Search found 11 matches

by kazem.manzoor
Tue Dec 30, 2014 1:48 pm
Forum: Link to other codes
Topic: phosphorus with Tb-mbj+correlation potential of PW91
Replies: 0
Views: 2533

phosphorus with Tb-mbj+correlation potential of PW91

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...
by kazem.manzoor
Fri Nov 21, 2014 9:57 am
Forum: Ground state
Topic: black phosphorus input file
Replies: 3
Views: 4401

Re: black phosphorus input file

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...
by kazem.manzoor
Thu Nov 20, 2014 5:20 pm
Forum: Ground state
Topic: black phosphorus input file
Replies: 3
Views: 4401

black phosphorus input file

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...
by kazem.manzoor
Fri Aug 01, 2014 4:25 pm
Forum: Python interfacing : Abipy ecosystem
Topic: Error (RetVal = 255)
Replies: 1
Views: 8757

Re: Error (RetVal = 255)

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!
by kazem.manzoor
Thu Jun 26, 2014 2:53 am
Forum: Python interfacing : Abipy ecosystem
Topic: how to use gui?
Replies: 3
Views: 11247

Re: how to use gui?

Thank you very much!
by kazem.manzoor
Sun Jun 15, 2014 3:07 pm
Forum: Python interfacing : Abipy ecosystem
Topic: how to use gui?
Replies: 3
Views: 11247

how to use gui?

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
by kazem.manzoor
Wed Mar 26, 2014 3:59 am
Forum: Ground state
Topic: Band Structure of Graphene
Replies: 4
Views: 7514

Re: Band Structure of Graphene

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...
by kazem.manzoor
Wed Mar 26, 2014 3:31 am
Forum: Ground state
Topic: Band Structure of Graphene
Replies: 4
Views: 7514

Re: Band Structure of Graphene

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...
by kazem.manzoor
Tue Mar 11, 2014 1:00 pm
Forum: Ground state
Topic: Band Structure plot
Replies: 10
Views: 7993

Re: Band Structure plot

ok
thanks
by kazem.manzoor
Sun Mar 09, 2014 10:52 pm
Forum: Ground state
Topic: Band Structure plot
Replies: 10
Views: 7993

Re: Band Structure plot

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...