'nscf' calculations also compute the Fermi energy and occupations. If the
number of bands (nbnd) you specify is smaller than the number of occupied
bands, you get an error.
Paolo
On Tue, Sep 15, 2020 at 10:29 AM SHIVANI SAINI
wrote:
> Dear all,
>
> I am trying to calculate the electronic
Dear Saini,
Have you tried increasing the k-points grid? At least doubled relative to
the SCF one. For instance, if you have run an SCF calculation with a
10x10x10 grid, then try to use 20x20x20 in your NSCF run.
Or else you could also change the 'tetrahedra' occupations into the
gaussian just
Hello
checked my sent folder, the message is there. I rewrite it in any case
your input file has
startingpot='atom'.
This is usually wrong. An nscf calculation need to read the charge
density from a previous calculation.
In nscf case thus startingpot may be left unspecified or,
Hi,
There is no message in your reply. Please have a look.
Thanks
--
*Mirwaiz Rahaman*
*Semiconductor Lab*
*Materials Science Centre*
*IIT Kharagpur*
*W.B. 721302*
*mob:- 9038537914*
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Hellostartingpot for nscf calculation should be set to 'file' or just left unspecifiedIl 15 set 2018 7:59 PM, Mirwaiz Rahaman ha scritto:Hi.I am trying to run nscf calculation of InAs monolayer slab but it is showing that " Error in routine c_bands (1): too many bands are not
