Thanks. I have plotted it out. Thanks very much.
wangjingjing at ciac.jl.cn
??2011-11-14
Dear Users:
In the first iteration of SCF , the calculation stoped due to error
in lamp1. The error information is:
'SELECT' - no energy limits found for L= 0
'SELECT' - E-bottom -2.41600 E-top -200.0
I know this error has occured several time
User Error !
Read your struct file, and you will see lines such as:
-2: X=0.6667 Y=0. Z=0.7500
-2: X=0. Y=0. Z=0.7500
This is a standard user error when not employing precise positions in
hexagonal when converting a cif. Your initialization would
In case it is not obvious, you need to change 0.6667 to 0.7 in
the cif file first.
On Mon, Nov 14, 2011 at 11:00 AM, Laurence Marks
L-marks at northwestern.edu wrote:
User Error !
Read your struct file, and you will see lines such as:
? ? -2: X=0.6667 Y=0. Z=0.7500
?
Dear Wien2k users,
Is there within the package implemented self-interaction correction
for improvement of band gaps
in semiconductors, e.g. GaAs, Si, by means of Perdew Zunger PRB 23,
5048 (1981)?
We are seeking a cheaper alternative to the MBJ to study bigger
systems. What would you
recommend?
No, SIC is not implemented (and does not work for Bloch states).
In addition: There is for sure NOTHING on the market, which is
even nearly as fast as mBJ and comparable accurate.
Am 14.11.2011 18:24, schrieb Martin Gmitra:
Dear Wien2k users,
Is there within the package implemented
Check it out:
You have B and C atoms at the same position.
A X-ray structure is an average structure and they often
give 2 atoms at the identical position, but with a fractional
(eg. half+half) occupation.
You cannot have this in WIEN2k, as was discussed before.
Use supercells,.
structure
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