[Wien] CXZ and P

[Jack London]

Dear Peter

thanks

the attachment of the last mail is too large. So I
have to modify it and send it again. 

Firstly, the (117) P structure is really no any
problem run 'x symmetry'. But if I use (117) CXZ
structure and don't change gamma to 90.001 degree, it
will give error  information 'Fortran Stop -3
missing', and generate a case.struct_st file like the
following: 
( 1 1  7)                                             
                        
CXZ LATTICE,NONEQUIV.ATOMS:  4 12 C2/m                
                        
             RELA                                     
                        
 37.668204 56.254358  5.274604 90.000000
0.000000132.036592

There is nearly nothing in case.struct_st file. I am
wondering why your program could run 'x symmetry'
without such error. Which WIEN2k code are you using
now? (or would you please send me your
SRC_symmetry.tar to me??)

Secondly, When calculating (113) slab, we compared CXZ
and P structure, and found their surface energy almost
the same. So we thought CXZ could be instead of P
structure. (you know, CXZ structure can save time)
When  we calcualted (117), CXZ was also used to save
time. But '7 EIGENVALUES BELOW THE ENERGY -8.00000'
was occured during iteration. We checked case.scf,
:DIS is converged very well no any vibration. 

Finally, yes, we also noticed maybe 7 layers of (117)
is not so relvant. 9 layers is also calculated.
Unfortunately, '9 EIGENVALUES BELOW THE ENERGY
-8.00000' error occured. (Also :DIS is converged very
well)

by the way, this time I attach 7 layers case.scf, :DIS
file and also some files of 9 layers. 

Thank you very much!

Regards

Zhang


	
		
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