Hi,

could you provide more details about your pp.x input file?

Error seems facing with chdens...please check the number of files, the flags for plotting and the output format.

From the chdens.f90:

IF (abs(gcutmsa-gcutm)>1.d-8.or.abs(duals-dual)>1.d-8.or.&

abs(ecuts-ecutwfc)>1.d-8) &

CALL errore ('chdens', 'incompatible gcutm or dual or ecut', 1).

Best,

A.

hi, thank you so much for your reply.. 

My pp.x input file is as follows...

&inputpp

/

&plot

nfile=3

filepp(1)='all.charge'

filepp(2)='g1.charge'

filepp(3)='g2.charge'

weight(1)=1

weight(2)=-1

weight(3)=-1

iflag=3

output_format=5

fileout='chden.xsf'

/

is there any problem with above input file? 

The &plot flags seem correct to me.

Looking at the error in the running it misses the reading of the third file 'g2.charge'.

All the three files have the same number of atomic coordinates. Is it right? Is there something different in the third one with respect the other two? Maybe some data coming from a different setting in the input files which is incompatible with the other two...

Let me know!

Greets,

A.

hi, 

>>>>>>>>> All the three files have the same number of atomic coordinates. Is it right? >>>>>>>>> Is there something different in the third one with respect the other two?

all.charge  file  contains the total charge density (ρAB) of complexes ( bilayer graphene + adsorbed molecule )

g1.charge contains the total charge density of bilayer graphene (ρA) and g2.charge contains the total charge density(ρB) of adsorbed molecule. 

now i want to calculate ∆ρ, ie., ∆ρ=ρAB – ρA-ρB

is it right?

Thank you ..

Dear Kamaraj Sir,

I am very new to Quantum Espresso. I am trying to get a charge density difference plot for a gas molecule adsorbed on the single layer graphene surface. Presently I am following your technique as written in your previous communication:

∆ρ=ρAB – ρA-ρB

Where, systems AB, A and B have the different number of atoms each. Then how can I make the charge files having same number of atomic coordinates?

Presently I am getting an error: incompatible gcutm or dual or ecut

Can you help me to solve this problem?

Thanks.

Bibhas Manna

IIT Kharagpur, India

Hi,

This error may be due to different parameters used in calculations. use same parameters ( like cutoff etc., ) for  AB, A and B calculations. 

Dear Kamaraj Sir,

I have seen your one paper on "dioxin sensing properties" where you have calculated current-voltage (I-V) characteristics using Transiesta.

I am currently using Transiesta to get current flowing through a defected graphene AGNR structure. All the calculations (electrode, transiesta and tbtrans) run perfectly for some lower values of applied voltages (0.0 V, 0.4 V and 0.8 V) but a problem regarding SCF convergence arises for 1.2 V or more.

Have you ever faced such kind of problem while running transiesta for higher bias points. If yes, then could you please suggest me the possible way to solve this problem???

I am eagerly waiting for your kind reply....

Thanking you.

With regards,

Bibhas Manna

Dear Bibhas Manna,

Just play with some convergence parameters.. It will help you...