ABINIT Discussion Forums

Dear Eric, The nonlinear optical calculations by "optic" utility (SHG) require rather hi k-mesh and ecut to converge (which is also explained in tutorial m). I've found the convergence by ecut is 30Ha and k-mesh is 12x12x8 for my system. I know that the optical properties calculation (in d...

Hi, To perform optical calculations one needs to perform ddk response function calculations ( rfelfd > 0 ) using a big set of empty bands ( nband > 300), which leads to huge amount of memory demand. For crystal with tetragonal symmetry and 10 atoms in unit cell the required memory (RAM) is more than...

Dear gmatteo,
The answer is positive. without bigdft the compilations do not falls into compiler crush.

Thank you gmatteo, I will try and give you know. Also I would like to let you know, that with vesion 2018 update 1 of intel compilator there is no such problem.

Hello, I've found that abinit source code could not be compiled with the recent version of Intel compilator. The following error emerges: /opt/intel//impi/2019.0.117/intel64/bin/mpiifort -I. -I. -I../../includes -I../../libABINIT/src -I/distrib/abinit/abinit-8.10.1/fallbacks/exports/include -free -f...

just to make it clear. The components of dielectric tensor could be separately calculated by setting gw_qlwl variable ( for instance 0.001 0 0 for \varepsilon_xx) and inspecting spectra in _EM1_LF _EM1_NLF files

All my hugs for your suggestion Yannick! But while changing ecuteps/ecutsigx parameters do influence on contour deformation method (gwcalctyp = 2) it fails with Hartree-Fock calculation (gwcalctyp = 5). I've found doubled FFT grid (fftgw =31) do cover all g-points, and that is probably the solution ...

Dear Yannick! Thank you for the info, I'll check it out in a while. But, we still have a possibility to use a spheric Coulomb cut-off icutcoul=0 and rcut=a/2 (a is a lattice constant) in rhombohedral lattices. Why it is not possible to use icutcoul=0 with hex lattice? Sorry for (probably) stupid que...

I'v got the same Error in Sigma calculation when treating hexagonal graphene surface: --- !ERROR message: | Found q-points with non-zero component along non-periodic direction This is not allowed, see Notes in cutoff_surface.F90 ACTION : Modify the q-point sampling src_file: m_vcoul.F90 The q-point ...

Dear developers, Calculation of effective charges always fails with PAW approach. Example of Effective charge tensors calculated with DFPT approach with norm conserving pseudo potentials: atom displacement 1 1 -1.362653E+00 -7.005936E-17 2.734595E-15 1 2 -7.005936E-17 -1.362653E+00 2.734595E-15 1 3 ...

I know it is possible to get the macroscopic dielectric constant at the calculation of the screening step. That is supposed to be an average value, right? But how to extract each component (xx,yy,zz,xy,xz,yz) of dielectric tensor within GW approximation? Is it possible?

I was using datasets from GPAW project. The single shot G0W0 approximation shows similar results as we we obtained with VASP package, thus it seems these datasets is suitable, while there is no (as far as I know) special NC pseudopotential database except several potentials for selected atoms from O...

I'm sorry I've posted wrong input in previous post. Actually problem arises when full set of k-points required. In my case Abinit crashes when array kptgw contains point 2.50000000E-01 2.50000000E-01 2.50000000E-01 In the screening step calculation that point do exist in q-mesh: ==== Q-mesh for the ...

Abinit crashes when performing self-consistent GW calculations within PAW formalism. If gwcalctyp > 10 it fails if <10 goes clear. With NCPP all goes fine Input file: ecut 30 # PAW pawecutdg 60 usexcnhat=-1 pawovlp 20 # DATASET 1 : Sigma calculation # optdriver 4 # Sigma run. irdkss 1 irdscr 1 gwcal...

Thank you!

Hello, I'm trying to perform GW calculations for alpha-TeO2 crystal. My input file is as follows: ecut 25 ndtset 3 # Definition of parameters for the calculation of the KSS file kssform1 3 nbandkss1 298 # Number of bands in KSS file (-1 means the maximum possible) nband1 304 # Number of (occ and emp...

OK, I've performed calculations with higher ecut=50Ha. Now all acoustic modes is negative and of an order of tenth cm-1 (-45cm-1 max) Phonon frequencies in cm-1 : - -4.589082E+01 -1.724093E+01 -1.724093E+01 5.334798E+01 1.029513E+02 After applying ASR the negative frequencies wanishes and the differ...

That's sound strange as my result (for JTH datasets) gives energy convergence of 0.1mHa at ecut=40Ha (k-grid is ngkpt ) ecut1 2.50000000E+01 Hartree ecut2 3.00000000E+01 Hartree ecut3 3.50000000E+01 Hartree ecut4 4.00000000E+01 Hartree ecut5 4.50000000E+01 Hartree etotal1 -1.4590089049E+02 etotal2 -...

The paw dataset I've used in calculations above was generated with gpaw project the following way: For oxigen: gpaw-setup -l -f LDA -r 1.1,1.05,1.05 -c "[He]" -w -p --compensation-charge-radius=1. -e "0.78;0.97;0.0" O for silicium: gpaw-setup -l -f LDA -r 1.8,1.9,1.8 -c "[Ne...

Some additional info. I'm using JTH PAW datasets, ABINIT complies on high values in Psp strength Dij matrix pawio_print_ij: WARNING - The matrix seems to have high value(s) ! ( 3 components have a value greater than 50.0). It can cause instabilities during SCF convergence. Action: you should check y...

Dear Dr. Boris Dorado! Thank you very much for the detailed answer! But concerning your suggestion I've found all my input data is correct. Namely: 1. I've checked in output file each 'Fourteen' section and found the values is pretty close: displacement of atom 1 along direction 1 2DEtotal= 0.414978...

Dear Dr. Boris Dorado, Thanks a lot for working on DFPT+PAW problem! I may assume the problem partly (or fully) resolved. Talking about subject structure using LDA PAW datasets taken from JTH project and using acoustic sum rule the negative frequencies vanishes in 7.10.5 version. But the value of ac...

I understand from this tutorial that the list of character numbers are given in the same order as the list of symmetry operations given in the log file. I wonder why the symmetry operations are only given in the log file, in my opinion this is important enough information to figure in the out file....

Is it possible to talk about fast configuration when code compiled with gnu C? I've found PGI or Intel compilators produces boost in performance up to 70%. That was a couple years thought. I'm not sure topic starter use linux platform, but I can assume based on my experience that best linux distros ...

But if you were not sourcing the intel compiler, what compiler did you use ??? So I guess there was a conflict between compilation time and runtime dynamic libraries... Using ldd command I have found the binary was linked to intel libraries only. no libgfortran in the list. what fallback fails to c...