ABINIT Discussion Forums

Thanks
I think that I was misunderstood the prtden explanation

Hello I would like to know if there are some option to do not store all the wavefunctions and densities in a BFGS minimization. I was trying with a ptr... variables, but I didn't get success. The problem is that I have many steps in the minimization and the output become very large, indeed 8Gb, ans ...

hello
I'm new in solid state calculations, I would like to know if ETOT (in the output of Abinit) is the band energy average in the
lower band

I also would like to know what part of the energy different contributions are the eigenvalues for each band

thanks in advance!!!!

raff

hello
I was trying unsuccessfully to compile Xcrysden, and I give up,
could somebody say to me if there are some .deb package of xcrysden?

thanks in advance
raff

thanks!!!
for run an Abinit calculation, I use
mpirun -np 2 -machinefile xxxx abinit <name.files> &log

but I don't understand what I have to put for the option machinefile

thanks again

hello
I have a 2-processor computer, I need to use the parallel version of abinit because I'm working whit solids with a very big unit cell,
then I would like to know how to compile abinit 6.4 wiht MPI, for performing parallel calculations

thanks

thanks very much!!!

sorry for asking for this book, I'm very far of see this book, I only sow in the index int the net,
it is very useful

Hello thanks very much Alain Jacques I downloaded from m I tested it in other computer, it is a virtual machine Windows XP in a Ubuntu 10.04 and it ran successfully, I think. I don't know now what happened in the former computer, Could be possible that it was related to the service pack?, it reads &...

hello!!!
I downloaded a zip file with Abinit for windows, but I can't run it, the file have various .exe abinit.exe,
cut3d.exe.... but I can't run any of them, what I have to do???

Hello, I was trying to use V-Sim to see the output of cut3d by means of the .xsf file, but I can't see the potentials plots or maps that seems to be in this file but only the supercell, I would like to know if it is possible to see all this items in V-Sim.
thanks

hello I was installing XCrysDen, when it finally was compiled it displays each time that I try to run it an splash of presentation and this message on the terminal rafael@fisica1:~$ xcrysden +----------------------------------------------------------------+ |*****************************************...

hello
I installed XCrysDEN following this steps:

./xcConfigure

source home/rafael/.bashrc

then when I run xcrysden it displays:

bash: /home/rafael/Desktop/xcrysden/XCrySDen-1.5.21-src-all/xcrysden: Permission denied

what's wrong?

thanks

hi
thanks!!!

hi mina in principle you have to study the lessons 1 and 2 in the tutorial, I'm doing calculations like yours and I studied theses tutorials, theses lessons are in ----/abinit-doc/tutorial/welcome.html symrel is here: ----/abinit-doc/input_variables/varbas.html more down in the "s" is symr...

thanks!!!! I`calculating successfully

hello mina
I'm a very new user of abinit, then recently I was studing the same things that you are asking,
I think that the best way to learn of ground state calculation is in the --/tutorial/welcome.html,
the first lesson is mandatory and you can read the others after. It was that I did
rafael

hi!!! What I have to put in the .files file to obtain an image file to see it in
a program for molecules visualization????

thanks!!! Finally I understood how to use the pseudopotentials, only I want to know if the
psp in the page above are confirmed as true, and if everybody use this files in their calculations

Do the abinit users use fhi98pp????

thanks!!!

hello!. In this page http://www.abinit.org/downloads/psp-links ther are many pseudopotentials,
Do I have to download and make a pseudopotential file by my self or there are pp files saved among
the abinit files???? thanks!!!

hello!!! thanks!!! the problem is that I can't find where are saved the pseudopotentials files, I only find such files for the tests, then I don't know if there are others files and I don't know what does means that (in the abinis help) * pspcod=1 : Troullier-Martins pseudopotentials, generated by D...

hello!!! In the Abinis Help I didn't understood how can I include the pseudopotentials
in the .files file and I want to know if it is obligatory to include pseudopotentials
in the calculations or there are option for calculate without pp.
thanks

thanks david!!!

Hi. I'm a new user of abinit. I want to do a calculation in unit cells of
more than 150 atoms. then I want to know if there are an alternative way
to put the typat or I have to put one by one.
thanks very much