Hi, All,
How can I prove or disprove charge disproportionation by using WIEN2k? Is it
enough to compare the radial charge density plot?
Yundi
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Dear Wien2k experts,
I am running spin-polarized case, with pre-compiled binaries in
single-CPU mode on older double-CPU Linux machine.
I need calculate band structure on the mesh of k-points for
Fermi/constant-energy surface cut simulations. Due to large number of
k-points the calculation t
Dear P.Blaha,
Thank you for suggestions.
The "backfolding" idea is clear. One needs to retrieve the original k-point in
the extended-zone scheme.
It is not so clear in the concept of "Bloch functions". Let?s consider the
simplified problem and increase the unit cell size in z-direction by addin
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.at/pipermail/wien/attachments/20110908/81bfa468/attachment.htm>
I agree too that names should be distinct and I didn't meant that it
should not be the case.
But history has passed and changing the names of files today yields
back-compatibility problems. In addition, only Wien2k people can decide it.
Alternatively, reformating a disk of a Mac computer is not a
OS(i,2),DOS(i,3)
> ENDIF
>goto 1
> 2CONTINUE
> :Line 180
>
> Thanks,
>
> Gavin
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Hi,
Actually, you can re-format your hard disk using extended-format. Then
the Mac will comply with Unix format. It is a bit of work but it is
still a good idea to do so anyway if you mix with Unix stuff and share
nfs mounting or whatsoever.
The drawback is that file names will no more be compat
cif2struct is very strict with interpretation of cif files, much more
so than most other codes.
Please look at line 22 of the cif file. I suspect that your original
struct file did not have the symmetry elements in it in which case you
will get an empty loop, something like
loop_
_symmetry_equiv_
Suddhasattwa
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I agree with Robert: "It is better to have names that are clearly distinct."
and this is rather independent what operation system one uses
and obviously a better idea than to re-format hard disks.
Ciao
Gerhard
Dr. Gerhard H. Fecher
Institut of Inorganic and An
You cannot use the integrated charge inside an atomic sphere to estimate
ionicity.
You may use Bades analysis (program aim) for charge integration.
Check the mailing list archive for previous postings.
Am 08.09.2011 02:33, schrieb Yundi Quan:
> Hi, All,
> When I was doing calculation, I found t
I guess a construct like
i = 0
DO WHILE (.NOT. EOF(32))
i = i + 1
IF (LC.EQ.0) then
READ(32,4713,ERR=913) ENE(i),DOS(i,1),DOS(i,3)
ELSE
READ(32,4713,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3)
ENDIF
END DO
would be better readable than the CONTIN
ful.
>
> Regards
>
> Suddhasattwa
>
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