ABINIT Discussion Forums

Thank you for the response Sir, The following is the error i get during configuration on the Cluster : checking whether to enable the LINALG fallback... no checking whether to enable the FOX fallback... no checking whether to enable the NETCDF fallback... yes checking for a source tarball of NETCDF....

Respected Abinit Developers and Users, When i tried to download the abinit package,i finish downloading the incomplete package only everytime.This is happening from the last 2-3 months. As we know that abinit-6.12.1 version is 56MB,unfortunately i always get only 55.8MB. When i configure it i end up...

Dear All, I need your advise regarding plotting the Band Structure in ABINIT. I have made the .dbs file using AbinitBandStructureMaker.py script file.Next, for viewing it i used the gnuplot method but unfortunately since because the .dbs file is not properly read by gnuplot software i didn't get the...

Hello Sir, Thank you very much for your response now i can understand why there are not many changes in my xred after relaxation too.Many thanks. The answers to your questions are: 1)i choose these set of atomic positions because i required to generate a rocksalt fcc cubic structure.but got the foll...

Respected Sir I want to perform an atomic position relaxation.so, for this i have first done ionmov 2 and optcell 0,second ionmov 2 and optcell 2 (using the atomic positions from step 1). Sir,Please kindly guide me what are those atomic positions from the output file of step 1 which i must use in th...

Hello Sir,

i wanted to thank you for taking the time to reply to my problem in such a prompt manner.
Thank you so much for the help and advice you have shared with me in the past.
I got my last question's answer too through your last post.

BEST REGARDS
M.Mukul

Hello Sir Thanks a lot for this response.I am correcting my input file as per your guidance. Sir you have attached a image file of crystal structure so formed. 1) Please tell me what does the gap between two purple coloured atoms show since the vacancy position is shown through the highlighted atom....

Hello jolafc, Thank you very much once again for your kind consideration.First of all i would like to tell you that i want to make a 2*2*2 supercell consisting of total 64 atoms having vacancies positions.The input file is attached for reference. Secondly,the 3 pseudo potential files which i have be...

Hello Everyone, Please guide me regarding following --- 1) the error i.e. ingeobld : ERROR -- The number of atoms to be read (natrd) must be equal to the total number of atoms (natom), plus the number of vacancies (vacnum), minus the number of atoms added by the repetition of objects. This is not th...

Hello jolafc, First of all thank you very much for your response.It has really helped to understand these basic input variables which i found difficult initially. I have tried to make my input file. would you please guide me how can we introduce vacancy with the mentioned input variable because i go...

Hello everyone I want to make an input file to find out the total energy of a cubic fcc crystal structure x2y2z5 consisting of total 27 atoms with 3 vacancies.Please guide me: ! . what is the required command to generate supercell? 2. What is the method to generate the atomic positions for the cryst...

[quote="pouillon"]To run Abinit without arguments, you just need to type: /path/to/abinit where "/path/to" should be replaced by the actual directory the "abinit" executable resides in. Respected Sir, First of all thank you very much for your kind consideration and cons...

For the meaning of these lines, just run Abinit without any argument. It will ask you some questions. The lines in the t1x.files are the answers to these questions, in the same order. They are stored in the t1x.files file, so that you don't have to type them each time you run Abinit. Respected Sir,...

jzwanzig wrote:Use an editor and change these lines so they list the actual input and output file names you wish to use.

Thanks a lot Sir for replying.
i have taken your suggestion into consideration.

With Best Regards,
M.Mukul

hello everyone, I will be really grateful if anyone help me regarding this error.i am new to the abinit software.I have installed abinit-6.6.2.I am doing lesson 1 as available on the abinit website"The H2 molecule, without convergence studies". When i type "abinit < t1x.files >& l...

hello everybody,
I will be grateful if you please kindly tell me how can i modify the first and second lines of t1x.files file, so that they read:
t11.in
t11.out
i am not understanding the meaning of the above lines.
Please help!!

hello everyone, I will be really grateful if anyone help me regarding this error.i am new to the abinit software.I have installed abinit-6.6.2.I am doing lesson 1 as available on the abinit website"The H2 molecule, without convergence studies". When i type "abinit < t1x.files >& l...