ABINIT Discussion Forums

Dear all, I tried to restart my code from a previous run. I changed (input_xo_WFK) to (input_xi_WFK), then I added (restartxf 1) and (irdwfk 1) to the input file as shown below . However, I found the following problems: 1-the code started from the first iteration instead of restarting from the last ...

Dear All,

Please, can you help me to know how to restart my calculation from a previous run , in case of performing geometry optimization using PAW ?

Thank you in advance,
Ahmed,

Dear Abinit users, I'm trying to find the DOS for WO3 crystal doped with nitrogen, I'm trying also to consider the spin effect as a result of nitrogen doping. but I 'm finding an error during the running, which is indicated in the log file attached. I think the problem may be in one of the spin para...

Dear all,

I strongly need to calculate the effective mass for holes and electrons. Is it possible to do so using ABINIT.

your help will be greatly appreciated.

After building abinit using --with-dft-flavour="...." it worked with atompaw...

Thank you very much,

No, I didn't use the line --with-dft-flavor I will try to configure it again, and let you know the result.

Thank you for your help.
Ahmed,

Dear Dr. JZwanzig, I think you are right; the package was not correctly installed ; However, after trying to reinstall it I received the following error: ahmed@ubuntu:~/Desktop/tmp/fallbacks/sources/atompaw-3.0.1.9$ make make all-recursive make[1]: Entering directory `/home/ahmed/Desktop/tmp/fallbac...

Dear all,

I'm a newbie at Abinit and when I try to run "atompaw <inputfile" I recieve " atompaw : command not found " . I tried to reinstall the atompaw package but the problem still exists. I also attached the config.log file as it may help in fixing the problem.