[Pw_forum] error-but nothing

[Stefano de Gironcoli]

It is not correct to say that you get an error without explanation.

The code says it stops while reading the CONTROL namelist
Indeed the title variable in this namelist is a character variable
and its value should therefore be delimited by quotes (the same
as outdir and pseudo_dir)

Stefano de Gironcoli


临 住 wrote:

> 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
> ***********************************************************************************