ABINIT Discussion Forums

Dear Raul Thank you for your reply. Itried your suggestion by interpolate the GW band structure and then run postw90, but I found this error in the last step : Found a mismatch in wannier90.eig Wanted band : 16 found band : 1 Wanted kpoint: 1 found kpoint: 2 A common cause of this error is using the...

Hello All

How to get the GW density of states ?

Bests.

Dear gmatteo

I disabled the OPENMP as you proposed and I recompiled the code, but the problem persists.
attached my log file:

Kind regards.

Unfortunately? I have the same error in the same step even with :
export OMP_NUM_THREADS=1
ulimit -s unlimited

is there another solution?

Thank you gmatteo for your prompt answer.

I am not using OPENMP Threads;just :

module load mpi/openmpi-1.6.i13
module load compilers/intel13
module load libs/mkl13
module load libs/fftw3

I cannot upload the log file, but the code stops after reading the Matrix elements in the KS basis set.
Cheers.

Dear All I have succesfully installed abinit-7.6.3 with : prefix="/home/ipc/bin" enable_openmp="yes" enable_mpi="yes" enable_mpi_io="yes" with_mpi_prefix="/usr/local/openmpi-1.6.i13" with_fft_flavor="fftw3" with_fft_libs="-L/opt/intel/...

Dear all

is it possible to calculate the partial charge density on specific band and k-point with Abinit?


Cheers.

dear all I have the following message when I try to make the initial projections as a Bloch phases to interpolate band strcture with WANNIER90 in ABINIT * mlwfovlp_proj: compute A_matrix of initial guess for wannier functions processor 0 will compute k-point,spin= 1 1 mlwfovlp_radial.F90:155:BUG Rad...

I Have the same problem but in the case of Plasmon Pole calculations; I get the following Warning : m_dyson_solver.F90:233:WARNING Values of Re Sig_c are not linear band index = 1 spin|component = 1 root mean square= 0.125980718165803 estimated slope = 3.421683573924189 Omega [eV] SigC [eV] -36.4580...

Hi Alain

I attached the two files config.log and config.h (renamed here config.out )

Best wishes.

Dear Alain Many thanks for your advice, when doing make tests_acc (or make tests_acc4), I have always this syntax: [v7][t24] Finished abinit (Runtime: 1 seconds) [v7][t24] Comparing t24.out with reference file [v7][t24] Reference file: /home/chem/abinit/tests/v7/Refs/t24.out diff: t24.out: No such f...

Dear all I have installed abinit-7.0.5, the configuration step works well, the same result in the make step but when doing make check I have this message : STOP MPIFAKE: mpi_attr_get the config file is : enable_64bit_flags="yes" enable_gw_dpc="yes" enable_mpi="yes" enab...

Dear all when doing the tutorial on Many-Body calculations in parallel I got this message : Er%Hscr%ID: 4 -P-0000 Memory needed for Er%epsm1 = 1869.5 [Mb] mkdump_Erread_screening with MPI_IO -P-0000 m_mpiotk.F90:645:FILE_READ_ALL -P-0000 MPI_ERR_COUNT: invalid count argument -P-0000 -P-0000 leave_ne...

Dear all

is there a method to restart Screening calculations or Sigma calculations from a previous run
that is not completed with the same input variables.

Thanks.

In the Plasmon Pole evaluation of the GW method, the second imaginary frequency may be taken from EELS.
Usualy it is of the order of 0.5 Hartree.

Good luck

Dear Thanusit

Thanks you for your reply

I'm doing the G0W0 calculation for Silicon followed by the interpolation of the band structure within Wannier functions

The problem here is that Abinit does not generate the QPS file in the case of G0W0

http://www.abinit.org/documentation/hel ... tml#getqps

Thanks again.

CHEM

Dear all when doing the GW corrctions for few K points followed by their interpolation using the Wannier functions the program stops with printing in the log file: mlwfovlp_qp: WARNING The input *_WFK file of LDA wavefunctions to be converted to GW quasiparticle wavefunctions MUST have been written ...