ABINIT Discussion Forums

Dear User I am new with abinit and i want to do some dft+u calculation for molecule.i see the tbase1_1.in for H2 molecule. would you please guide me in molecules calculation we have to just define big acell? is it correct to define xangst for cartesian cordinates in angstrom length? this is my input...

Dear jzwanzig,
thanks for your atteention. i found xreds are fractional coordinates. i wana to know in Bilbao Crystallographic Server site - wyckoff positions are xred or fractional coordinate too?.would you please guide me to know can i use this wyckoff positions in this site as xred?
Best regards.

Dear all,
i am confused with xred and wyckoff position.i have studied xred from input variables but i can not understand it.
would you please help me to understand them?
Best regards.

Dear all, i have done band structure of ag2te with spin-orbit coupling.when i plot band structure with Abinitbandstructuremaker i have a strange behavior in bottom part. i have sent my band plot. would you please explain for how to solve this problem? Best regards this is my input file: ndtset 2 kpt...

Dear all,
i need to know about band weight in abinit.
would you please guide me about band weight in abinit?
Best regards.

Dear all,
i wana to know can i plot band weight by abinit?
Best regards.

Dear all, i need LDA and GGA pseudopotentials to my calculation.they are not in Psps_For_tests and when i wana to get them from abinit site i have problem: Unable to load page Problem occurred while loading the URL m The specified location is not mounted would you please guide me how to get this pse...

Dear robsimps, i have calculated band structure of Bi2Te3.it is different from other papers,one of my problems is i don't have numbers on the axis of energy(eV) as i see this segments in your band plot.would you please tell me why i don't have this segments in energy axis in my plot? Best regards. M...

Dear Maxim, thanks for your help,yesterday i saw in my out file Fermi (or HOMO) energy (hartree) = 0.19279 Average Vxc (hartree)= -0.3953.and i think my all band energy have shift.and i think it can make line of energy fermi in my band plot to be in incorrect place.would you please guide me about th...

Dear all and ljludwig, i have calculated band structure of Bi2Te3.i found the energy of all bands shifted up 5.2 ev becasue i have Fermi (or HOMO) energy (hartree) = 0.19279 Average Vxc (hartree)= -0.39535 in my out file.would you please told me how can i solve this energy shift? Best regards. Mina.

Dear ljludwig,
i set nspden=1 in my input file and increased ngkpt as you said. i have band structure like this(i have attached my plot). it is better than my provious plot but would you please guide me why i have few band under fermi energy?
Best regards.
Mina.

Dear liladwig,
Thanks a lot for your help.my plot is different from plot in articles.i have used those things that you said and i will send my results when my job will be run.
Best regards.
Mina

Dear ljludwig,
Thank you for your attention to my question,i do not have any error massage in log file.my jub would be run without any error but when i plot band structure i get incorrect picture.
Best regards.
Mina.

Dear all users, i have installed abinit-7.0.5 on my pc.i did band structure calculation but when i use AbinitBandStructureMaker.py to plot band structure i can not creat *agr file. i have this error: AbinitBandStructureMaker.py version 1.2 ========================================= Traceback (most re...

Dear Alain,
Thanks for your help,abinit installed on my pc.
Best regards.
Mina

Dear pouillon,
Thankyou for your help.i have attached that file for you.
Best regards.
Mina.

Hello, Dear all users i wana to install abinit7.0.5 on my linux debian.i could get it and did command ./configure it was complete but when i use command make i have an error: checking for Fortran flag to compile .f90 files... unknown configure: error: Fortran could not compile .f90 files make[3]: **...

Dear all users,
I wana to install abinit7.0.5 on my pc,but i can not download it from abinit site.when i download (abinit for all platform (59MB)) i see:The requested URL /abinit-7.0.5.tar.gz was not found on this server.
would you please guide me where i can download it?
Best regards.
Mina.

Dear all users, i have to calculate band structure with spin orbit coupling.i have studied tutorials and posted before for forums but i have not get any answer about this calculation. i use this input file to calculate band structure but when my job would be run and i plot it with abinitBandstructur...

Dear user,
i wanted to know if i could run that command.how can i see my structure ?with which command?
Best regards.

Hi, i wana to use AbinitStructureViewer.py to see my structure.but when i use this command: python AbinitStructureViewer.py myfile.out i have this error: File "AbinitStructureViewer.py", line 349 for k in range(len(ctrl.filedata)) ^ IndentationError: unindent does not match any outer inden...

Hi, i wana to calculate band structure with spin orbit coupling.i can not do correct calculation beacase my figure of band structure is incorrect. i need some information about this questions:1-band structure with spin orbit i need 3 dataset (in first scf calculation.2-band structure-3 band structur...

Dear bahaar, i used your guide and i used this input file to calculate band structure with spin -orbit coupling but when i plot my band structure it is not correct. would you please look at my input file and help me which part is incorrect? input file: ndtset 3 kptopt1 1 nshiftk1 1 shiftk1 0.5 0.5 0...

Dear Suvas,
Thanks a lot for your help,i could plot band structure.
Best regards.
Mina.

Dear ilukacevic, Thank you for your help, i used your suggestions but now when i run: python AbinitBandStructureMaker.py myfile.out i have another error: File "AbinitBandStructureMaker.py", line 16, in <module> from Numeric import * ImportError: No module named Numeric i have python and py...