Dear all
I calculated DOS for a lead based compound with the inclusion of spin orbit
interaction successfully by doing the fallowing steps
1. x kgen
2. x lapw1
3. x lapw2 -qtl -so -p
4. x tetra -so -p
Then after I am trying to calculate optical properties of a Pb based
compound with inclusion of
Dear Prof.Peter Blaha
Thank you very much for your quick response...
I fallowed the suggestion that you have given...my problem calculation
of DOS with inclusion of spin orbit interaction solved but optical
properties calculation with spin orbit interaction giving the
fallowing error...
when I
Dear Prof.Peter Blaha, *Gavin Abo * and all
As you all know from my previous mails, I am trying to calculate optical
properties of HgI2 and a lead based compound. Based on your suggestions I
did calculations for HgI2. With out RLO's I did the optical properties
calculation with inclusion of spin
Dear Prof.Peter Blaha, *Gavin Abo * and all
As you all know from my previous mails, I am trying to calculate optical
properties of HgI2 and a lead based compound. Based on your suggestions I
did calculations for HgI2. With out RLO's I did the optical properties
calculation with inclusion of spin
The calculation of properties including spin-orbit cannot be done in w2web.
Your DOS was calculated with the old (scf) k-mesh, not the new one.
You need a step x lapwso between your steps 2) and 3)
Am 23.09.2014 06:28, schrieb NARSIMHA RAO:
Dear all
I calculated DOS for a lead based compoun
No this sequence is not correct, although it does not explain the error
after optic -so
The correct sequence is (as you can see with w2web (except the lapwso
step, which will only be supported in the next release):
> 1. x kgen
> 2. x lapw1
> 3. x lapwso
x lapw2 -fermi -so
x optic -so
In your email, you can see "76 outmat.f". If you check line 76 in the
file SRC_optic/outmat.f of WIEN2k 14.1, you can see that the line is:
N4=NIN(NB1+1,NB2)
On line 42 in SRC_optic/modules.frc, it looks like the NIN array is
defined as:
integer,allocatable :: NIN(:,:)
It is an "allocatabl
I don't think that adding an allocate statement is correct. In fact it
should lead to an error when running the code, as NIN() is already
allocated in sph-UP.frc.
Maybe you case.inop file is wrong, (emin/emax), or you do not have a
good case.vectorso file.
Am 30.09.2014 00:10, schrieb Gavin
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