[Wien] conversion error during the first SCF cycle

=?euc-kr?B?vue5zsij?= yangmino at samsung.com
Mon Nov 14 12:02:57 CET 2005


Dear wien user. 

I am a beginner of ab initio calculation.  Now I try to get the DOS of HfO2 cystal and attached its struct file.
An error occures at the first SCF calculation as below.  
Wien2k_05 installed on Linux cluster Redhet 9.0 with several intel CPU and was compiled ifort8.0 and mkl7.01.
The example file "TiC" was calculated successfully. 

Could you help me? What I should correct for this problem. 

my best

mino

cf) Three person install wien2k at their own home directory.  But for the same .struct files, particular wien2k met problem.
    It is possible?  Every wien2ks should run with consistency for the same .struct file, isn't it?

-------------------------------------------------------------------------------------------------------------

 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
forrtl: severe (64): input conversion error, unit 17, file /home/a1mhyang/wiendata/HfO60902/HfO60902.clmval
Image              PC                Routine            Line        Source             
mixer              000000000047C70E  Unknown               Unknown  Unknown
mixer              000000000047BFEE  Unknown               Unknown  Unknown
mixer              0000000000453E9C  Unknown               Unknown  Unknown
mixer              0000000000424D49  Unknown               Unknown  Unknown
mixer              00000000004252F6  Unknown               Unknown  Unknown
mixer              000000000043C34D  Unknown               Unknown  Unknown
mixer              000000000040B97C  Unknown               Unknown  Unknown
mixer              0000000000403876  Unknown               Unknown  Unknown
libc.so.6          0000002A95AF71C1  Unknown               Unknown  Unknown
mixer              00000000004037AA  Unknown               Unknown  Unknown
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