hello every body,
I am new with vasp and I'm trying to caclulate the band structure of GaN in wurtzite structure using HSE06 hybrid functional:
I do the PBE calculation to get the wavefunctions for HSE, It works well, BUT when I try to calculate with HSE, I have a segmentation fault
these are my INCAR, POSCAR et KPOINTS files:
System = wz GaN
ISMEAR = 0
SIGMA = 0.1
GGA = PE
ISTART = 1
LWAVE = .TRUE.
ENCUT = 500
##HSE
LHFCALC = .TRUE.
HFSCREEN = 0.3
AEXX = 0.25
ALGO = D
TIME = 0.4
LDIAG = .TRUE.
PRECFOCK = L
KPOINTS file:
Kpoints
0
Gamma
8 8 6
0 0 0
POSCAR:
system GaN
3.215 3.215 5.240
0.866 0.5 0.0
-0.866 0.5 0.0
0.0 0.0 1.0
2 2
direct
0.333333 0.666666 0.0
0.666666 0.333333 0.5
0.333333 0.666666 0.375
0.666666 0.333333 0.875
The vasp version that I have is vasp 5.2.11
thank you for your help !
HSE06 with wurtzite structure
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HSE06 with wurtzite structure
Last edited by haj on Wed May 22, 2013 2:45 pm, edited 1 time in total.
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HSE06 with wurtzite structure
Have you checked "segmentation faults" issues?
E.g. proper setting in .bashrc file?
E.g. proper setting in .bashrc file?
Last edited by admin on Thu May 23, 2013 10:39 am, edited 1 time in total.
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HSE06 with wurtzite structure
In fact I work with the laboratory machine and I don't have access to this file. I wil talk to my supervisor ... I wish that will be the problem
Thank you for help ...
Thank you for help ...
Last edited by haj on Thu May 23, 2013 5:31 pm, edited 1 time in total.