[Wien] struct2cif
ZhenChen
zchen at blem.ac.cn
Tue Aug 9 03:54:30 CEST 2011
Dear Wien2k users,
I have the same problem using struct2cif as someone posted before (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-April/014553.html ), and I also noted the reply by Dr. P. Blaha. But nothing went wrong with my TiC.struct file (attached below) when I run x nn or any initialization steps and the following scf circles. There must be some dismatch between the formats of my case.struct file and struct2cif program. By the way, I used the Wien2k_10 version and the struct file was created by the StructGen from the w2web. Does anyone know the reasons?
Thank you for advance!
Error message:
forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write
Image PC Routine Line Source
struct2cif 000000000083996F Unknown Unknown Unknown
struct2cif 0000000000837E52 Unknown Unknown Unknown
struct2cif 00000000008124F6 Unknown Unknown Unknown
struct2cif 00000000007E1BC0 Unknown Unknown Unknown
struct2cif 00000000007E1810 Unknown Unknown Unknown
struct2cif 00000000007FE811 Unknown Unknown Unknown
struct2cif 00000000007FDC10 Unknown Unknown Unknown
struct2cif 0000000000409C26 MAIN__ 62 struct2cif.f
struct2cif 0000000000409776 Unknown Unknown Unknown
libc.so.6 0000002A960FB1C1 Unknown Unknown Unknown
struct2cif 00000000004096AA Unknown Unknown Unknown
2011-08-09
PhD. candidate Zhen Chen
------------------------------
Prof. Jianqi Li's group, A06
Beijing Laboratory of Electron Microscopy
Institute of Physics
Chinese Academy of Sciences
P. O. Box 603
Beijing 100190, China
Tel: 86-10-82648001
URL: http://www.blem.ac.cn/english/study-A06-1.asp
zchen at blem.ac.cn
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