Dear WIEN2K user and developer
How can I increase the LAPW2 to be suitable for calculating the
La0.2Sr0.8MnO3 supercell 2x2x2.
I could build the super cell. but the run stopped at the LAPW2.
thanks in advance
Alaa S Hamid
Associate prof. Qassim University
Saudi Arabia
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Dear users
I'm studying the defects in PbTe and I tried to use the supercell of
2x2x2. The supercell structure was formed but the SCF was stopped
after LAPW1 and give me error and referred to lapw1.def.
the following is the LAPW1.def file
4,'SrTiO3-LDA.klist_band', 'unknown','formatted',
Dears developers and users,
I'm trying to study the CoSi2 with different types of defects. But when I
tried to run the WIEN2K with the supercell of 2x2x2 with defects I foubnd
the following massage in the begining of the run
__
LAPW2 -c (-7:48:06) segmentation f
Dears developers and users,
I'm trying to study the CoSi2 with different types of defects. But when I
tried to run the WIEN2K with the supercell of 2x2x2 with defects I foubnd
the following massage in the begining of the run
LAPW2 -c (-7:48:06) segmentation fault
0406u 0.296s 0:00.70 98.5% 0+0
Dears developer and subscribers
I tried to calculate the LDA+U for Er.
I statrt with spin polrized
then jcontso Er
-spin orbital
-dm
-orb
after the scf has finishe I calculated the band structure and the DOS for
SPIN-UP only.
I can't do them for SPIN-DOWN
the proplem may be in the case.in1.
pleas
Dear Wien2k Users
I'm working in the electronic structure and Fermi surface of CoSi2. I have
finished the SCF of CoSi2.
If any one of you have some experimence on working on the xcrysden. please
let me know How can I visualize the Fermi surface of CoSi2.
sincerely
A S Hamid
Qassim University
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Dear Wien2k Users
I'm working in the electronic structure and Fermi surface of CoSi2. I have
finished the SCF of CoSi2.
If any one of you have some experimence on working on the xcrysden. please
let me know How can I visualize the Fermi surface of CoSi2.
sincerely
A S Hamid
Qassim University
Deer all
I have downloaded the Wien2k_11, then I did what written in the manual. I
have compiled the ifort compiler. Then I have compiled the WIEN2K_11.
there have been some features
1. not all the programs compiled (for example LAPW0, LAPW1, LAPW2, Dstatr,
sgroup, and so on)
In fact only 60 progra
Dear Wien2k Users
.I still have a problem with the run of the supercell structure I have
desgined the structure of the ZnSe1-xSx, then I tried to run the code, but
an error massage tel me that there is an arror in LAPW2.
LAPW2 -c (-7:48:06) segmentation fault
0406u 0.296s 0:00.70 98.5% 0+0k 0+0io
Dear WIEN2K user and developer
I'm trying to calculate the band structure, DOS and FS of ferromagnetic Tb
but the results of the Fermi Energy is very small about 0.06 comparing to
(0.46 from LCAO calculation).
I followed the manual as it is written, I include the experiimental value
of the lattice
Dear Wien2K users
Why the number of the k points in the case of super-cell becomes
leeser than the k point in the case of the bulk samples.
I have read that the calculations for the unit cell is obtained with
35 k-points, while for the supercell with vacancies the calculations
is obtained with on
Dear Wien2K users
Why the number of the k points in the case of super-cell becomes
leeser than the k point in the case of the bulk samples.
I have read that the calculations for the unit cell is obtained with
35 k-points, while for the supercell with vacancies the calculations
is obtained with on
Dear all
I have a problem in installing WIEN2K package . I installed fedora 10 and
IFC but I can not install WIEN2K in this system.what I did
tar -xvf WIEN2K_09.tarI obtained all the files)
gunzip *.gz the file changed to be *.tar
chmod +x ./expand _lapw
there was no responce
I don't
Dear all
I can't install the WIEN2K_09 on the Fedora (version 10 or 11
the problem is in the line
chmod +x ./expand_lapw
I found that there is no responce
Please if you install the pachage on Fedora 10 or 11,explain how did you
install it?
Sincerely
Alaa S Hamid
Helwan University
Egypt
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