The ABINIT Users Mailing List ( CLOSED )

[ghada ameereh <ghaddosh@yahoo.com>]

Dear sir :
i attend to make convergence tests but i faced a
problem.
input file:

#Fe4Si3Ge Crystal : 

strprecon 0.1
ionmov 3
ntime 10
dilatmx 1.1
ecutsm 0.5
optcell 1


kptopt 1
nshiftk 1
shiftk 0.5 0.5 0.5




ngkpt 6 6 6

rprim 1 0 0
      0 1 0
      0 0 1

acell 3*9.5

ixc 1
ntypat 3
znucl 26 14 32
natom 8
typat 1 1 1 1 2 2 2 3
xred  0.3525 0.3525 0.3525
    -0.3525 0.8525 0.1475
     0.1475 -0.3525 0.8525
     0.8525 0.1475 -0.3525
    -0.3525 -0.3525 -0.3525
     0.3525 0.1475 0.8525
     0.8525 0.3525 0.1475
     0.1475 0.8525 0.3525

ecut 30
nstep 10
toldfe 1.0d-6
diemac 12.0 




The log file give me: chkdilatmx: ERROR -
  The new primitive vectors rprimd (an evolving
quantity)
  are too large with respect to the old rprimd and the
accompanying dilatmx :
  this large change of unit cell parameters is not
allowed by the present value of dilatmx.
  You need at least dilatmx=    1.281035E+00
  Action : increase the input variable dilatmx.

 leave_new : decision taken to exit ...
FORTRAN STOP  1

i will appreciate your advice.

















































































--- verstraete@pcpm.ucl.ac.be wrote:

> 
> Your dilatmx is huge. Go see the definition and use
> <= 1.1
> 
> http://www.abinit.org/Infos_v4.6/varrlx.html#dilatmx
> 
> For the rest, send your output/log etc... please
> read the netiquette
> 
> http://www.abinit.org/community/?text=netiquette
> 
> Matthieu
> 
> 
> -- 
>
================================================================
> Matthieu Verstraete            
> mailto:verstraete@pcpm.ucl.ac.be
> PCPM, Boltzmann, pl. Croix du Sud, 1        tel: +32
> 10 47 33 59
> B-1348 Louvain-la-Neuve  Belgium            fax: +32
> 10 47 34 52
> 



                
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