[Pw_forum] about the from scale_h : error

[Wei Zhou]

2010/3/3 Ngoc Linh Nguyen <nnlinh at sissa.it>

> Wei Zhou wrote:
> > dear all
> >  I relax the hex barium under high pressure about 500kba using the
> > pwscf4.1.2, and I alwalys meet a error as following
> >      task #         2
> >      from scale_h : error #         1
> >      Not enough space allocated for radial FFT: try restarting with a
> > larger cell_factor.  %%%%
> > in fact I have search the forum and find similar problem
> > http://www.democritos.it/pipermail/pw_forum/2009-September/014472.html
> > but I donnot know  how to deal with this problem.
> - Have you tried to do some ways as well as the previous suggestions?
>
> - Why don't you post up the  input file of your run?
>
the following is the input file,

>  &control
>     calculation='vc-relax',
>     restart_mode='from_scratch',
>     dt=80,
>     prefix='ba',
>     pseudo_dir = '/home/solid/Work/PW/pseudo/',
>     outdir='/home/solid/Work/PW/temp/'
>     tstress=.t.,
>     tprnfor=.t.
>     nstep= 100
> /
>  &system
>     ibrav= 4,
>     celldm(1)=6.015350,
>     celldm(3)=1.58,
>     nat= 2,
>     ntyp=1,
>     nbnd=30
>     ecutwfc=45.0,ecutrho = 450
>     nosym = .F. ,
>     occupations = 'smearing' ,
>     degauss = 0.05D0 ,
>     smearing = 'methfessel-paxton' ,
> /
>  &electrons
>     mixing_beta = 0.7
>     conv_thr =  1.0d-9
> /
>  &IONS
>     ion_dynamics = 'bfgs' ,
> /
>  &CELL
>     cell_dynamics = 'bfgs' ,
>     press_conv_thr = 0.1 ,
>     press = 480



> /
> ATOMIC_SPECIES
> Ba  137.327 Ba.pbe-nsp-van.UPF
> ATOMIC_POSITIONS {crystal}
> Ba 0.3333333333333286 0.6666666666666714 0.2500000000000000
> Ba 0.6666666666666714 0.3333333333333286 0.7500000000000000
> K_POINTS {automatic}
> 14 14 8  0 0 0
> I add the  cell_factor =3.0,and the above error dosnot appear, however

it became



> task #         1
>      from electrons : error #         1
>      charge is wrong
>
>
> and I have increas the nbnd=30, but still the problem, what more strange is
> that the target pressure is 480 kba ,the relax pressure change like this;
> ba.optim.out_480:          total   stress  (Ry/bohr**3)
> (kbar)     P=  360.52
> ba.optim.out_480:          total   stress  (Ry/bohr**3)
> (kbar)     P=  413.28
> ba.optim.out_480:          total   stress  (Ry/bohr**3)
> (kbar)     P=  279.53
>
> the initial structure is get from the VASP soft,and is consist with the
> experiment at 500kba,
>
I wonder if the two Ba pseudo potential of pwscf web cannot  work at  high
pressre..........

>
>


> --
> ZhouDawei
> JiLin Universiyt ,ChangChun ,China
> zdw2000 at gmail.com
>
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