[Pw_forum] Problem of pseudopotential file

[stewart at cnf.cornell.edu]

Hi Clark, 

You might want to check that the file is not in dos format.  Dos/windows and 
linux handle line returns differently.  This could occur if you transferred 
the psp file over from a Windows machine.  To check this, just run your psp 
file through the linux utility, dos2unix, and this should put the line 
returns to the proper format. 

Best regards, 

Derek
 


Clark Lee writes: 

> Hello Paolo
> The same error appeared with v3.2. 
> 
> 
>     Program PWSCF     v.3.2    starts ...
>     Today is 17Jan2008 at 20:55:29 
> 
>     Parallel version (MPI) 
> 
>     Number of processors in use:       1 
> 
>     Ultrasoft (Vanderbilt) Pseudopotentials 
> 
>     Current dimensions of program pwscf are: 
> 
>     ntypx = 10   npk = 40000  lmax =  3
>     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8 
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> %%%%
>     from readvan : error #        59
>     error reading pseudo file
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> %%%% 
> 
>     stopping ... 
> 
> 
> I wondered whether the format of the PP is correct 
> 
> THe first part of the PP is shown below:
>    7    3    4   12    3 2004
> Ni (US s-loc)          28.000000000   10.000000000    5.000000000
>    3  939 -9.53855345677E+01
>  320    8.000000000   -0.652240294
>  400    2.000000000   -0.414755227
>  410    0.000000000   -0.090035867
>    3    1    1.200000000
>    3    0 -0.41475    3    8 10.00000
> 1.20000000000E+00  1.20000000000E+00  1.20000000000E+00  1.20000000000E+00
>  1.20000000000E+00
>    2
>  2.03000000000E+00  2.22802202189E+00  2.00000000000E+00
>    3  677
>    1
> -9.00366252122E-02  0.00000000000E+00 -7.19962583407E-13 
> -2.92845340520E-12
> -6.70053286789E-12 -1.21142191010E-11 -1.92505951636E-11 
> -2.81939199977E-11
> -3.90317432609E-11 -5.18550241718E-11 -6.67582545070E-11 
> -8.38395858919E-11
> -1.03200961533E-10 -1.24948252542E-10 -1.49191399020E-10 
> -1.76044556043E-10
> -2.05626244746E-10 -2.38059508658E-10 -2.73472075477E-10 
> -3.11996524474E-10 
> 
>  
> 
> Yours sincerely, 
> 
> Clark Lee 
> 
> State Key Lab of Corrosion and Protection (SKLCP)
> Institute of Metal Research (IMR)
> Chinese Academy of Sciences (CAS), China
> Phone: 024-23971339
> Email: jibiaoli at imr.ac.cn or jibiaoli at gmail.com
 


################################
Derek Stewart, Ph. D.
Scientific Computation Associate
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856