Dear Dr. :
I have attached the input,output and the error files of the TiC in the
affix as following:
The output file of TiC:
***************************************************************
.Program PWSCF v.2.1.3 starts ...
Today is 27Apr2005 at 21: 8:32
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from read_namelists : error # 136
reading namelist control
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
*********************************************************************************
The input file of TiC:
************************************************************************************
&CONTROL
title = TiC ,
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
outdir = '/home/zul2/Tic-pwscf/' ,
pseudo_dir = '/home/zul2/pwscf/fhi98PP/bin/Elements/Ham/' ,
/
&SYSTEM
ibrav = 2,
A = 4 ,
B = 4 ,
C = 4 ,
cosAB = 0 ,
cosAC = 0 ,
cosBC = 0 ,
nat = 2,
ntyp = 2,
ecutwfc = 20 ,
ecutrho = 60 ,
nspin = 2 ,
starting_magnetization(1) = 0,
starting_magnetization(2) = 0,
/
&ELECTRONS
electron_maxstep = 100,
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
Ti 22.00000 22-Ti:h.ini
C 6.00000 06-C:h.ini
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> ??:
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.
--- ?? ?#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
?#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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> >
>
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