[Pw_forum] A CRASH problem for ld1.x code

lan haiping lanhaiping at gmail.com
Wed Apr 4 20:37:59 CEST 2007


Hi.
 I am trying to generate  pseudopotential with ld1.x code . There is  a
crash problem occured when i modifid a inputfile provided by
QE package,  The CRASH information is below:
"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task # 136949292
     from ld1_readin : error #         1
     US requires at least two energies per channel
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
"
I really donot understand the physics revealed by this information, would
you please tell me more ? the  modified input file is following:

&input
       title='Pt',
       zed=78.0,
       rel=2,
       iswitch=3,
       rlderiv=2.50,
       eminld=-4.0,
       emaxld=4.0,
       deld=0.02,
       nld=5,
       config='[Xe] 4f14. 5d8 6s2 6p0',
       dft='LDA'
/
&inputp
       pseudotype=3,
       lloc=0,
       file_pseudopw='Ptrel.RRKJ3',
       nlcc=.true.,
       rcore=1.2,
       rcloc=2.5
/
7
5D  3  2  4.00  0.00  2.20  2.40  1.50
5D  3  2  0.00 -0.20  2.20  2.40  1.50
5D  3  2  4.00  0.00  2.20  2.40  2.50
5D  3  2  0.00  -0.20 2.20  2.40  2.50
6P  2  1  0.00 -0.00  3.30  3.60  0.50
6P  2  1  0.00 -0.00  3.40  3.60  1.50
6S  1  0  2.00  0.00  2.80  2.80  0.50



Regards,

Hai Ping
-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
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