charged system by abinit

[xixi]

Dear All
In my abinit caculation, my system has 10 electron and I set charge -2, so the real number electron should be 12,

however, when I run a2y and yambo -i, the system only recognize 10 electrons, so the HOMO position is wrong, is there any

ways to make yambo read the right HOMO position?

Thanks very much !

[andrea marini]

If you use -V all option you should be able to change by hand the number of electrons. Can you check if it works ?

Andrea

[xixi]

Dear Andrea;
Sorry but I didn't see that....

only I see is
===============================================================
#
# ooooo oooo .. ooo ooo ooooooooo. .oooo.
# `88. .8" .88. `88. .88 `88" `Y8b dP" `Yb
# `88. .8" .8"88. 888b d"88 88 888 88 88
# `88.8" .8" `88. 8 Y88. .P 88 88oooo888" 88 88
# `88" .88ooo888. 8 `888" 88 88 `88b 88 88
# 88 .8" `88. 8 Y 88 88 .88P `8b d8"
# o88o88o 888o8 88 o88bood8P" `Ybod8P"
#
# GPL Version 3.2.0 Revision 315
# http://www.yambo-code.org
#
setup # [R INI] Initialization
~
~
=============================================

[andrea marini]

After the setup. Run yambo once and, then, use another runlevel. Like

Code: Select all

>yambo -x -V all

Andrea

[xixi]

Dear Andrea

Thanks for the help. The new version is OK,
but the yambo 3.2.0 rev.315 still cannot, any suggestion for the old version?

Thanks

[andrea marini]

Why do you want to use the old version ?

[xixi]

because for the new version I cannot find the rigid GW band gap shift in BSE caculation sector like

% KfnQP_E
1.340000 | 1.000000 | 1.000000 | # [EXTQP BSK BSS] E parameters (c/v)
%


BTW: what's the KfnQP_E sector in new version?

Thanks

[andrea marini]

If I compile the version that is available from the QE SVN repo and I do

Code: Select all

> yambo -o b -b -V all

I see the field

Code: Select all

% KfnQP_E
 0.000000 | 1.000000 | 1.000000 |        # [EXTQP BSK BSS] E parameters  (c/v) eV|adim|adim
%

First field scissor (eV), second and tird stretching of conduction and valence states.

Andrea