[Wien] SCF calculation with noncentrosymmetric materials

[Fecher, Gerhard]

The number (kind) of atoms in the case.rsp is not changed by initso (have a look inside),
usually this occurs only for spinpolarized cases because initso may change the structure (dependent on symmetry)

Ciao
Gerhard



====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "EGUCHI Gaku [geguchi at scphys.kyoto-u.ac.jp]
Gesendet: Samstag, 26. Mai 2012 13:42
An: A Mailing list for WIEN2k users
Betreff: [Wien] SCF calculation with noncentrosymmetric materials

Dear WIEN2k users,

I'm user of the newest version of WIEN2k, and I'd like to ask for the help, to calculate
the band structure of a noncentrosymmetric no spin-polarized materials., e.g.,
Mo3Al2C, Li2Pt3B (Space group P4332), and LaPt3Si (Space group P4mm).

What I want to do is that, calculate the bandstructure with/without spin-orbit interaction
of these noncentrosymmetric, no spin-polarized materials. I usually run SCF with default
setting, and then `initso' and rerun SCF with spin-orbit. For centrosymmetric materials,
I haven't had any errors.

I usually uses w2web, and use `x kgen', but in this case the inversion symmetry is added.
To avoid it, I run `initso' from the terminal to prepare case.ksym and run `x kgen -so'. Then I could get the correct case.klist, but  it ended with the error at the `x dstart'
attached below.
---------------------------------
Commandline: x dstart -c -c
Program input is: ""


forrtl: severe (24): end-of-file during read, unit 81, file /home/WIEN2k/withSO.rsp
Image              PC                Routine            Line        Source
dstart             00000000004BAF6A  Unknown               Unknown  Unknown
dstart             00000000004B9AE5  Unknown               Unknown  Unknown
dstart             0000000000467B96  Unknown               Unknown  Unknown
dstart             00000000004326C6  Unknown               Unknown  Unknown
dstart             0000000000431E39  Unknown               Unknown  Unknown
dstart             0000000000446653  Unknown               Unknown  Unknown
dstart             000000000040F4F7  init_                      96  init.f
dstart             000000000040E39D  MAIN__                      9  dstart.f
dstart             00000000004035DC  Unknown               Unknown  Unknown
libc.so.6          00002BA13ABA1EFF  Unknown               Unknown  Unknown
dstart             00000000004034D9  Unknown               Unknown  Unknown
0.000u 0.000s 0:00.00 0.0%      0+0k 0+16io 0pf+0w
error: command   /home/wien2k_v11/dstart dstart.def   failed




----------------------------------



I could not find the solution in ML, and according to UG, the program`symmetso' is for
the spin-polarized case, and I found another sentence, referring about the inversion
symmetry on page 148 (OPTIC) as follows:
--------------------------

  1.  In cases of non-spinpolarized spin-orbit calculations WITHOUT inversion symmetry one must do some tricks and “mimick” a spinpolarized calculation:

� cp case.vsp case.vspup
� cp case.vsp case.vspdn
� cp case.vectorso case.vectorsoup � x lapw2 -fermi -so -c
� cp case.weight case.weightup
� cp case.weight case.weightdn
� x optic -so -up
� x joint -up

---------------------------

Do I need some `special' technique to execute the calculation? Or if someone knows the
procedure of the calculation I want to do, could you please tell me?

Thanks in advance and best regards,
Gaku Eguchi


--
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Gaku Eguchi
Department of Physics, Graduate School of Science, Kyoto University
Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan
Laboratory  TEL   : +81-75-753-3744
E-mail : geguchi at scphys.kyoto-u.ac.jp<mailto:geguchi at scphys.kyoto-u.ac.jp>
http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
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