[Pw_forum] error-but nothing

Stefano de Gironcoli degironc at sissa.it
Mon May 9 11:05:27 CEST 2005


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







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