warnings

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yaser
Posts: 19
Joined: Wed Mar 10, 2010 6:03 am

warnings

Post by yaser » Mon Apr 12, 2010 6:24 am

Dear Abiniters,
Because of very large unit cell, I have the following warning in log file.
Do you think can I obtain the GW band gap?
My Dear Abiniters I am waiting to your comments.

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

Subroutine Unknown:0:WARNING

Number of bands found less then required.
Calculation will proceed with nbnds = 200
---------------------------------------
hdr_check: WARNING -
input ecut_eff= 4.998704 /= disk file ecut_eff= 16.000000.
nband: | nband:
200 200 200 200 200 200 200 200 | 200 200 200 200 200 200 200 200
--------------------------------------
CHECK -1 36
WARNING Dtset%mgfftf /= mgfftf
----------------------------------------
Thank you.
Asadi.

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gmatteo
Posts: 269
Joined: Sun Aug 16, 2009 5:40 pm

Re: warnings

Post by gmatteo » Tue Apr 20, 2010 2:30 am

[Number of bands found less then required.
Calculation will proceed with nbnds = 200


nband specified in the input file is greater than the number of states
stored in the KSS file (200). You have to generate a new KSS file with more bands.

hdr_check: WARNING -
input ecut_eff= 4.998704 /= disk file ecut_eff= 16.000000.


You are truncating the planewave basis set used to describe the wavefunctions
in the GW part. ecutwfn is smaller that the value of ecut used during the KSS generation.

The last warning is not important

M

yaser
Posts: 19
Joined: Wed Mar 10, 2010 6:03 am

Re: warnings

Post by yaser » Thu Apr 22, 2010 10:42 am

Dear gmatteo ,

Thanks for your reply.

Best regards,
Asadi.

yaser
Posts: 19
Joined: Wed Mar 10, 2010 6:03 am

Re: warnings

Post by yaser » Thu Apr 22, 2010 1:58 pm

Dear gmatteo ,

Thanks for your reply.
I have obtained 21Hartree for energy cut-off in optimization, how can I determine the rang of possible values for ecutwfn, ecutsigx and ecuteps in first and optimize runs?

Best regards.
Asadi

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