[Pw_forum] Why the calculated equilibrium lattice parameters

[Axel Kohlmeyer]

On Wed, 14 Nov 2007, ÑÒ Àî wrote:

YL> Dear Baroni,

dear yan li,

this is only a partial answer to stefano's questions.

what are the input parameters where you get the bad results.
what tests did you do to confirm the validity of your and
the I pseudopotential? 
you have to explain what you did and why you chose certain
paramters and why you think that your results are bad.

nobody here has the time to do those tests for you or
can determine from simply looking at an input for the 
atomic code why you are getting bad results. there are
far too many ways to mess up calculations.

cheers,
  axel.



YL>   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:
YL>     
YL>    &input
YL>    title='Cs',
YL>    zed=55.,
YL>    rlderiv=2.50,
YL>    eminld=-4.0,
YL>    emaxld=4.0,
YL>    deld=0.02,
YL>    nld=5,
YL>    iswitch=3,
YL>    config='[Kr] 4d10 5s2 5p6 6s1'
YL>    dft='PZ',
YL>  /
YL>  &test
YL>    nconf=1
YL>    pseudotype=2,
YL>    configts(1)= '5s2 5p6 6s1'
YL>  /
YL>  &inputp
YL>    lloc=0,
YL>    file_pseudopw='Cs.UPF',
YL>    zval=9.d0,
YL>  /
YL> 3
YL> 5S  1  0  2.00  0.00  2.7  2.7 0.5
YL> 5P  2  1  6.00  0.00  2.7  2.7 0.5
YL> 6S  1  0  1.00  0.00  2.7  2.7 0.5
YL> 
YL>   Best regards,
YL>    
YL>   Yan Li 
YL>   National Lab of Superhard Materials, 
YL>   Jilin University, Changchun 130012, P. R. China.
YL>   Email: lyanglyan at yahoo.com.cn
YL>      
YL> 
YL> 
YL>        
YL> ---------------------------------
YL> ÑÅ»¢ÓÊÏ䣬ÖÕÉú»ï°é£¡ 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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