The ABINIT Users Mailing List ( CLOSED )

["Hartwin Peelaers" <Hartwin.Peelaers@ua.ac.be>]

Dear Yaroslav,

The Abinit input file is limited to 132 characters per line, so you will
have to break the line in some parts using enter. After this the calculation
should start.
About the second message: it indicates the scf algorithm has problems to
converge, but if this is the only time you see this message and your program
converges, you shouldn't worry about it. To avoid this message and get
better convergence, try another value for iscf (for example Anderson mixing:
iscf 3).

Best Regards,

Hartwin



--------------------------------------------- 
Hartwin Peelaers 
University of Antwerp - Department of Physics 
CMT - U208 
Groenenborgerlaan 171 
B-2020 Antwerp 
Belgium 

-----Original Message-----
From: yshtogun@cas.usf.edu [mailto:yshtogun@cas.usf.edu] 
Sent: donderdag 30 maart 2006 16:23
To: forum@abinit.org
Subject: [abinit-forum] ERROR in typat?


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