[Pw_forum] What is happening?

[Axel Kohlmeyer]

On Wed, 29 Dec 2004, Roberto G. A. Veiga wrote:

roberto,

outdir, pseudo_dir, and prefix are strings
so you need to provide strings (e.g. '.' instead of .)
in the &control namelist.

using a GUI to create input files can be very nice,
but you should always check the created files. it
is _extremely_ difficult to create a GUI, that _always_
does the 'right thing(tm)'.

regards,
	axel.


RV> Hi, friends:
RV>  
RV> when I try to run the following PW input
RV>  
RV> --------------------------------------------------------------------------
RV>  
RV> 
RV>  &CONTROL
RV> 
RV>                        title = BF3(HF) ,
RV> 
RV>                  calculation = 'scf' ,
RV> 
RV>                 restart_mode = 'restart' ,
RV> 
RV>                       outdir = . ,
RV> 
RV>                   pseudo_dir = . ,
RV> 
RV>                       prefix = BF3(HF)_ ,
RV> 
RV>                      tstress = .false. ,
RV> 
RV>                      tprnfor = .true. ,
RV> 
RV>                      tefield = .false. ,
RV> 
RV>  /
RV> 
RV>  &SYSTEM
RV> 
RV>                        ibrav = 0,
RV> 
RV>                    celldm(1) = 24,
RV> 
RV>                          nat = 6,
RV> 
RV>                         ntyp = 3,
RV> 
RV>                      ecutwfc = 50 ,
RV> 
RV>                      ecutrho = 4 ,
RV> 
RV>  /
RV> 
RV>  &ELECTRONS
RV> 
RV>              diagonalization = 'cg' ,
RV> 
RV>             diago_cg_maxiter = 100,
RV> 
RV>  /
RV> 
RV> CELL_PARAMETERS cubic 
RV> 
RV>      1.000000000    0.000000000    0.000000000 
RV> 
RV>      0.000000000    1.000000000    0.000000000 
RV> 
RV>      0.000000000    0.000000000    1.000000000 
RV> 
RV> ATOMIC_SPECIES
RV> 
RV>     B   10.81100  B.UPF 
RV> 
RV>     F   18.99840  F.UPF 
RV> 
RV>     H    1.00794  H.UPF 
RV> 
RV> ATOMIC_POSITIONS angstrom 
RV> 
RV>     B     -1.824896638    0.195666675    0.202809892    
RV> 
RV>     F     -2.729464011   -1.082750705    1.576871537    
RV> 
RV>     F     -1.392329705    0.509287484   -1.721146223    
RV> 
RV>     F     -0.629450936    1.269468177    1.602476404    
RV> 
RV>     F     -6.330946654    1.609929316   -0.892876570    
RV> 
RV>     H     -6.455784057    2.768638698   -1.739796139    
RV> 
RV> K_POINTS automatic 
RV> 
RV>   1 1 1   1 1 1 
RV> 
RV>  
RV> 
RV> --------------------------------------------------------------------------
RV>  
RV> 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.
RV>  
RV> Thanks in advance,
RV>  
RV> Roberto Veiga
RV> 
RV> 		
RV> ---------------------------------
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-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.