The ineece file looks ok.
I doubt, that TiC is a meaningful case for -eece !!!
Checkout case.clmvalupeece (and dn) files. Do they look ok ?
(No . NaN, only zeros, ...)
On 09/05/2013 08:49 AM, 西村 真一 wrote:
> Hi Peter,
>
> My case.ineece file for TiC example is as follow.
> -9.0 1 em
Hi Peter,
My case.ineece file for TiC example is as follow.
-9.0 1 emin natom
1 1 2 iatom nlorb lorb
HYBR HYBR / EECE mode
0.25 amount of exact exchange
Are there any problems with this file?
On 2013/09/05, at 15:05, Peter Blaha wrote:
> Error in case.ineece
I wonder if this could be caused by the fftpack. The fftpack was fine in
11.1, but it was broken in 12.1 and required fixes to fft_modules.F and
vresp.F. The fft_modules.F looks fixed in 13.1. So far I haven't notice
any problems, but maybe a case has been found that still needs the patch
to vr
Error in case.ineece
Am 05.09.2013 06:29, schrieb 西村 真一:
Dear Wien2k users,
I met problem in -eece calcualtion.
The operation I did was as follow;
1. init
2. runsp
3. save -d xxx
4. edit case.ineece (copied from SRC_templates)
5. runsp -eece
After the 2nd lapw2, "x lapw0 -eece" failed.
Ok. This looks as if with increased doping (Si) the moment gets more stable.
In particular in intermediate cases, it seems to be very "subtle" and small
changes in parameters may give quite some effects.
Even if it is expensive, you need to check k-mesh and also RKmax-convergence
(I do not know
If the QTL-b warning happens during the scf cycles, but is not present in the
final cycles,
there should be no problems. If it is still present at the final cycle, you
should do
something with the l=1 energy parameters of atom 14 (and related atoms).
Also the NE-warnings should not matter too m
Dear Wien2k users,
I met problem in -eece calcualtion.
The operation I did was as follow;
1. init
2. runsp
3. save -d xxx
4. edit case.ineece (copied from SRC_templates)
5. runsp -eece
After the 2nd lapw2, "x lapw0 -eece" failed.
The output is:
forrtl: severe (174): SIGSEGV, segmentation fault o
Respected Sir,
I have not use the init_w2w. I have done this manually by executing the
command one by one.
Thanking You
On Wed, Sep 4, 2013 at 11:34 PM, Elias Assmann wrote:
> On 09/03/2013 02:28 PM, Swetarekha Ram wrote:
>
>> Then I used x kgen -so and took the 8*8*8 mesh and got total 512 p
On 09/03/2013 02:28 PM, Swetarekha Ram wrote:
Then I used x kgen -so and took the 8*8*8 mesh and got total 512 points
in the irriducible Brillouin zone.
Then I ran x lapw1
find_bands case -2 1
write_w2win case and then
write_win
In this point I got the error massage as before
Did you execute t
Dear Elias,
I'm really sorry for my late response,
and appreciate your fruitful report (about ifort+ATLAS).
My problem was solved:
It was just the problem of reading "lapw2 -c" in dayfile.
(and also I'm thankful for the discussion,
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-August/0196
As DFT+U, the onsite hybrid functionals are implemented in the orb module,
therefore case.inorb is necessary (to specify the fraction of Hartree-Fock
exchange and to which electrons it is applied). But, you don't need to
care about case.inorb and case.indm(c) since they are created
automatically b
In the user-guide, it states that the case.inorb file is needed when using
hybrid functionals. (option -eece). If I am using a hybrid functional, I
shouldn't need a corrective U. Is the case.inorb file just used as place
holder to invoke case.indm, the density matrix.
Any help would be appreciat
Dear Saeid Jalali
Thank you so much, it is really helping.
True Regards
M Sajjad
On Tue, Sep 3, 2013 at 8:16 PM, Saeid Jalali wrote:
> Dear Sajjad,
>
> > I made a mistake in case.in0_grr by selecting indxc value 55 instead of
> 50, and I am repeating this mistake for two days :(
>
> In order
Dear Blaha sir,
Please, excuse me for the delayed reply. In the below, i have given the
answers for your comments
a) The first thing: Which magnetic state do you get for the normal Fe2VAl
compound (in the "normal" small unit cell) ???
Answer :
For normal Fe2VAl compound, the calculations shows
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