ABINIT Discussion Forums

pawfatbnd 1 was the answer!

Dear all,

is there an easy way to calculate a k-point resolved PDOS in ABINIT?


Thanks and best regards,

Philipp

Dear Mr. Amadon, I totally agree with you. For a lattice problem like SrVO3 the convergence is, of course, required to have G_imp = G_loc. I tested this with SrVO3 and it works fine. But for a non-lattice problem, like in my case (a single Co atom on a cupper surface), I would assume that the conver...

Dear all, I am using the DMFT implementation of ABINIT to solve the AIM with CT-HYB. I am interested in the total energy of my system and I am happy that ABINIT can calculate it for DMFT. However, I obtain a difference in the occupation between the impurity Greens function and the local Greens funct...

Dear all, I am using the CT-QMC solver from the ABINIT DMFT implementation to investigate a single Cobalt atom on a copper surface. So far, the code runs fine for temperatures about ß=100ev^-1 or ß=130eV^-1, as long as I do not use too much time slices for the impurity Green function. At the moment ...

Thanks for response!


The exact inputs are given below! I used the PSP's from http://www.physics.rutgers.edu/gbrv/ , maybe that could be important to reproduce my results.

By the way: I am looking for a way to print the Hybridization function. Is there any possibility to do so in ABINIT?


Best regards,


Philipp

Thanks to you! That helped a lot.


Best regards,

Philipp

Dear all, since I am dealing with a large system (91 atoms in supercell) some warning occurs during my DMFT run: == Compute Band Energy terms for DMFT Warning !:Differences between band energy from LDA occupations and LDA green function is: -0.882458 which is larger than 0.00001 Action: increase num...

Dear Bernard, this is the occupation matrix i get after the projection: = Occupation matrix from KS occupations -------> For Correlated Atom 19 -- polarization spin component 1 0.49828 0.00000 0.00000 -0.00000 0.00000 0.00000 0.48910 0.00000 -0.00000 0.00000 0.00000 0.00000 0.55793 -0.00000 0.00000 ...

Dear all, during some DMFT calculations (with CTQMC as impurity solver) i noticed that my occupation matrix is not diagonal after the CTQMC. After checking the output, we noticed that the density matrix is diagonalised before the QMC run (this is due to the flag "opt_diag=2" in qmc_prep_ct...

Many thanks for your help and your suggestions!

The problem has been solved by using the same smearing in the LDA and DMFT calculation. I will also change my inputs according to your suggestions about the convergence.


Best regards,
Philipp

Thanks for the fast response! I will give you detailed information about the smallest calculation (19 atoms) that give the same error (I attached the two inputs that reproduces the warning). This is (for testing purposes) faster to handle than the large supercell =) Yes I do start with a LDA calcula...

A new problem occurred and i hope it is ok if post it in this topic! The problem now is, that the difference between the LDA+U density matrix (input WFK) and the density matrix of the diagonalized wavefunction is too large. --- !WARNING message: | Differences between LDA+U density matrix from INPUT ...

Thanks a lot!
For first test's it worked by commenting out the if statement beginning at line 513.

Best regards,

Dear all, i got some serious trouble running LDA+DMFT. The system under investigation is a cobalt atom adsorbed on a copper(001) surface. The code runs properly through the first DMFT loop but ends with a runtime error at line 513 of file m_oper.F90 . I obtain the Gtau.dat and it looks quite well bu...