ABINIT Discussion Forums

Hello, In that post for GS of bulk copper, I raised 2 questions : 1- pertinence of data in my input file and consequences on calculations, 2- meaning of Etotal I consider that Josef W. Zwanziger did really help me on 1; with the correct cell, I re computed energies, WFs, bands, ... Nevertheless It r...

Thank you Joe, 1) trivial error : today I have progressed... Don't remember why I have put 11.78. There were first trials long ago. The correct anwer is acell 6.84 (6.84 Bohr = 3.6/0.529) and rprim = 0.5 M where M is the matrix of primitive cell I have already written. Also I must not include any co...

Hello, An abinit script about one Cu cell gives me invariably Etotal near -194 Ha. After some researches it appears that Etotal is roughly -60Ha. I have modified powercutdg, ecut, Psp, nband, occopt, tsmear, kptrlat etc ... and SCF does function (correct convergence) Excepting an eventual core contr...

Dear Yann,

I appreciate V-sim alone. I suppose that the link abinit/v-sim is a kind of translator. Not to say that it is trivial.
I used v-sim alone to represent the cells, etc... and it is a nice soft and a great effort from developper,

Thanks for your reply,

Best Regards
Jean-Luc

OK !!!
I am really ashamed. I had a serial version of Debian Jessie somewhere...
After typing
jlb@pc-sera48:/opt/abinit-8.0.8/bin$ ./abinit --version
8.0.8
jlb@pc-sera48:/opt/abinit-8.0.8/bin$

You can close the ticket
Have a good day

Hello Jbeuken, Thanks and Sorry, I am confused, I forgot to make install. After it I find -name atime 1, and chown to myself jlb@pc-sera48:/opt/abinit-8.0.8/bin$ ls -l total 167032 -rwxr-xr-x 1 jlb jlb 66865856 févr. 14 16:26 abinit -rwxr-xr-x 1 jlb jlb 4335488 févr. 14 16:26 aim etc... and after : ...

Hello, I have compiled parallel version of abinit on a pentium, dowloading 8.0.8b package. When I type : abinit --version I meet that message :jlb@pc-sera48:~$ cd bin jlb@pc-sera48:~/bin$ abinit --version 7.8.2 jlb@pc-sera48:~/bin$ executable is from today -rwxr-xr-x 1 jlb jlb 68875384 janv. 9 14:48...

Hello, I tried to link v_sim to abinit. In fact, with the version 8.0.8 of abinit, the files transformed from ab6 to ab7 in dir ~/bindings. In that dir, README tell us to modify FC_MOD_NAME. I just found FC_MOD, and it is not at all the same syntax. V_sim appears to compile correctly, but abinit doe...