ABINIT Discussion Forums

There are two files that can be used to analyze optical properties within the RPA approximation. o_EM_LF contains the real and imaginary part of the Macroscopic Dielectric Function with local field effects included. o_EM_NLF stores the macroscopic dielectric Function without local fields Note that b...

Dear All!
Have you tried to extract frquency-dependent dielectric function from SCR files?
How? Any suggestion would be appreciated!
YuanXun

HAVE_LINALG_ILAVER is not needed as ilaver is not called anymore.

PGI is not officially supported. For a list of supported compilers see:
viewtopic.php?f=3&t=40

We need more information. What kind of postprocessing do you have in mind? Note that the KSS file is almost equivalent to the WFK file that can be easily postprocessed via cut3d. You need the KSS file only for performing GW calculations. The Fortran fileformat of the KSS file is not documented in th...

some versions of publically available blas / lapack are either incomplete or buggy, and could be tested for fairly simply in the configure stage 1) on mac OSX but also some ifort, the zdotc has a problem, and returns garbage (a simple loop on the side shows it is false) I usually use the overloaded...

Hello again, I wonder if the icutcoul=2 option is working. Testing it gave a NaN while the standard method (without the cutoff) seemed okay. I tested the icutcoul=1 option on a 1D system and this seemed to work fine and agree with the standard method without the cutoff. I am using abinit 6.0.3. Tha...

The q-ponits chosen are fine. However, the error is originating when doing the optical limit with q=(1e-5,2e-5,3e-5). The "SMALL" parameter in cuoff_surface.F90 was set to tol6. Perhaps it should be set to a larger value as in cutoff_cylinder.F90 where it is set to GW_TOLQ0. A better solu...

Could you provide the input file of the calculation? I bet you are using the default values for symchi and inclvkb (0 and 1 respectively) Note that 1) inclvkb=2 is much faster and less memory demanding than inclvkb=1. 2) symchi=1 considerably reduces the CPU time as only a restricted number of k-poi...

The check is not completely correct in the sense that abinit is able to generate the KSS file even when the SO term is included. Unfortunately one cannot do a GW calculation with SO and, indeed, the GW code will stop if nspinor==2. Using nspinor=1 and nsppol=1 is fine though I can remove the check a...

[Number of bands found less then required. Calculation will proceed with nbnds = 200 nband specified in the input file is greater than the number of states stored in the KSS file (200). You have to generate a new KSS file with more bands. hdr_check: WARNING - input ecut_eff= 4.998704 /= disk file e...

At present one can use wannier90 to perform the Wannier interpolation of the
GW band structure produced by abinit. See test/wannier90/t03.in and
the test/wannier90/README.

I agree however that we should provide an automatic and painless way
for interpolating QP band structures.

Matteo

Dear Asadi, you are probably using an old version of the code. Could you try the latest stable version available on the web site? Moreover I suggest you use kssform=3 for generating the KSS file instead of the direct diagonalization. This topic has been already discussed in this forum. An additional...

Dear Wissam, At present one cannot generate the KSS file when the calculation is performed with the band-fft parallelization. For the time being one has to resort to the following procedure: 1) GS + NSCF calculation with paral_kb = 1 and MPI-IO Note that MPI-IO is mandatory in order to have a comple...

Hi Matthieu, I think that there's a problem somewhere in the calculation of one of the different mgfft used in the code as the G-sphere should always be well within the FFT box. We has similar problem with PAW and iprcell > 0 In our case, however, the problem is related to the setup of the ngfft arr...

The GW documentation is not up-to-date. Now the GW code can treat nonsymmorphic operations both in screening and in sigma. Nonsymmorphic operations can always be removed by using symmorphi=0 but one has to be consistent through all the steps of the calculation. If the KSS file has been generated wit...

Dear all, I was trying to do the GW correction calculation for SiO2 using PAW psps, The following error message was met with during the 3rd dataset to calculate the screening: ------------------------------------------------------------------------------------------------- screening.F90:648:ERROR Cr...

The direct diagonalization (kssform=1) is not efficiently parallelized over k-points and it should be rewritten almost from scratch. Try to generate the KSS file with a NSCF run and the conjugate gradient method (kssform=3). Note that, when kssform=3 is used, the number of bands treated in the NSCF ...

Hi Matthieu,

I had the same problem but it magically disappeared when I ran makemake in a new archive created with bzr get -r

ban the word 'option' of allowed variable names, as it does not provide any information on what the variable does; I completely agree. Using generic names renders the code difficult to follow and it's already difficult to remember the innumerable arguments that are usually passed to the abinit rout...

The diagonalization step performed during the KSS generation can be seen as an additional SCF iteration. The diagonalized eigenvalues and eigenfunctions are therefore close to the ones calculated during the SCF (NSCF) run provided that the SCF (NSCF) cycle is very well converged. You don't have your...

Dear Joe, cprj_exch is very strict in the sense that it should be called _only_ by the two nodes involved in the point-to-point communication. cprj_exch indeed reports an error if a node whose rank differs either from "sender" or "receiver" enters the routine. This precaution is ...

Hi Joe,

you might also have a look at the xech_mpi routines defined
in 12_hide_mpi in which both MPI_RECV and MPI_SEND are encapsulated.
You might also reuse the cprj_exch and cprj_bcast routines defined in 53_abiutil/cprj_utils
if you need to communicate the cprj matrix elements.

Regards
Matteo

Fine with me. I have no idea about the effect of -g on the performance. I usually keep the -g option, but it's normal as I have to fix the zillion of bugs I usually introduce in the code On the other hand, it's worth considering the possibility of using "no" as default if we find that remo...

Could we think about getting rid of this practice? If an object is not allocated and then passed, it should be in a datastructure someplace. The declaration line in the subroutine is rigorously false, ifort sees that, and this practice is also very error prone. I am not advocating allocating these ...