Dear Prof. Blaha,
I have plotted both the band structure and the DOS in Rydberg and they
match very nicely with each other. Regarding the comparison with the
reported DOS and band structure one needs to give some shift to the Fermi
level so that it matches the reported results. Is it because of
Dear Prof. Blaha,
The DOS for this material has not been reported so I could not compare it.
In both cases without SOC and with SOC the DOS and band structures
calculated in Wien2K by me match with each other. I have taken the correct
Fermi energy from case.scf file and for SOC I have performed
Dear All,
I have been trying to perform calculations for PrBi by keeping the
Pr 4f electrons in core. For this, I have modified the case.inc by
increasing the number of orbitals from 14 to 15 i.e, adding one line 4, 3,
3 to keep the three Pr 4f electrons in the core. I also added a shift
Dear Prof. Laurence,
Thank you for your question. I have performed some magnetic measurements on
the sample for which I am doing DFT calculations, which suggests Sm to be
in Sm+3 state. At the same time I have performed ARPES measurements on the
single crystalline material, and from the ARPES
Dear Prof, Blaha,
Actually, I had rectified the above mistake just after posting the question
and performed the calculations using
3 -1.00 0. CONT 1
but I got the same error. I have not increased the value from -1 but will
try to do so as per your suggestions.
Sincerely,
Anup Pradhan
Dear Xavier,
Thank you for the suggestion. I have actually performed GGA+U calculations
using various values of U. But even with U = 6eV, Sm 4f states lies at an
energy of -0.6 eV which shifts a bit to -0.7 eV when I increase the U to 10
eV. There are some papers in the literature where people
Dear All,
I am trying to perform non-magnetic calculations for SmBi treating Sm 4f
electrons in the core region. I have followed the example given for Yb by
Prof. Blaha. The steps that I have performed are as follows.
I performed a normal non-magnetic scf calculation using run_lapw and from
Dear Prof. Blaha,
As suggested by you I made a supercell of 2x2x2 size and then replaced 4 Pd
atoms by 4 Si atoms and then initialized the structure. (In order to check
for different configurations I will also substitute Pd atoms by Si atoms
randomly and check which configuration gives minimum
Dear All,
I am doing calculations on a material Nd2PdSi3 which is of AlB2 hexagonal
structure (space group P6/mmm) with lattice constants a=b= 4.103 ang and c
= 4.204 ang. The positions of the atoms are as follows: R 1a site 0 0 0 and
Pd and Si statistically distributed on the 2d site 1/3 2/3
Dear All,
I have done non-magnetic calculations for YbB6 where Yb exist in mixed
valent state. The scf has been converged using U and J along with SOC. I
wanted to get the information about the valency of the respective atoms
after convergence and when I checked the case.scf file I found the
Dear All,
I have performed calculations for two double perovskite oxide materials and
the band gap of the material is found to be more than 1. 3 eV for both
materials. The calculations have been performed using GGA+U, since it
contains rare earth materials. The value of U have been used from the
Dear Prof. Blaha,
I have used the following structure file for non-magnetic calculations with
U and J. The U and J was used for the Sm atom and the calculations were
fine. I performed the calculations using runsp_c_lapw -orb -p.
Title
P LATTICE,NONEQUIV.ATOMS: 2 221 Pm-3m
MODE OF CALC=RELA
Dear All,
I have not got any suggestion for the question. If anyone can give me some
suggestions that would be great. If you need more information about the
structure or the problem then please let me know.
Sincerely,
Anup Pradhan Sakhya (Ph.D.)
Visiting Post-Doctoral Fellow
DCMP, TIFR, Mumbai
magnetic spin polarized calculations was to take into account the strong
correlation of R 4f states. I am confused. Please clarify.
Sincerely,
Anup Pradhan Sakhya
On Mon, Nov 5, 2018, 1:23 PM Anup Shakya Dear All,
> I have done non-magnetic GGA+SOC+U calculations with U and J for a
> ma
Dear All,
I have done non-magnetic GGA+SOC+U calculations with U and J for a material
containing rare earth element. Without SOC and U the Fermi surface is 4
fold symmetric but when I performed GGA+SOC+U calculations the Fermi
surface is not 4 fold symmetric. Before applying SOC the position of
Dear All,
I am doing non magnetic GGA+SOC+U calculations for a material containing
Sm. Without SOC the convergence was obtained using MSR1 scheme with a
mixing factor of 0.1. But when SOC is included then the scf is oscillating.
in cycle 119 ETEST: 0.2087 CTEST: .187796
in cycle 149 ETEST:
Dear Prof Blaha,
Thank you for the reply. I have done the following steps and still the
error persists.
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -orb -up -p
Then I have concatenated all the case.outputso_* files (all the 72
case.output files) into a single case.output1 file.
then performed x lapw2
Dear All,
I am having problems in calculating the Fermi surface of a system using
GGA+SOC+U. I have calculated DOS and band structure and the calculations
were fine. For Fermi surface calculations I performed the following steps:
x kgen
x lapw1 -orb -up -p
x lapw1 -orb -dn -p
x lapwso -orb -up
Thank you Prof. Blaha and Prof. Marks for the help.
Anup Pradhan Sakhya (Ph.D.)
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Dear Prof. Laurence,
Thanks for the reply. Yes I had used "orb" in both x lapw1 -band -up/dn.
I used the command as suggested by you but I have one query as to whether I
should combine SO and U for spaghetti or not?
x lapw1 -band -up
x lapw1 -band -dn
x lapwso -orb -up
x spaghetti -up -orb -so
Dear All,
I have performed non magnetic GGA+U+SOC calculations with U =6ev. In the
DOS plots in the region between 0 and -1 eV there are three very sharp DOS
peaks in both spin up and spin down regions because of the contribution of
Rare earth 4f state. But when I compare the DOS plots with the
Dear Prof. Blaha and Prof. Laurence,
Thank you very much for the suggestions.
Anup Pradhan Sakhya (Ph.D.)
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Dear Prof. Blaha,
Thank you very much for the reply.
Yes I could see that the occupancy in spin up case is 3 and for spin down
is 3. After that as suggested by you I did
x lapwdm -up -so
and x lapwdm -dn -so
Then I checked the case.scfdmup file and I could find the information
about the
Dear Prof Blaha,
Thank you very much for the reply. At first I have initialized using
init_lapw -sp
then did runsp_c_lapw -p
after scf convergence did
initso_lapw
and then choose symmetso yes for spin polarized calculations which changed
the structure and so I accepted the new structure, then I
Dear All,
At first I have performed nonmagnetic GGA+U+SOC calculations for a Sm based
system using Wien2k. The energy cut off was set at -6 Ry and the Sm 4f
states were included in the calculations. But when I look at the
case.dmatup/dn files I can see that there are no Sm 4f electrons either in
Dear All,
I am trying to reproduce a calculation using mbJ+SOC+U with U = 7 eV as
obtained in this paper.
PRL, 116, 116401 (2016)
So, for this I have followed a post given in Wien2k help mailing list.
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07108.html
I want to do a
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