ABINIT Discussion Forums

Hi all,

Does anyone know how to plot the exciton wave function? I think the data related to the plot is BSEIG file calculated using bs_algorithm=1. Also, there are some related scripts in scripts/post_processing/bse_hexc/. How to use them?

This problem may be due to the large anisotropy of my system. I have a very long crystal length. Hello, Does anyone know how to solve the below problem during screening calculation using the gwcomp technique? ''gwcompleteness.F90:149:WARNING Number of G1-G2 pairs outside the G-sphere for Wfns = 3965...

This error is due to using the scalapack version of abinit. With lapack, it works. Hello, I am experiencing the following error when I do BSE calculations with model dielectric function. I am using the direct diagonalization method. Anyone knows how to solve the problem? --- !ERROR src_file: m_exc_d...

Hello, I am experiencing the following error when I do BSE calculations with model dielectric function. I am using the direct diagonalization method. Anyone knows how to solve the problem? --- !ERROR src_file: m_exc_diago.F90 src_line: 784 mpi_rank: 0 message: | Wrong dimension: read: 964050190 expe...

I also tried to increase ecutwfn to 40 and 50 Ha, the number of G1-G2 pairs did decrease, but still a huge number, about 1e+5. Anything else I can try?

Hello, Does anyone know how to solve the below problem during screening calculation using the gwcomp technique? ''gwcompleteness.F90:149:WARNING Number of G1-G2 pairs outside the G-sphere for Wfns = 396572" It is suggested to use either larger ecutwfn or smaller ecuteps to get rid of that. Howe...

roxM wrote:I am wondering if it is possible to print out the Coulomb matrix elements from a GW calculation. From what I can tell, the W calculation happens in m_screening.F90, but is it written or stored anywhere?

Have you got the answer?

Best,
xW

Hello, When I was doing the screening calculation (optdriver=3) using the spectral method (spmeth=1), I experienced the following errors. Anyone know how to get rid of it? --- !BUG src_file: m_chi0.F90 src_line: 2037 mpi_rank: 397 message: | Indices out of boundary my_wl = 3 iomegal = 2 my_wr = 126 ...

Hello Xiaoming, I did not notice the names of the files you attached, you can forget my previous answer then. My question now is, is the electron Hartree potential what you really wanted? If your goal is, for instance, to align the energy levels of the slab to vacuum, then you need the electrostati...

Hello Xiaoming, First of all, it seems that you used a large window for calculating the macroscopic average of the potential, is this what you wanted? A too large window would explain why the potential is not flat in the vacuum region, for most of the points in the vacuum region, the potential from...

Hello, I am trying to calculate the ionization potential of the perovskites. So I construct a slab with thickness around 24 Bohr and vacuum of 30 Bohr. In order to align the VBM with the vacuum level, I printed the Hartree potential by using prtvha=1. Then I use macroave to get the planar averaged v...

When I am doing nscf to get the wave function for a large number of bands, I came across the following error. So what does it mean and how to solve it? -------------------------- --- !BUG src_file: gstate.F90 src_line: 615 mpi_rank: 0 message: | Error: overflow of mcg integer for size of the full wf...

Dear all, Is it possible to restart during the Sigma step of the GW calculations? I am calculating a metallic system and want to obtain the corrected Fermi level. I am using very dense k points (9*9*1) and large number of bands (2000). That is quite time-consuming. However, the server I am using doe...

Hi Matteo, I am interested in the develop version support for NC pseudos with more than one projector. How can I download this version? BTW, can you comment on the GW calculation using PAW? From the tutorial, for GW calculation, PAW with 3 projectors for each angular momentum channel is requited. Th...