[Pw_forum] Why the calculated equilibrium lattice parameters

[岩 李]

Dear Baroni,
   
  Thanks a lot for your advice. I want to simulate equation of states for cubic CsI. I considered 5s2 5p6 6s1 as the valence electron configurations for Cs. In the input file of the ld1.x for Cs is:
    
   &input
   title='Cs',
   zed=55.,
   rlderiv=2.50,
   eminld=-4.0,
   emaxld=4.0,
   deld=0.02,
   nld=5,
   iswitch=3,
   config='[Kr] 4d10 5s2 5p6 6s1'
   dft='PZ',
 /
 &test
   nconf=1
   pseudotype=2,
   configts(1)= '5s2 5p6 6s1'
 /
 &inputp
   lloc=0,
   file_pseudopw='Cs.UPF',
   zval=9.d0,
 /
3
5S  1  0  2.00  0.00  2.7  2.7 0.5
5P  2  1  6.00  0.00  2.7  2.7 0.5
6S  1  0  1.00  0.00  2.7  2.7 0.5

  Best regards,
   
  Yan Li 
  National Lab of Superhard Materials, 
  Jilin University, Changchun 130012, P. R. China.
  Email: lyanglyan at yahoo.com.cn
     


       
---------------------------------
雅虎邮箱，终生伙伴！ 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20071114/e721866d/attachment.html>