[Wien] conversion error during the first SCF cycle
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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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