[Pw_forum] error-but nothing

[Axel Kohlmeyer]

On Mon, 9 May 2005, [gb2312] Á٠ס wrote:

> Dear Dr. :

>         I have attached the input,output and the error files of the TiC
> in the affix as following:


hi,

in addition to the other remarks about your input,
there is another problem:

> ************************************************************************************
>  &CONTROL
>                        title = TiC ,
>                  calculation = 'vc-relax' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir = '/home/zul2/Tic-pwscf/' ,
>                   pseudo_dir = '/home/zul2/pwscf/fhi98PP/bin/Elements/Ham/' ,

this is pointing to the directory of _input_ files for _generating_ 
norm-conserving pseudopotentials with the fhipp code.

[...]

> ATOMIC_SPECIES
>    Ti   22.00000  22-Ti:h.ini 
>     C    6.00000  06-C:h.ini 

this is referring to the input files as suspected above,
so that will never work. to use pseudopotentials from the
fhipp package, you first have to _generate_ and test them
(see the excellent tutorial shipped with it), and then convert
them to the UPF format using fhi2upf.x.

for both elements, however, there are ready to use
pseudopotentials available at http://www.pwscf.org/pseudo.htm 
(just make sure, that you are using consistent functionals). 

i assume, this input was just to see whether you can run the
code at all, right?

if not, you should also worry about your plane wave cutoff 
and the k-point sampling...

regards,
	axel.


> ATOMIC_POSITIONS crystal 
>    Ti      0.000000000    0.000000000    0.000000000    
>     C      0.500000000    0.500000000    0.500000000    
> K_POINTS gamma 
> ***********************************************************************************
> 
> 
> Eyvaz Isaev <eyvaz_isaev at yahoo.com> дµÀ:
> Dear Zhu,
> 
> There is a "nearsightseeing" principle in condensed
> matter physics. According to this principle I don't
> see your output file, therefore, I do not feel (or
> see) an error.
> 
> Bests,
> Eyvaz.
> 
> 
> --- §¢§» §¹#1038;
> wrote:
> > Dear Eyvaz:
> > I'm grateful to you for helping me.
> > There is not pseudopotential for Co atom
> > except for fhi98pp pseudopotential of Co atom. The
> > output file said nothing but just error 136,
> > 
> > Best regards!
> > Yours sincerely,
> > L.Zhu
> > 
> > Eyvaz Isaev 
> §²#1169;?#1040;:
> > Hello,
> > 
> > It means that it does not depend on PsP, at least. 
> > I suggest, nobody will be able to say something 
> > until you send your ouput file.
> > 
> > Bests,
> > Eyvaz.
> > 
> > --- ?#1118;§» ?#8470;#1038;
> > wrote:
> > > Dear everyone:
> > > I'm a new user of pwscf, I use the fhi98pp 
> > > pseudopotential ,but there is an error 136, and
> > say
> > > nothing, I user other pseudopotential ,it's the
> > > same error. I don't know what's wrong.
> > > 
> > > 
> > > Best regards!
> > > 
> > > 
> > > 
> > > 
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-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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If you make something idiot-proof, the universe creates a better idiot.