nband of screening and self-energy calculation

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jiangx3
Posts: 32
Joined: Fri Apr 30, 2010 9:33 pm

nband of screening and self-energy calculation

Post by jiangx3 » Tue Jun 22, 2010 4:44 pm

Dear All,

I have a question about 'nband': I set the nband for screening and self-energy calculations to be 300 and 250, but in the output file it turns out to be 100 for both of them. What can be the reason?

nband1 5
nband2 9
nband3 300
nband4 250

SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 703
number of plane-waves for SigmaC and W 627
number of plane-waves for wavefunctions 909
number of bands 100
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 43
number of q-points in IBZ 43
number of symmetry operations 8
number of k-points in BZ 144
number of q-points in BZ 144
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10

EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 627
dimension of the eps^-1 matrix used 627
number of plane-waves for wavefunctions 909
number of bands 100
number of q-points in IBZ 43
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1


Thanks in advance for replying!


Best regards,
Xueping Jiang

bruneval
Posts: 40
Joined: Mon Aug 17, 2009 11:38 am

Re: nband of screening and self-energy calculation

Post by bruneval » Thu Jun 24, 2010 10:58 am

What is the value of nbandkss and kssform in your input file?
We'd all save time if you could provide full input files...
Cheers,

Fabien

jiangx3
Posts: 32
Joined: Fri Apr 30, 2010 9:33 pm

Re: nband of screening and self-energy calculation

Post by jiangx3 » Thu Jun 24, 2010 3:27 pm

Dear Fabien,

I am sorry, and now I attach my input file here. Could you take a look at this. Thanks so much!

Best regards,
Xueping Jiang
Attachments
g9.in
The input file
(3.98 KiB) Downloaded 153 times

bruneval
Posts: 40
Joined: Mon Aug 17, 2009 11:38 am

Re: nband of screening and self-energy calculation

Post by bruneval » Thu Jun 24, 2010 4:03 pm

In your input, you have this line:

Code: Select all

nbandkss2 100        # Number of bands to store in KSS file


May I kindly suggest you to consider the consequences of increasing this value?


Fabien

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