ABINIT Discussion Forums

Hello, I am calculating the Rutile electronic structure and I am trying to converge in Ecut. My input: ndtset 9 ecut:? 10 ecut+? 5 #DUC : Definition of the unit cell acell 8.809877358 8.809877358 5.725198113 rprim 1.0000000000 0.0000000 0.000000 0.0000000000 1.0000000 0.000000 0.0000000000 0.0000000...

Hi Alain, I am sorry but I took exactly your input and I still have the same problem (the optimal a is 5.87 a.u.). When I run atompaw2abinit I took every thing default!......probably there is some thing special there! or do I have to include charge compensation and/or real space optimization? The in...

Hi Alain, Apparently I have to use the semi-core approximations rather than the non-linear correction. I tried the non-linear correction because it is cheaper than the semi-core approximation. The Ecut is relatively smaller in NLC than in SC. Especially since I would be interested in big systems (ar...

Dear Alain, Thank you so much for your help/suggestions. Apparently I have some problems with the pseudopotential! The problem is that I don't see what I am missing exactly! I made a test as you suggested for the Lithium bcc bulk and now the lattice parameter is underestimated not overestimated like...

Hi, I am experiencing problems to calculate the electronic structure of LiC6 in Abinit. At the beginning the Li states was missing in the band structure. After some readings in the literature I realized that the 2s should be treated as semi-core or I have to use the non-linear core correction to rep...

Dear Ludwig, Sorry if my statement was not clear! Indeed, I have just to add a line (with the complete qpts-data input): kptop11 1 as follows: # phonons prtvol 3 ndtset 28 udtset 14 2 # ground state #Dataset 1 : SCF #Chksymbreak 0 #rfasr 2 getden 11 getwfk 11 kptopt 3 # Response Function calculation...

Dear Ludwig, I am very happy to tell you that I finally calculated the phonon dispersion of graphene (have a look at the attached plot). I have just to add kptopt1 1. which means that the problem at Gamma (negative frequency) comes from the fact that kptopt was set to 3 (including Gamma point). I am...

Dear Ludwig, The ETOT values I provided are those of 2DTE...and you see that both (for the case where frequencies are not negative and the case where they are not) converge but the converged values are not the same!. Not only the 2DTE are different but also the dynamical matrix. This is because we d...

Dear pouillon, Thanks for your help. This is the first error message (config.log) I get: configure:11506: checking how to run the C preprocessor configure:11537: /opt/intel/ics2011/impi/4.0.1.007/intel64/bin/mpicc -E conftest.c configure:11537: $? = 0 configure:11551: /opt/intel/ics2011/impi/4.0.1.0...

Dear Ludwig, I used iscf 7 instead of 5 and the three steps was done successfully as you suggested. The main output data are as follow: loper3 : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Phonon frequencies in cm-1 : - 4.660460E+01...

Dear Ludwig, I really appreciate your help. You're right!. I am surprised that I have already troubles during the first GS calculation Check. scfcge : ERROR - Potential-based CG line minimization not converged after 13 restarts. Action : read the eventual warnings about lack of convergence. Some mig...

Dear Ludwig, Thank you so much for your help. I think we can skip points 1 to 4 concerning the electronic structure of graphene. I already checked this and the DOS and the Band-structure are Ok. Yes, I forced the ASR too in anaddb input (I checked both asr 1 and 2 but I got the same result I sent yo...

Dear users/developers, I am trying to compile abinit-6.12.3 in our intel cluster. Configure works well. But when it comes to make I have the following problem: libtool: compile: mpiifort -free -g -extend-source -vec-report0 -noaltparam -nofpscomp -O2 -xHost -g -I/rdrive/saabdel76/abinit-6.12.3/fallb...

Dear Ludwig, I am really grateful for your help. I'll check what you're suggesting but I am not sure that this problem comes directly from the fact that the qpts is not commensurable with respect to kpts. I am experiencing the same problems for graphene. Indeed, as you might know graphene is much si...

Dear users and developers, I am facing a problem calculating the phonon frequencies for phonons. When I used an old abinit version (Version 6.4.3) I have a negative frequency at the G-point. I then used a newer version (Version 6.8.2) with a new setting of the phonon-calculations (like in t35.in and...

Hi, I am having the same problem for graphane phonons: ITER STEP NUMBER 1 -P-0000 occeig : ERROR - -P-0000 In a non-metallic case (occopt<3), for a RF calculation, -P-0000 if the eigenvalues are degenerate, the occupation numbers must also be degenerate. -P-0000 However, the following pair of states...

Dear users/developers, I am trying to calculate the phonon dispersion of graphane. Prior to this calculation I've made an optimization of the Lattice parameter, and Ecut. But when it comes to phonon dispersion it is just terrible! the dispersion looks Ugly and I have a negative frequencies around -1...

Dear Michele,
You're right. Apparently that was a problem of k-point sampling.
Thank you so much,
Yours,
Samir

I have calculated the DOS of graphene using the following input: ------------------------------------------------------------------------- acell 4.6411685 4.6411685 12 xred 0 0 0 1/3 1/3 0 rprim 1.0 0.0 0.0 # Hex. primitive vectors(to be scaled by acell) 0.5 0.8660254037844386 0.0 0.0 0.0 1.0 ntypat...

Thanks a lot for your reply. I increased the C-C band and is set actually to 1.45 Bohr (scalecart 3*.0594260). I am trying now to use the PAW instead of just using usual Pseudopotential. At the very beginning I just used the file paw-pseudopotential file from the ~/abinit/tests/Psps_for_tests direct...

Dear users and developers, I am calculating the fullerene electronic structure and I am having problems!!! to set-up the right input parameters. My input looks like: occopt 3 #Definition of the unit cell chkprim 0 acell 43.650 43.650 43.650 Bohr rprim 1 0 0 0 1 0 0 0 1 #Definition of the atom types ...

Dear all,
I am trying to make calculations for fullerene (C60) and I would like to visualize the structure before lunching a run.
I need to make sure that the atoms are located in the right positions.
Thanks,