELECTRONS
>             electron_maxstep = 100,
>                  mixing_mode = 'local-TF' ,
>                  mixing_beta = 0.8 ,
>              diagonalization = 'cg' ,
>  /
> ATOMIC_SPECIES
>     O   16.00000  H_US.van 
>     H    1.00000  O_US.van 
> ATOMIC_POSITIONS angstrom 
>     O     -0.364400000    0.906200000    0.000000000
>    
>     H      0.081400000    1.756500000    0.000000000
>    
>     H     -0.056900000   -0.003200000    0.000000000
>    
> K_POINTS automatic 
>   4 4 4   0 0 0 
> ............................................
> the result is 
> iteration #100     ecut=    25.00 Ry     beta=0.80
>      CG style diagonalization
>      ethr =  1.11E-07,  avg # of iterations =  3.0
>      total cpu time spent up to now is    382.55
> secs
>      total energy              =   -63.94952377 Ry
>      Harris-Foulkes estimate   =   -63.94952369 Ry
>      estimated scf accuracy    <     0.00003432 Ry
>      End of self-consistent calculation
>      convergence NOT achieved, stopping
> .............................................
> Then i do a ph.x calculation
> H2O    
>  &INPUTPH
>                       outdir = '/home/pwscf/tmp/' ,
>                       prefix = H2O ,
>                       fildyn = 'H2O.dyn' ,
>         niter_ph=50,
>                        epsil = .false.,
>                        trans = .true.,
>         ldisp = .true.,
>                         elph = .false.,
>                          zue = .true.,
>         nq1=4,nq2=4,nq3=4,
>  /
> ............................................
> but as a result i cannot get the H2O.dyn(?) file
> I don't know whether the scf convergence will affect
> the result so much?and what is the reason i cann't
> get the file. any reply would be greatly
> appreciated.
>  
>  
>  
>  > _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
IFM, Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com


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