[Pw_forum] Problem of pseudopotential file

[Axel Kohlmeyer]

On Thu, 21 Jun 2007, Clark Lee wrote:

clark,

CL> 
CL> THe first part of the PP is shown below:
CL>     7    3    4   12    3 2004
CL> Ni (US s-loc)          28.000000000   10.000000000    5.000000000

try changing this line into (i.e. no blanks in between the ascii text): 
  Ni_(US_s-loc)          28.000000000   10.000000000    5.000000000

cheers,
   axel.

CL>     3  939 -9.53855345677E+01
CL>   320    8.000000000   -0.652240294
CL>   400    2.000000000   -0.414755227
CL>   410    0.000000000   -0.090035867
CL>     3    1    1.200000000
CL>     3    0 -0.41475    3    8 10.00000
CL>   1.20000000000E+00  1.20000000000E+00  1.20000000000E+00  1.20000000000E+00
CL>   1.20000000000E+00
CL>     2
CL>   2.03000000000E+00  2.22802202189E+00  2.00000000000E+00
CL>     3  677
CL>     1
CL>  -9.00366252122E-02  0.00000000000E+00 -7.19962583407E-13 -2.92845340520E-12
CL>  -6.70053286789E-12 -1.21142191010E-11 -1.92505951636E-11 -2.81939199977E-11
CL>  -3.90317432609E-11 -5.18550241718E-11 -6.67582545070E-11 -8.38395858919E-11
CL>  -1.03200961533E-10 -1.24948252542E-10 -1.49191399020E-10 -1.76044556043E-10
CL>  -2.05626244746E-10 -2.38059508658E-10 -2.73472075477E-10 -3.11996524474E-10
CL> ... ...
CL> 
CL> Any suggestions?
CL> 
CL> 
CL> 
CL> 
CL> Yours sincerely,
CL> 
CL> Clark Lee
CL> 
CL> State Key Lab of Corrosion and Protection (SKLCP)
CL> Institute of Metal Research (IMR)
CL> Chinese Academy of Sciences (CAS), China
CL> Phone: 024-23971339
CL> Email: jibiaoli at imr.ac.cn or jibiaoli at gmail.com
CL> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.