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[taokun76@hotmail.com]

Dear Marc Torrent,

Thank you for your advice.The version of abinit I used is 4.6.5 and the empty 
bands in my input files are about 40. After changing some parameters,the 
program crashes after several itrations. 

1, When I changed the iscf=17, occopt=3, ngkpt=4*4*1 and diemix=0.5, the log 
files reminds me to increase the spheres overlap. The program stopped after  
pawovlp was increased to 10. In log file, an error was reported:

 chkpawovlp : ERROR -
  PAW SPHERES ARE OVERLAPPING !
   Distance between atoms   2 and   4 is  :   1.23492
   Radius of the sphere around atom   2 is:   1.60105
   Radius of the sphere around atom   4 is:   1.60105
   This leads to a (voluminal) overlap ratio of 45.02 %
  Action: 1- decrease cutoff radius of pseudopotential(s)
      OR  2- ajust "pawovlp" input variable to allow overlap

Moreover, during the iterations, we can also find many warrnings:

 mkdenpos : WARNING -
  Density went < 0 at      2948 points
  and was set to  1.00E-14.  Lowest was  -0.16E-08.
  Likely due to too low boxcut or too low ecut for pseudopotential core 
charge.
 
However, in other input files if boxcut is larger than 2.2 (in this input 
file, the boxcut is 2.02),it always reminds me to improve ecut to decrease 
boxcut! How to deal with it?

2,If the iscf=17, occopt=7,ngkpt=6*6*1 with diemix=0.5,the SCF iterations 
also stopped and the log file reminds that "the voluminal overlap ration is 
about 98%"!!! When the diemix was decreased to 0.01, the SCF iterations also 
stopped for the same reason!

3,may I use prtdos=3 to get DOS of Fe?

Perhaps there are still many parameters wrong in my input file.Any other 
comments would be appreciated, thank you in advance!