You have to use theqtl program for that.
Please read the UG how to set the input.
And of course, you have to edit case.int manually and set the proper
column values.
On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:
Dear all,
I want to calculate PDOS in SOC case . I do not know how to s
Thank you for the reply . I ran the following commands for the SOC pdos
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -up -p
x lapw2 -qtl -up -p
x lapw2 -qtl -dn -p
x tetra -up -p
x tetra -dn -p
But my confusion is how to set the 1/2,3/2,5/2 values for various orbitals
(S,P,D) of different atom.
Can I r
First of all your sequence is anyway wrong, because you get a DOS
WITHOUT spin-orbit. You need to add -so to the lapw2 steps.
And secondly, as I said before:
Instead of the x lapw2 -qtl ... steps, you need to use the qtl
program (x qtl )
And NO: you cannot use configure_int
Dear Wien Users,
I'm trying to do structure optimization for cubic CH3NH3PbI3. The program
was failed in lapw2:
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND :
-11.98650
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND :
0.0
'FE
Hello Sir, I read the UG and followed the steps you had suggested . But
one thing I found in my case.inq file is that
the QSPLIT value is -2 for all the atom, which is for general dos as per UG
. Shall I modify it to 0 or -1 as mentioned in UG ? Can you little bit
explain what it does basically ?
Dear Wien Users ,
how to interpret the graphs of the optical properties ( The imaginary
part of the complex dielectric and real part , the reflectivity R( w ),the
refractive index n( w ),the absorption coefficients, the electron
energy-loss function L( w )).
Please, could you help me?
Best wish
02.03.2016 14:44, hüsnü kara wrote:
I'm trying to do structure optimization for cubic CH3NH3PbI3. The
program was failed in lapw2:
...
Please, could you help me?
I am afraid nobody can help you. You should send much more information.
Best wishes
Lyudmila Dobysheva
-
Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup file
it's showing all kind of splitting. But I am unable to
configure it in case.int. It is only picking for total s,p,d not
p1/2,p(-1/2)... etc while running x tetra . I edited the case.int file
manually as follows
-0.50 0.0
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