ABINIT Discussion Forums

hi I am trying to generate a pseudo-potential for phosphorus with the Tran-Blaha-modified-Becke-Johnson in combination with the correlation potential of PW91 by APE package: ("mgga_x_tb09+gga_c_pbe"). when i want use this pseudo-potential in abinit i see in log: --- !WARNING message: | Not...

dear Igor Many thanks for your precious reply i change the input file and clean "tab" and add 1 to change negative number to positive but see this error: fillcell.F90:159:ERROR The number of atoms obtained from symmetries, 16 is greater than the input number of atoms, natom= 12 This is not...

Dear Abinit users and developer, I want generate input file for black phosphorus. i know the space group is 64 (cmca) and unit cell is 3.3117 10.158 4.243 angstrom and xyz atom is P -0.35255 1.06540 -0.00000 P -0.35255 6.30440 1.65680 P -4.02374 9.41260 -0.00000 P -4.02375 4.17360 1.65680 P -1.83559...

hi weitong
i see this error but when i see logfile i have error in log file.
after correct error can use gui without error!

Thank you very much!

Hi
i use abinit 7.6.4 and configure with:
enable_gui_build="yes"
but i don't know how to use!
can any one help me?
thanks
manzoor

hai I m now trying to plot the band structure and density of states of graphene. When I looked through the input file, I found the input variables 'acell' and 'rprim'.Can you help me to understand these input variables and how you have selected these for your input file. Regards Seba you can find y...

Hi Dear I'm new in abinit and use your input file for test. i use pseudopotential:abinit-7.6.2/tests/Psps_for_tests/6c.pspnc. is it correct? when run , see this error please help me: chkinp: Checking input parameters for consistency. chkinp: ERROR - Chksymbreak=1 . A potentially symmetry-breaking va...

ok
thanks

Hi! I never used the method you mention. I usually take the EIG file and format it using readband.py script. It formats EIG file so that one has band energies in columns. That way one can plot the band structure even using Office (Spreadsheet or Calc). I use Xmgrace for plotting. Best regards, Igor...

hi
see this post :
viewtopic.php?f=8&t=1368