The message "error in vorbup." is similar to "Error in Vorb", so
something might be wrong with your case.inorb or case.indm(c) file
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012272.html].
On 3/26/2014 10:31 AM, mouhamed mahdi wrote:
/Dear wien2k developers and users:
//
*Dear wien2k developers and users:
**I encountered a problem while trying LSDA+U calculation. The system is
** Gd, and I want to apply orbital potential to d electrons *
*after lapw in scf 1st cycle i v got this erreor *
*error in vorbup.*
*no other thing to sais so pl help*
*i ll send y ev
Hi,
It is not very clear what you want to do.
The correct procedure is to create case.inorb and case.indm(c) for orb
and execute the script initso_lapw which will create/modify some files.
Then, for spin-polarized systems the calculation is started with
runsp_lapw -orb -so ...
On Wed, 26 Mar 20
Hi ,
I am running wien2k 11 ,i tried tu run "so" with "orb"+dm .
i fellow the instruction : i run "sp" ,then so,then orb , but ,
when i switching to "-orb" it give me an error in "uporb" after lapw0 as :
lapw0 stop error
my struct is hexagonal "2H-NbSe2" doped with Fe,
2014-03-25 20:17 GMT+01:0
On 26.03.2014 06:23, bruce.tian wrote:
>More larger values will make the core electrons leaking. Larger values of Rmt
>decrease the core electrons leakage.
>Smaller volume will cause error in calculation. What error?
>NMhcpNi-6
>H LATTICE,NONEQUIV.ATOMS: 1
>MODE OF CALC=RELA unit=ang
>
Hi,
The parameters A, B and e have to be specified at lines 1, 2 and 3 of
case.in0abp, respectively. If they are present, then they are read
(in free format) and used. If case.in0abp is empty, then the values
a=-0.012, b=1.023, p=0.5 (original mBJ) are used.
F. Tran
On Wed, 26 Mar 2014, nju...@
Dear allI read the paper of David Koller (PRB 85, 155109(2012)), in which he
mentioned that one can set some other mBJ parameters. However, I find, in the
user's guide, that one can define them in case.in0abp. Just put 3 values A,B,e.
My question is that what is the format of the case.in0abp? Wh
Why would you want to further decrease RMTs ?
x nntells you that you have plenty of space before spheres would
overlap.
At your smallest volume you have now a pressure of just -3 GPa, so you
are close to the minimum.
Just continue using smaller volumes.
On 03/26/2014 03:23 AM, bruce.tia
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