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
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 s_jalal...@yahoo.com 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 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
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
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,
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
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 elias.assm...@gmail.comwrote:
On 09/03/2013 02:28 PM, Swetarekha Ram wrote:
Then I used x kgen -so and took the 8*8*8 mesh
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
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
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