mistake in your input?
On Thu, Aug 28, 2014 at 5:28 PM, Hemza Kouarta
wrote:
> Hi,
>
> i use HF function on the 3d metal (Fe) intercalated in NbSe2 ,my
> calculation is fine and converged,but when i do :
>
> " x lapw2 -up -so -eece -qtl " to calculate dos ,they give me this error
> :
>
>
> W
Hi,
i use HF function on the 3d metal (Fe) intercalated in NbSe2 ,my
calculation is fine and converged,but when i do :
" x lapw2 -up -so -eece -qtl " to calculate dos ,they give me this error :
WARNING: EF not accurate, new emin,emax,NE-min,NE-max
-2.96097358895238
-2.96097358242661
And if you are a matlab/octave user, I believe there is an octave program
that can be used as an alternative, and that is more robust. (on wien2k
website)
Cheers
Kevin
On Thu, Aug 28, 2014 at 8:34 AM, delamora wrote:
> You could also try rotating the cell to have a different axis, x=>y,
>
You could also try rotating the cell to have a different axis, x=>y, y=>z, z=>x
or x=>y, etc., and maybe supercell will accept it.
De: wien-boun...@zeus.theochem.tuwien.ac.at
en nombre de Tomas Kana
Enviado: jueves, 28 de agosto de 2014 10:23 a.m.
Para: A Mail
Dear Sikander,
The program supercell just tells you that it does not want
CYZ lattice. You should rewrite your original cell in a Primitive lattice
(P instead of CYZ). Your original CYZ lattice is base-centered.
Rewrite the CYZ (or the number of space group) in w2web to P.
Then you must d
If you would resubmit your request to the mail list WITH the structure
file, someone can possibly help.
Oleg
On Thu, Aug 28, 2014 at 9:19 AM, sikandar azam wrote:
> Dear All please help me
> I am making the supercell,
> when i give
> x supercell command
> then i get this problem
> Filename of s
Dear All please help me
I am making the supercell,
when i give
x supercell command
then i get this problem
Filename of struct file:
case.struct
Fatal Error occured:
Unknown lattice type: CYZ
Program terminated.
0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w
with regards
sikander
Dear All please help me
I am making the supercell,
when i give
x supercell command
then i get this problem
Filename of struct file:
case.struct
Fatal Error occured:
Unknown lattice type: CYZ
Program terminated.
0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w
with regards
sikander_
Dera Prof. Blaha Sir,
Thank you very much for your reply. It is indeed very
helpful. Yes energy convergence has been reached up to ~ 0.001 so far. Also
E-tot & FR is decreasing. We are using 14 k-points for a 56 atomic cell.
However, there is one doubt...the material is found to be
80 iterations for a more complicated MSR1a optimization is NOT much. I
often need a couple of 100 iterations for a big (metallic and magnetic)
system with 3d elements.
However, make sure:
grep :DIS case.scf is showing a "reasonable" convergence" (eg. it should
not stay long above 1.0)
grep :E
In 99.9% of cases this indicates something wrong with your model, e.g. bad
RMT, RKMAX or other. Without more information that is all anyone can say.
On Aug 28, 2014 9:46 AM, "shamik chakrabarti" wrote:
>
> Dear wien2k users,
>
> We are doing force minimization of a spinel
Dear wien2k users,
We are doing force minimization of a spinel compound
using MSR1a. After even 80 iterations, force on some atoms are 200 mRy/a.u.
while on some atoms it is ~ 7 mRy/a.u. We are using a mixing grid of
default 0.2 in case.inm.
My query is that should we chang
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