Originally posted by wax54 at 2009-1-5 09:30:
麻烦大家帮我看看我试验的k点数和总能量的关系吧，我感觉不怎么对劲
500k（42）-53187.869514
800k（56）-53187.869545
1000k（56）-53187.869236
1500k（108）-53187.882254
2000k（135）-53187.865566
25 ...

Originally posted by wax54 at 2009-1-14 21:22:
[求助]关于UG中case.int中部分参数的设置
emin,
delta,
emax
specifies the energy mesh (in Ry) where the DOS is calculated. (emin
should be set slightly below the lowest valence band; emax will be ...

Originally posted by yueya9113 at 2009-3-22 20:19:
尽管我看不懂，还是希望你早点解决

I am new user of wien. I have to perform spin-orbit calculation of Ni2MnIn
(Means a compound with 3 non-equivalent atoms). I want to add local orbitals
for all the non-equivalent atoms. Please let me know- what possible changes,
we have to make in case.inso file to adjust 3 non-equivalent atoms. i.e. how
to specify NX in this file.

The case.inso file is-



WFFIL

4  1  0                      llmax,ipr,kpot

-10.0000   1.50000           emin,emax (output energy window)

   0.  0.  1.                 direction of magnetization (lattice vectors)

NX                           number of atoms for which RLO is added

NX1   -4.97      0.005       atom number,e-lo,de (case.in1), repeat NX
times

0 0 0 0 0                    number of atoms for which SO is switch off;
atoms



Thanking You-

You probably confuse 'local orbitals' (LO) and 'relativistic local
orbitals' (RLO). Local orbitals are added in case.in1, and are not
directly related to spin-orbit coupling. RLO's are added in case.inso,
and are needed only for heavy atoms (lanthanides, 5d, actinides,...).
Most likely RLO's are not needed in your case (put 0 for NX, and delete
the lien zith NX1).

Originally posted by 小胖妹yz at 2009-3-30 20:01:
我在建模的时候遇到了问题，比如，Ni的晶格参数是2.95，Co的晶格参数是2.51，把Co堆到Ni的上面，如何处理晶格匹配的问题，谢谢

when I do band calculations befor optic calculations for 'MgB2' with1000k-points, these errors is appeared and I can't continue.
Lapw2 error:     ' Fermi: numbers of k_points inconsistent when reading kgen.
                        Fermi: check IN1 and kgen.'
pairhess error:  'structure dos not appear to have variable positions.'
but when I do optic calculations without band calc., these errors aren't appeared.
Please guide me.

Handbook-Not-Read-Error

see page 26 of the users guide
3.11.4 Bandstructure

Originally posted by 小胖妹yz at 2009-4-8 11:07:
初始化时，在symmetry中，出现错误，The (multipliciyt for this atom )*(number of point-opterations)is not=(number of spacegroup-operations)，知道肯定是结构问题，如何修改，谢谢！