ABINIT Discussion Forums

Dear all, I have tried both in the rutile GW gap following the tutorial and found little difference between the results. However, it seems to me, the single precision GW calculation is much faster. I am wondering what the downside it might be by using single precision. Is it possible when denser k-m...

Dear Thanusit, Thank you very much for the information. yes, we are using kssform=3, and we have found out that if nband is set high, we can avoid this problem. However, your information lift a the heavy stone from our hearts, since we know what we are doing is correct. Do you mind send me your emai...

Dear all,

It seems that the nbandkss variable is not working, since we have tried different scenarios like putting it =-1/positive number, but the nband was used instead. Could anyone shed light on this? Thanks in advance.

Regards,
Rundong

Dear all, When we followed the instructions of GW lesson1 studying rutile and wurtzite ZnO, everything seemed fine. The problem is with nband number convergence (section 5 and 7): the results do not (energy) change with the band number variation, which happen to both cases. However, all other conver...

Hi Alain,

This is the 2nd time you have saved my life! It works after wget installed. You got the surprise: wget is not installed by default on fedora, like patch.
Again, thank you so much!

Best regards,
Rundong

Dear all, I have come accros the the problem of not being able to download default plug-ins during the the configuration for a intel-i7 980 6 core machine, while this issue did not arise on ubuntu 10.04 or opensuse 11.2 systems for old intel-i7 machines. Any insight will be greatly appreciated in ad...

Dear Prof. Zwanziger,

Thank you again for the detailed explanation and all the helps.
I will set the RF calculation following your expertise's opinion and keep you posted.

Best regards,
Rundong

Dear all, Usually, there is no need to setup nband parameter, however, in rf calculation we are required to specify the nband number. here is the question: How does DFT decide the nband? For example, for MgO cell and Si fcc cell, the nband is the 5 and 4 bands, respectively, which is understandable;...

Thanks again, Alain.
I have setup openmpi stuff on my computer, but your suggestions is very inspirational.

Best regards,
Rundong

Hi, Alain,

Thank you very much for the timely help. It solved my problem. Now I have mkl serial version. I guess if I need mpi version I should install intel mpi.
As you suggested, I also used aggressive approach.

Best regards,
Rundong

Dear all, I encountered the problem of configuring MKL. Could some experts help me with it? Even after reading Joe and Alain's posts, I have no idea how to configure with -O3 xHOST -ip. Is it set in FCFLAGS? The following is my configuration: rundong@rundong-home:~/Downloads/abinit-6.4.1/build$ ../c...

Prof Zwanziger, Thank you very much for the insight. You saved my life! Although I did notice that the oxygen paw was usable, I got a lot of warnings. And yes I downloaded the the code on how to generate paw for ABINIT; however, I am not confident that I can produce as good paws as you did. I have u...

Hi, there, The other day I was optimizing O2 molecule with paw and the log file returned error message, since the 2 O atoms overlap was bigger than allowed. To my understanding, this issue should alway pops up, because for covalent molecules, the bond lengths will be always so small, resulting in bi...

Hi there,
My installation had been solved long time ago and I should have posted the news. Sorry for my late posting. I just followed the instructions and everything works smoothly.

thanks a lot. it helps

Hi, there, I am a newcomer to the abinit world. In the latest Ubuntu, I tried to install abinit-6.0.4. Everything seemed OK until something like this popped up: make[3]: Entering directory `/home/rundong/abinit-6.0.4/plugins/bigdft' gzip -cd /home/rundong/.abinit/tarballs/bigdft-1.2.0.2.tar.gz | tar...