The ABINIT Users Mailing List ( CLOSED )

[yshtogun@cas.usf.edu]

Dear Abinit users
   
   I tried to calculate super cell (84 atoms) but in the beginning I got 
ERROR:
  
  instrng : ERROR -
  It is observed in the input file, line number  18,
 that more than 132 columns are used.
 This is not allowed. Change this line of your input file.

 leave_new : decision taken to exit ...

In my input file:
 #Definition of the atoms
natom 84          # There are 84 atoms
(line number 18)typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

also I used for super cell 
chkprim 0.
  
Can somebody explain what is wrong with typat? For me it seems right. Is 
there limit for number of atoms in supercell?

        The second question: in my log file I got WARING after first few 
steps:

scfcge: WARNING -
  Potential-based CG line minimization has trouble to converge.
  The algorithm is restarted with more secure parameters.
 scfcge: actual     4-0-3   1.6984E+00 -1.590761521261E+02  2.1750E+02
 scfcge: predict           -2.1910E-01 restart the algorithm
 scfcge:
 scfcge: start      4-1-0   0.0000E+00 -1.590761521261E+02  2.1750E+02

For this groung state calculation I used :

#Definition of the planewave basis set
ecut  20.0        
#Exchange-correlation functional
ixc 7             
#Definition of the k-point grid
kptopt 1          
ngkpt 1 1 4     
../../psps/06-C.LDA.fhi

   What does it mean? Is it something wrong with ixc or with my potential 
file? 

  Thanks in advance 
 Yaroslav