ABINIT Discussion Forums

I tried intel 12.1.7, it compiles but does not converge during an scf cycle...

Finally I tried to compile by installing gnu compiler 4.6 first, then intel compiler 12.1, following that openmpi 1.5.4 I worked for intel compilers 4.6.3 but then when I run my abinit-6.12.3, it simply doesn't converge in my scf cycle. Then I tried to compile with intel 12.1.4, but I got the follow...

The problem now is that I have gcc 4.7 with which intel 12.1 doesn't seem to be compatible with...
http://software.intel.com/en-us/forums/topic/277969
So I will have to wait for a new version of intel compilers...

I tried compiling with intel without mkl libraries but same problem. I tried also with LDA instead of GGA... In view of what Yann Pouillon suggest in this other post "HALF SOLVED] abinit6.12.3 crashes in more than 1 node", I will try another version of intel compilers (I used 13.0.). I wil...

Dear abinit users and developpers, I am trying to benchmark abinit on my station (16 cores). So I did several tests. I used abinit 6.12.3 - opempi 1.6.2 with gcc 4.7.2 (without particular configuration options except openmpi): everything runs perfectly - same + mkl library for fftw and linalgo : _ p...

Hi,
ok good news!
Do you have any expected date for the next abinit released?
Thanks

I finally got through it... I used openmpi, icc and ifort on openuse 12.1 (but I think I would have the same behavior with gcc and gfortran). Actually what happens to me was that during the compilation the lib for netcdf was not redirected in the good directory: it was directed to: ~/abinit/fallback...

Thanks a lot for your answer,
I will give a try to this flavor.
Actullay I tried to disable etsf-io with "--enable-etsf-io=no" but it looks like it was not a good idea since I got the same error message.
Thanks again, I will let you know about my progress...
PY

Sorry I forgot to paste the error message that I got from the compilation : abinit-6.12.3/fallbacks/exports/lib -lnetcdf" --with-moduledir="/home/prodhomme/Simulation/abinit-6.12.3/fallbacks/exports/include" configure: loading site script /usr/share/site/x86_64-unknown-linux-gnu check...

Dear Abinit users and developpers, I was wondering if anybody already tried to compile abinit 6.12.3 on opensuse with openmpi and GNU compilers. I guess I have some trouble because of the command: gfortran -V With compiler I got the following error message: gfortran: error: unrecognized option ‘-V’ ...

Dear Alain, Thanks a lot for your answer, Actually for the moment I checked my PAW pseudopotential on GaAs only (since this material is much more known than pure Ga), the total energy is converged within 1mHa at a 26 Ha cutoff. First, I was afraid by such a high cutoff, since following the tutorial ...

yes exactly,
you are welcome.
Pierre-Yves

Hi everybody, I am attempting to generate a PAW file for Gallium including 3s, 3p, 3d, 4s, 4p states. I include one more partial waves for each angular momentum, so that I get 3 partial waves for each angular momentum (I need more than 2 partial waves per angular momentum, since I plan to carry out ...

We (Markus Ramp and I) already told Xavier Gonze about this leak.

It seems that there is a memory leak...

Hi, I have compiled abinit-6.4.3 on IBM power6, I have been able to run the test successfully, then I run a G0W0 calculation with the plasmon pole model of Godby and Needs, which finished without any trouble. Then I tried to run some calculation without any plasmon pole, i.e. using the numerical int...

Dear abiniters, I do some GW calculations with abinit, I was using the version 6.0.4, but since I wanted to exploit the new features of abinit to save time (e.g. symsigma) I migrate to version 6.4.2. Everything is fine with both version as long as I use gwcalctyp<10 but then I tried gwcalctyp=10 wit...

Yes I think every thing is fine is the routine pspnl.f90.
Thanks for the advice, actually I am also looking at the fhi98pp code in the same time, but I probably did it too fast and I didn't notice my mistake.
Best Regards

Thanks for your answer, I understood MY mistake, I was using the Bessel function of the first kind instead of the spherical ones. To answer your question I am trying to implement a pseudo empirical code, and I am trying to calculate the Kleinman-Bylander form of the pseudopotential, since I am a for...

Sorry for my second post, this is what happen when making several things at a time. But finally I am still thinking that my first post is right, The derivative of the Bessel function should be : $dj_n(qr)/dx = 2\pi r [ j_{n-1}(2\pi q r) - \frac{n}{2\pi q r} j_n(2\pi q r) dr]$ whereas the following f...

ok sorry, this is my mistake, the spline doesn't involve the first but the second derivative.
Sorry again for this message
PYP

Hi, I am not sure but it seems to me that there is a mistake in the derivative of the bessel function during the settlement of the kleinman-bylander projector of the pseudopotential, in the file 65_psp/psp5nl.F90. The mistake would be at the lines : 316 396 473 The derivative of the Bessel function ...

Thanks a lot !
It's working now.
Cheers

I tried to compile atompaw with intel 11.1 compiler but it ends with this error message: anderson_realmix.f90:(.text+0x122c): undefined reference to `dgesdd_' basis.o: In function `basis_mp_diagonalizer_': basis.f90:(.text+0x36720): undefined reference to `dsyev_' basis.f90:(.text+0x3745c): undefine...