ABINIT Discussion Forums

OK. Many thanks for your reply!

Best

Antonio

Thanks for your answer.

I was thinking more to some way to generate the entire band structure along a k-path where I select, for example, only the d and p contributions of some atoms.

Dear prof. Zwanziger, thanks for your reply. I repeated the calculation and I'm afraid that prtdos 3and prtdosm 1 work only for the DOS and not for the Band Structure along a path in k-space, or maybe the script AbinitBandStructureMaker.py is not able to extract that information, although I don't se...

Dear all, is there any way to get the electronic band structure resolved by atom and l,m quantum numbers with norm-conserving pseudopotentials? If yes, is there any postprocessing tool like AbinitBandStructureMaker.py that I can use to generate the xmgrace file? Thanks a lot in advance for your kind...

OK, thanks!

Dear all, after doing all the steps needed to get the d_ij tensor with anaddb, I can also get in the same output the static dielectric tensor. Then I repeated the necessary steps including unoccupied bands to calculate the frequency dependent dielectric function as well as the chi_ijk components wit...

Dear all, after running anaddb to get the NLO coefficients I get Non-linear optical coefficients d (pm/V) 0.000000 0.000000 0.000000************ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000************ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000************ the null elements are c...

OK, thanks a lot for your answer.

Best

Antonio

OK. Thanks a lot for your reply.

Best

Antonio

Dear all, I need some clarification about the definition of Fermi energy and Fermi level in abinit. To my knowledge, the Fermi energy or HOMO is the last occupied level (Highest Occupied Molecular Orbital), while the Fermi level is the hypotetical level that would have an occupancy of 1/2 at thermod...

Dear all, I'm trying to do a NLO response calculation with abinit 7.2.1 using the following settings: ixc 3 #Parameters of the SCF cycles #**************************** iscf 5 nstep 150 istwfk *1 #Plane wave basis and k-point grid #********************************* ecut 800 eV ecutsm 0.5 ngkpt 5 5 5 ...

Dear all, what are the units of the PDOS in the DOS_AT???? files ? I don't think they are simply states/energy because if I integrate the total DOS up to the Fermi level I get a value bigger than the number of electrons I have in the system. Thanks a lot in advance for your kind reply. best Antonio

OK, thanks a lot for your kind reply.

Best

Antonio

Dear all, I'm using abinit 7.2. I'm trying to do an NLO calculation using paw datasets and I get the following error: chkinp: Checking input parameters for consistency, jdtset= 5. chkint_prt: ERROR - Context : the value of the variable usepaw is 1. The value of the input variable optdriver is 5, whi...

Yes, before writing this post, but with no success.

How can I get more information on it?

OK, thanks a lot for the answer!

Best

Antonio

Dear all, I'm using abinit 7.2.1. I'm comparing the projected DOS I get using TM and PAW datasets. In the DOS_AT???? files, I see that the Fermi energy is not zero but it depends on the dataset I use. My question is: the DOS printed in the DOS_AT* files is already shifted in such a way that the Ferm...

Dear all, I'm trying to calculate the NLO response using the WC functional (ixc=23) but I get the following errors: chkinp: Checking input parameters for consistency, jdtset= 4. chkint_prt: ERROR - Context : the value of the variable ixc is 23. The value of the input variable prepanl is 1, while it ...

Dear prof. Zwanziger, thanks for the reply. I'm doing this calculation with pawovlp 7.20 to compare the result with other calculations. Now I got it working by setting istwfk *1 but it stops with the following error: Subroutine Unknown:0:BUG Reading option of rwwf. One should have npw=npw1 However, ...

Dear all, I'm using abinit 7.2.1 with the following input: # DOS #Definition of lattice parameters #******************************** acell 1.0 1.0 1.0 Angstr rprim 5.2839999199 0.0000000000 0.0000000000 0.0000000000 5.2839999199 0.0000000000 0.0000000000 0.0000000000 9.0594997406 #Definition of atom...

Hi everyone, I'd need a PAW Nd or FHI La dataset developed with PBE functional. Has anyone developed one of them? I checked on the abinit webpage relative to those and they are missing. I understand that if they are not there maybe they exist but have not been tested enough. I'll be glad to test the...

I wrote you. Thanks a lot for your kind help.

Best regards

Antonio

Yes I need just a Te PAW dataset.

Thanks!

Dear all, I need to use the Te PAW pseudopotential from quantum espresso ( http://www.quantum-espresso.org/wp-content/uploads/upf_files/Te.pz-dn-kjpaw_psl.0.2.2.UPF ) in abinit 7.0.5. When I feed it in the .files file I get the following error: forrtl: severe (59): list-directed I/O syntax error, un...