The ABINIT Users Mailing List ( CLOSED )

[sara yazdani <sarayazdani@yahoo.com>]

Dear Sir,

I am working on a system dual core, 2GHz, with 3.36 GB ram. For the
optimization of the follwoing input file, I have alot of problems, including:

- segmentation fault
- stopping of the program without any error
- restarting of the computer without any error during the run
- the reporting of the bugs

For solving these problems 1. I changed the linuxes, 2. tried different
compilers G95, Gfortran (GCC) and intel F90. Still the problem remains.

I have also tried different versions of Abinit includng 5.6.0 and 5.5.4 other
than 5.4.4, but still the problem is there.

I would be very glad to have your kind guide.

Regards,
Sara

#Structural optimisation of first diameter wire
   #prtvol -1
    chkprim 0
#Definition of the unit cell
#**********************************
   acell 21.274637 21.274637 9.833341
   angdeg 90 90 120

#Definition of the atoms
#*********************
   natom 12
   ntypat 2
   znucl 30 8
   typat 6*1 6*2
   xred   1/3  1/3  0.0
          1/3  1/2  1/2
          1/2  2/3  0.0
          2/3  2/3  1/2
          2/3  1/2  0.0
          1/2  1/3  1/2
          1/3  1/2  1/8
          1/2  2/3  5/8
          2/3  2/3  1/8
          2/3  1/2  5/8
          1/2  1/3  1/8
          1/3  1/3  5/8  
   
#Definition of the scf procedure
#******************************
   iscf 7
   nstep 500
   nband 80

#Definition of the plane wave basis
#************************************
   ecut  45
   ecutsm 0.5
   iprcel 45
   kptopt 1
   kptrlatt  1  0  0      
                  0  1  0     
                  0  0  6       
   nshiftk 1         
   shiftk  0.0 0.0 0.5

#Structural relaxation
#*********************
   ionmov 3
   optcell 2
   tolvrs 1.0d-5
   tolmxf 5.0d-5
   ntime 250