kolkata-700098
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*The happiest people do not always have the best of all,* * they simply
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kolkata-700098
*The happiest people do not always have the best of all,* * they simply
appreciate what they find on their way!!! SANTU
*
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My best guess is that you have atomic positions such as 0. 0.6667
which have to be 0. 0.6667, i.e. high accuracy.
This problem is patched in more recent versions, and you are using a
very old version.
Of course, since you have opted not to provide sufficient information
about
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It is important to recognize that 2+ and 2- are the valences, NOT
the charges. The term formal charges is in my opinion dangerously
misleading. Valences go back to Pauling, and are an insight into the
bonding. You might find
Surface Science 606 (2012) 344 and the references therein useful, or
do a
, Is this structure the same
as the zinc blende structure, if they are ?same why don?t they have the same
name?.
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to
the
values of x( 0, 0.25, .05, 0.75,1).
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appreciate if you can clarify this issue.
Thanks,
Jianxin
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Gavin,
I'm quite sure I ran both versions with runsp_lapw with a case.in1c file.
Your simple grep does not necessarily indicate version 11.1 does not
automatically run complex.
Do you want me send you a case with *.in1c so that you can test on your machine?
It is surprising that runsp_lapw now
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/Programs/fftw3_intel/lib -lfftw3_mpi -lfftw3 $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
Thank You much
Joshua Davis
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Gavin,
but it could affect a complex runsp_lapw calculation without -so.
Can you give me an example case that runsp_lapw for complex case without ?so
is breaking down in version 11.1 and what's the indicator for this breakdown?
I believe it is very important to have this point
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