Dear Pan Deng,
change the ISPLIT value in case.struct from 8 to 2.see case.struct file
information in user guide
On 1/2/10, Pavel Novak wrote:
>
> Dear colleague,
>
> you can use the program QTL - see the usersguide.
>
> Pavel On Sat, 2 Jan 2010, ?? wrote:
>
> Dear All,
>> I was ab
zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamikphy at
gmail.com]
Gesendet: Freitag, 8. Januar 2010 07:11
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] pure d-orbital component
Dear Pan Deng,
change the ISPLIT value in case.struct from 8 to 2.see case.struct file
information in
Dear colleague,
you can use the program QTL - see the usersguide.
Pavel
On Sat, 2 Jan 2010, ?? wrote:
> Dear All,
> I was about to calculate the structure of space group Pnma.When
> plotted the dos of d-orbital for each component such as dz2.Unfortunely, the
> component was mixed up togeth
Dear All,
I was about to calculate the structure of space group Pnma.When
plotted the dos of d-orbital for each component such as dz2.Unfortunely, the
component was mixed up together,it is impossible to distinguish the t2g and
eg.So I am wondering is there an easy way to get the pure compone
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