Hello all wien2k users
I start to install wien2wannier it has installed without error, i follow
the step in userguide but that give me the follow inf erro. Please some one
help me and thank you in advance.
Mourad@linux-tfwb:~/WIEN2k/Mourad/cr> init_w2w
continue with wannier90.x or restart editi
I expect that the pressure you listen is an experimental pressure and
the corresponding volume.
However, in theory you do NOT find the same lattice parameters as in
exp., thus you must read off the pressure from case.outputeos.
About gap: it is quite natural that the gaps decrease with pressure
Sir, Unit cell Energies are calculated with GGA only. The second issue is
seperate, which is about energy Band Gaps. Band gaps are calculated with
mBJ-GGA and GGA+U. Still not clear about these anomalic trends in first and
second issue ? Thank you for your kind attention.
On Fri, Jun 21, 2013 at
Sir, Energies are calculated with GGA only. The second issue is seperate,
which is about energy Band Gaps. Band gaps are calculated with mBJ-GGA and
GGA+U. Still not clear about these anomalic trends in first and second
issue ? Thank you for your kind attention.
On Fri, Jun 21, 2013 at 11:51 PM,
Your lowest energy is at 10GPa,
Ups.. I did not notice that, as I compared only the 0 and 30 GPa cases.
My guess about what has happened: GGA was used to determine the 4
volumes. While the table shows not the GGA energies but rather the GGA+U
energies.
If that guess is correct, then the a
Your lowest energy is at 10GPa,
But the energy from the Birch Murnagham fit should be lowest at 0GPa
Or was there some typo in the table, or did you use different functionals to
compare the energies
Note that you should not compare total enegies from mBJ and/or LDA+U with
different size of U
Cia
May you carefully analyze the data to find where is the actual problem.
I don't see any problem. Your energy nicely increases with pressure, and
as you appear to have done an equation of state fit you have determined
the pressure in the right way.
About the band gap: I'm not familiar with
Thank you Sir. Kindly have a look at the collected data below so that you
can understand my problem. This data is for a AB2C4 type spinel compound.
Would you explain this unit cell energy trend ? Also as you can see band
gap starts increasing slightly with the pressure after a certain limit.
In vo
Dear Prof. Blaha,
in fact the C parameter of the mbjLDA depends on the material density therefore
it has to be different value for the different materails.
Well, one can interpolate the value of C for the alloys system.
Could you pl. tell me the name of the file where it had been written which
co
I am studying pressure dependent study for the first time. On increasing
pressure from 0 to 30 GPa with a step of 10GPa, I got almost same unit
cell enrergy for 0, 10, 20, 30 GPa. Why it is same ? May anyone explain
What is your definition of 'almost'? In that pressure range, total
energy wil
Respected Wien2k users
I am studying pressure dependent study for the first time. On increasing
pressure from 0 to 30 GPa with a step of 10GPa, I got almost same unit cell
enrergy for 0, 10, 20, 30 GPa. Why it is same ? May anyone explain . Also
band gap should increase with increase in pressure b
Dear wien2k users,
I have solved the above problem. I have plotted data of
case.analysis file and done a polynomial fit in Origin. It is giving a
smooth minima.
Thanking you,
with regards,
On Fri, Jun 21, 2013 at 7:23 AM, shamik chakrabarti wrote:
> Dear wien2k users,
>
> I
Dear Wein2k users,
i have successfully runs the Spaghetti calculations after getting spin
polarized scf convergence using following commands for 16 atomic based
primitive unit cell,
x lapw1 -band -c up/dn
x irrep -up/dn
x lapw2 -band -qtl -c -up/dn
Edit case.insp
x spaghetti -up/dn
I need cl
The option -band is working with lapw2, but NOT together with -alm.
Its "normal usage" is just to create "case.qtl" for band-plotting.
If you really need -alm, set FERMI-method to ROOT in case.in2.
On 06/21/2013 08:47 AM, 万博 wrote:
Dear Wien2k users,
According to UG, -band opt is
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