Dear All,
I have a question about 'nband': I set the nband for screening and selfenergy 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 planewaves for SigmaX 703
number of planewaves for SigmaC and W 627
number of planewaves for wavefunctions 909
number of bands 100
number of independent spin polarizations 1
number of spinorial components 1
number of kpoints in IBZ 43
number of qpoints in IBZ 43
number of symmetry operations 8
number of kpoints in BZ 144
number of qpoints 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 planewaves for wavefunctions 909
number of bands 100
number of qpoints 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
nband of screening and selfenergy calculation
Moderators: gmatteo, bruneval, rigna
Re: nband of screening and selfenergy calculation
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
We'd all save time if you could provide full input files...
Cheers,
Fabien
Re: nband of screening and selfenergy calculation
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
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
Re: nband of screening and selfenergy calculation
In your input, you have this line:
May I kindly suggest you to consider the consequences of increasing this value?
Fabien
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