ABINIT Discussion Forums

Hi, when I commented out nband1 nband2 in the input file calculation finished with giving the lowest 20 excitation energies. But When I used ndtset 2 #DATASET 1 SCF # iscf1 5 iscf1 7 tolwfr1 1.0d-12 nband1 201 prtden1 1 getwfk1 0 #DATASET 2 TDDFT iscf2 -1 tolwfr2 1.0d-9 nband2 402 getden2 1 getwfk2 ...

Dear Abinit users, I was running the test TDDFT calculations provided, and when calculating it provides with the default number of excitation energy which is 20 levels. TDDFT singlet excitation energies (at most 20 of them are printed), and corresponding total energies. Excit# (Ha) and (eV) total en...

I was running my calculation on 6 procs , when it ran it gave me an error in the previous, saying distrb2: WARNING - nproc_kpt= 6 >= nkpt= 1* nsppol= 1 The number of processors is larger than nkpt. This is a waste. invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nk...

david.waroquiers wrote:David

Thank you very much David.

Dear Abinit Users, According to the tddft tutorial I was able to run the test calculations, and by using the input information I did tried to calculate the excitation energies for my model system, which had metal atoms. In which I encountered problems. As in the example I used the input with slight ...

Thank you very much Sir, I was able to run my calculation successfully using the given keywords. I really appreciate the help given.
Thanks

Dear Abinit users, I am trying to optimize a molecule using the abinit code, so far I couldn't get it to converge the SCF in the first optimization step using 200 SCF cycles. I was runing the calculation parallel on 4 procs. I would like to know what am I doing wrong in the input file? Does it need ...

Hi abinit users,
I am new to abinit , and would like to know how to specify the multiplicity and the charge of a molecule in the input file?

(As I want to treat it as a molecule;)
thank you very much.

HI, I have been trying to treat a cluster of 13 gold atoms as single molecule i.e as a single k-point. But if I select kptopt 1 and nkpt 1 ; it always gives me an error message getkgrid.F90:446:BUG The argument nkpt= 1, does not match the number of k points generated by kptopt, kptrlatt, shiftk, and...

HI ,
have a look at this post, it might help you,
viewtopic.php?f=3&t=1099
and also
viewtopic.php?f=3&t=858

Hi Dr.Yann Pouillon Thanks for the help ,
also this would be a good link if someone is having the same problem as me,
viewtopic.php?f=3&t=858

thanks

HI,
Thank you very much Dr. Yann Pouillon, and showing me that now there in only one exe for parallel abinit, (after reading the release notes) I was able to install abinit, successfully.

thanks again.

Hi , I was able to rectify some of my errors by going through http://forum.abinit.org/viewtopic.php?f=3&t=858 , which was helpful, As I am using suse linux 11.3 64bit version, I included the path as export LD_LIBRARY_PATH=/usr/lib64/mpi/gcc/openmpi/lib64:$LD_LIBRARY_PATH then ran the configure c...

HI , I am trying to install the parallel version of abinit with open-mpi still I couldn't get it to compile correctly , I was wondering whether you can guide me in the correct direction here are the posts by me on compilation ; http://forum.abinit.org/viewtopic.php?f=3&t=1099 thanks

Hi I have tried to compile abinit 6.6.3 with the suggested key words and still I could not install the parallel version. when I used; ./configure --with-mpi-prefix --enable-64bit-flags="yes" --with-mpi-level=1 although I have installed open mpi , in my computer with has 12 procs, it gave m...

I got rid of abinit 6.4 and downloaded 6.6.3 I do have gfortran in my computer and I tried to compile the parallel version using; ./configure --with-mpi-prefix --enable-64bit-flags="yes" --with-mpi-level=1 and it gave me this warnings and output during the configuration, and I don't know w...

HI I also do have a similar question, as i am using suse11.3 and abinit 6.4.3, when I tried to use ./configure --enable-mpi="yes" --enable-64bit-flags="yes" to compile and it gave me warnings as, although I have installed open mpi , configure: WARNING: MPI runner mpirun may be in...

Hi , I installed abinit-6.4.1 in suse-linux-11.3 and I want to install the parallel version of abinit so I made a dir called tmp-scalapack as suggested, and tried to install it using the following ; make distclean cd abinit-6.4.1/tmp-scalapack ../configure --program-suffix="-mpi" --enable-...

Hi all, I am new to abinit program and linux, and I have installed abinit-6.4.1 in my computer as the root, in /usr/local dir. Now I need to install the Parallel version of abinit. So when installing the parallel version do I need to remove the currently installed version? or can I just compile the ...