Pseudopotentials depend on the original functional and not on the "+U"
value. You can find several peudopotentials here
http://charter.cnf.cornell.edu/dd_search.php?frmxcprox=&frmxctype=&frmspclass=TM
or here (for GGA pseudopotentials)
http://departments.icmab.es/leem/siesta/Databases/Pseudopotenti
Sir
I am doing calculations using LDA not GGA.same pseudo potential work with
only lda but when I doing calculations using lda+u it shows error.
On 16 Mar 2015 12:43, wrote:
> Pseudopotentials depend on the original functional and not on the "+U"
> value. You can find several peudopotentials here
I believe the error is not owed to the pseudopotential. Maybe you should
try to see if it works using the serial and not the parallel version.
> Sir
> I am doing calculations using LDA not GGA.same pseudo potential work with
> only lda but when I doing calculations using lda+u it shows error.
> O
Sir I tried it in both serial mode and parallel mode using simple LDA. But
lda+u by using only serial mode.but in this case it is not work for
Mn.but work for Cr.
On 16 Mar 2015 13:04, wrote:
> I believe the error is not owed to the pseudopotential. Maybe you should
> try to see if it works
What is the error message?
> Sir I tried it in both serial mode and parallel mode using simple LDA. But
> lda+u by using only serial mode.but in this case it is not work for
> Mn.but work for Cr.
> On 16 Mar 2015 13:04, wrote:
>
>> I believe the error is not owed to the pseudopotential. Mayb
Hi Barnali
your structures are different from one another.
In your unit cell structure C-C bond is 1.56 Ang, while in your 2x2
supercell the C-C bond is 1.42 Ang.
You need to relax the structure correctly first (together with the
lattice vectors), then the two bands should be the same.
Good luc
Hi,
The band structure of 2x2 supercell is definitely different from that of 1x1
unit cell. In the supercell case, band structure is folded. Please have a look
at the article "EPL, 107 (2014) 27006"
(http://iopscience.iop.org/0295-5075/107/2/27006)
Best regards,Bing
From: argo.nurbaw...@gmail.
Dear siesta users,
i'd like to generate psp of La with 5s & 5p electrons as valence for the
purpose of a more accurate description of its electronic structure. That means
that i have to specify at least 5 cutoff radius (i.e., 6s, 6p, 5s, 5p and 5d),
however, i found it impossible to specify more
Hello Bing,
This is the INP file I used to generate the pseudo for La with 5s & 5p
electrons:
pe -- file generated from La ps file
tm2
La pb
0.000 0.000 0.000 0.000 0.000 0.000
94
50 2.000 0.000#5s
51
Dear BingHuang, Argo,
Thank you for your quick response. We know that the physical features of
the bands should be same for both unit cell and supercell. But for a
semiconductor, I have found that, the bandgap shifted from M point to
Gamma point when we consider 2*2 supercell (but the band
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