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[yukihiro_okuno@fujifilm.co.jp]

Dear Nishimatsu San.

Thank you for your responce and introduce your paper.
I'm now reading your paper and also calculate your 
input file with some another pseudo potential, and 
if I got the results I will inform them.

By the way I also calculate fcc Pb crystal as a test of 
pseudo potential, but the calculation is failed with the message 
below.

In the way of the optimization calculation, acell become too small 
beyound the value that is allowed by dilatmx. 
The pseudopotential I use is extended Teter's norm conserved pseudo 
potential which is down loaded from the ABINIT site. 

Are there some parameter which is needed by the lattice optimization 
calculation? 

Sincerely,

Yukihiro OKuno.

# The error message of the calculation. 
 BROYDEN STEP NUMBER   6  
------------------------------------------------------
 Unit cell characteristics (before scfcv) :
  acell=  1.1199803328E+01  1.1199803328E+01  1.1199803328E+01
  rprim=  0.0000000000E+00  7.0710678119E-01  7.0710678119E-01
          7.0710678119E-01  0.0000000000E+00  7.0710678119E-01
          7.0710678119E-01  7.0710678119E-01  0.0000000000E+00
  ucvol=  9.9338178277E+02 Bohr^3
 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=    1.693116E+00
  Action : increase the input variable dilatmx.

 leave_new : decision taken to exit ...


The input file I use.. 

#Definition of the unit cell
optcell 1
ionmov 2
ntime 20
dilatmx 1.1
ptrwf 0

acell 6.61491 6.61491 6.61491

rprim     0.000000000000     0.707106781187     0.707106781187
          0.707106781187     0.000000000000     0.707106781187
          0.707106781187     0.707106781187     0.000000000000

ntypat    1 
znucl 82 
natom    1 
typat 1 
xcart 
    0.000000000000     0.000000000000     0.000000000000 

tsmear 0.04 
kptopt 1
ngkpt 8 8 8
ecut 40 
ecutsm 5.0
ixc 7
nstep 10 
toldff 1.0d-7
diemac 12.0