Dear Wien2k users,
I am using Wien2k version 13.1. I followed all the steps in userguide but i am
getting error:
hup: Command not found.
STOP LAPW0 END
At line 1831 of file lapw0.F (unit = 11, file = 'TiO2_rutile_mBJ.r2v')
Fortran runtime error: Constant string in input format
(1X,
Dear Prof. Blaha,
Dear users of WIEN2k,
I have several questions on how best to perform optimization procedure for the
following problem:
I have a system with 96 atoms (it is relatively big in order to accommodate 1%
of Mn in GaAs), which I refer to as System 1. The other system is the same
Dear Wien2k developers,
We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.
For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE
No, there is no parameter where you can modify occupancies.
The only comment I have: What is the character of this 8eV edge in the
partial DOS ?
On one site you mention L=l+1 rule, but on the other you also set a
monopole term ??
Monopole terms should play a role only under certain geometry
A complex question, without a completely simple answer.
First, both optimization methods are sensitive to the parameters being
used, for instance the number of k-points, TEMPS versus TETRA, how good
the RMTs are as well as which version you are using. While you do not need
these to be perfect,
Am 04.02.2015 um 19:26 schrieb Mohammed Abujafar:
Correction: attached file contains 2.5 layers of STO instead of 2 layers
and 1.5 layers of LAO
On Tuesday, February 3, 2015 5:27 PM, Mohammed Abujafar
I have checked out the lapw1.error , I found the following:
'SELECT' - no energy limits found
Dear Wien2k users,
I am using Wien2k version 13.1. I followed all the steps in userguide but i am
getting error:
hup: Command not found.
STOP LAPW0 END
At line 1831 of file lapw0.F (unit = 11, file = 'TiO2_rutile_mBJ.r2v')
Fortran runtime error: Constant string in input format
(1X,,I10)
Some additional comments from my side:
It is probably useless to run this first without spin-polarization.
GGA+U for Mn is probably a must.
As mentioned by L.Marks, TEMPS with 2-4 mRy will always help.
Then start out system 1 (since it is the easier one) and checkout how it
behaves.
runsp
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