[Pw_forum] pseudo-potential problem

premlata pandit lataprem29 at gmail.com
Wed Jan 28 08:40:07 CET 2009


Dear pwscf users,
I have been trying to generate the ultrasoft  pseudo potential for Pm rare
earth compound, but I've some problem
Here is my input file

 &input
     title='Pm',
     zed=61.0,
     rel=2,
     rlderiv=2.50,
     eminld=-4.0,
     emaxld=4.0,
     deld=0.02,
     nld=3,
     config='[Xe]4f5.00 6s2.0 5d0.0 6p0.00',
     iswitch=3,
     dft='LDA'
 /
 &inputp
   pseudotype=3,
   lloc=0,
   nlcc=.true.,
   rcore=1.5,
   rcloc=2.5,
   file_pseudopw='Pm.RRKJ3.UPF',
 /
 11
4F  4  3  5.00  0.00  2.20  2.30   2.50
4F  4  3  0.00 -0.20  2.20  2.30   2.50
4F  4  3  0.00 -0.20  2.20  2.30   3.50
4F  4  3  0.00 -0.20  2.20  2.30   3.50
5D  3  2  0.00 -0.30  1.80  2.40   1.50
5D  3  2  0.00 -0.30  1.80  2.40   1.50
5D  3  2  0.00 -0.30  1.80  2.40   2.50
5D  3  2  0.00 -0.30  1.80  2.40   2.50
6P  2  1  0.00  0.00  2.30  2.30   0.50
6P  2  1  0.00  0.00  2.30  2.30   1.50
6S  1  0  2.00  0.00  2.40  2.40   0.50

At the end ld1.x calculation we found the error--

      Wfc   5D  rcut= 1.802  Estimated cut-off energy=       69.67 Ry
      This function has    0 nodes for 0 < r <    1.802
      Wfc-us  5D rcutus= 2.373  Estimated cut-off energy=    19.47 Ry
     Message from routine compute phi:
     negative determinant

      ld=   3.166003 f2ae -0.121907 faenor  0.027736
           1        1260        1259   100.899617435058

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from compute_chi : error #         1
     n is too large
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

   could someone suggest me what should i do to generate pseudopotential for
Pm
compound and what i doing wrong hare.
-- 
Premlata Pandit
Ph.d. student,
Barkatullah university,
Bhopal 462026,
MP, India
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