[Pw_forum] error information

[Zhenyu Li]

Dear Paolo

	It's really the case. The experimental cell parameters are
a=2.84 A and c=10.811 A.

Sincerely
Zhenyu LI 
 

	

======= 2003-08-29 15:42:00 您在来信中写道：=======

>Zhenyu Li wrote:
>
>>One thing now I noticed is that I have combined the norm conserving 
>>pseudopotential and ultrasoft pseudopotential, will this causes serious problem?
>>  
>>
>NO
>
>your input file contain the line
>
>ibrav= 4, celldm(1) = 5.3668, celldm(3) = 3.831338,
>
>this means: hexagonal bravais lattice with a=5.3668 bohr and
>c/a=3.831338 that is c=20.562024 bohr.
>
>is this what you want ?
>
>do not confuse Bohr with Angstrom or c with c/a
>
>stefano
>
>
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= = = = = = = = = = = = = = = = = = = =
			

　　　　　　　　致
礼！
 
				 
　　　　　　　　Zhenyu Li
　　　　　　　　zyli at sina.com
　　　　　　　　　　2003-08-29

=================================================
   Zhenyu LI
   Ph.D. Candidate
   Open Laboratory of Bond Selective Chemistry,
   University of Science and Technology of China,
   Hefei, Anhui, 230026,
   People's Republic of China
   Tel.: 86-551-3603748,3603418
   Fax.: 86-551-3602969
   http://www.bsc.ustc.edu.cn/~zyli/whoami/
===================================================