[Pw_forum] What is happening?

[Roberto G. A. Veiga]

Hi, friends:
 
when I try to run the following PW input
 
--------------------------------------------------------------------------
 

 &CONTROL

                       title = BF3(HF) ,

                 calculation = 'scf' ,

                restart_mode = 'restart' ,

                      outdir = . ,

                  pseudo_dir = . ,

                      prefix = BF3(HF)_ ,

                     tstress = .false. ,

                     tprnfor = .true. ,

                     tefield = .false. ,

 /

 &SYSTEM

                       ibrav = 0,

                   celldm(1) = 24,

                         nat = 6,

                        ntyp = 3,

                     ecutwfc = 50 ,

                     ecutrho = 4 ,

 /

 &ELECTRONS

             diagonalization = 'cg' ,

            diago_cg_maxiter = 100,

 /

CELL_PARAMETERS cubic 

     1.000000000    0.000000000    0.000000000 

     0.000000000    1.000000000    0.000000000 

     0.000000000    0.000000000    1.000000000 

ATOMIC_SPECIES

    B   10.81100  B.UPF 

    F   18.99840  F.UPF 

    H    1.00794  H.UPF 

ATOMIC_POSITIONS angstrom 

    B     -1.824896638    0.195666675    0.202809892    

    F     -2.729464011   -1.082750705    1.576871537    

    F     -1.392329705    0.509287484   -1.721146223    

    F     -0.629450936    1.269468177    1.602476404    

    F     -6.330946654    1.609929316   -0.892876570    

    H     -6.455784057    2.768638698   -1.739796139    

K_POINTS automatic 

  1 1 1   1 1 1 

 

--------------------------------------------------------------------------
 
I see an error 64 when PW.X is reading namelist control. What's happening? I'm using PW.X 2.0.4 compiled by Intel Fortran 8 in a Red Hat Linux box and the input was generated using PWGUI.
 
Thanks in advance,
 
Roberto Veiga

		
---------------------------------
Do you Yahoo!?
 Yahoo! Mail - now with 250MB free storage. Learn more.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20041229/72434195/attachment.html>