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[taokun76@hotmail.com]

Dear Marc Torrent,

Thank you for your help!

Under your guidance, I tried again with the changed input file. However,after 
several iterations the program crashed for some strange reasons: 

1, When occopt=7,I got the following output file:
   iter   Etot(hartree)     deltaE(h) residm    nres2   diffor   maxfor   magn
BROYDEN STEP NUMBER   0
ETOT100  -619.83370670372    -1.74E-03 1.72E-07 3.56E-05 3.9E-03 7.66E-03 
12.97
 WARNING -
  nstep=  100 was not enough SCF cycles to converge;

BROYDEN STEP NUMBER   1
ETOT 92  -619.58139074591     3.54E-03 4.42E-07 NaN      NaN     NaN      
13.34

At the end of the log file, I found a warning and a bug:

WARNING -
  Density went < 0 at    194400 points
  and was set to  1.00E-14.  Lowest was  NaN      .
  Likely due to too low boxcut or too low ecut for pseudopotential core 
charge.

****  In vtorho for isppol=           1
-P-0000  fxphas : BUG -
-P-0000   The eigenvector number   2 has zero norm.

2,when occopt=3,the programm crashed after 4 itrations for the same warnings 
and BUG.

By the way,I downloaded the source code version 4.6.5 from the website, 
recompiled it with IFC compiler and run it parallel on a cluster.


Perhaps there is something wrong with my input file.
Attached below is my input file:

# Fe bcc

diemix 0.6

ecut 15
pawecutdg 30

nband 75  

spinat 0.0 0.0 4.0
       0.0 0.0 4.0
       0.0 0.0 4.0
       0.0 0.0 4.0
       0.0 0.0 4.0
nsppol 2

iscf 17
occopt 3
tsmear 0.01

kptopt 1
ngkpt 4 4 1
nshiftk 2
shiftk  0.5 0.0 0.5
        0.0 0.5 0.5

acell 3*5.40
rprim 1.0  0.0  0.0
      0.0  1.0  0.0
      0.0  0.0  4.0

chkprim 0

natom 5
ntypat 1
typat 5*1
znucl 26
xcart 0.0   0.0   0.0
      2.70  2.70  2.70
      0.0   0.0   5.40
      2.70  2.70  8.10
      0.0   0.0   10.80

ionmov 3
tolmxf 5.0d-4
ntime 100

ixc 11

nstep 100
toldff 1.0d-5