[Wien] Problem with collection of forces...
Christopher Homes
homes at bnl.gov
Thu May 12 16:15:45 CEST 2005
Hello All - I am using the release 5.3 of the code, and I have noticed
a rather peculiar problem associated with the "analyse_phonon_lapw"
command, which collects the forces from the various case_xx.scfm
files. For some reason, there seem to be format problems in the first
column of forces; this includes the truncation of leading significant
figure and the dropping of signs (i.e., "-16.5" becomes "6.5"). This
problem seems to be restricted to the first column of forces (Fx). I
have tried recompiling across different systems, but the result is
always the same. I would be grateful for any comments and possible
hints for a solution (aside from what I am doing now, which is
inputting the forces by hand). Thanks in advance.
Chris Homes.
PS - I am using the case files generated from the case.d45 file from
Parlinksi's Phonon program. The OS is SuSE 9.1 - prior to this build,
there were apparently no problems.
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Christopher Homes, Rm. 1-17 Email: homes at bnl.gov
Department of Physics - Bldg. 510B Tel: (631) 344-7579 (Office)
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