Dear Prof. Dr. Blaha
I checked gap with TETRA,
There is a small gap of about 0.03 eV below the Fermi energy level,
Sincerely
Hülya Gürçay
Hülya Gürçay , 21 Haz 2023 Çar, 11:48 tarihinde
şunu yazdı:
> Dear Prof. Dr. Peter Blaha,
>
> in case.scf file;
>
> :GAP (global)
0.986489 0.
:BAN00025: 250.9448191.002780 0.
:BAN00026: 260.9705381.031454 0.
Energy to separate low and high energystates:0.32044
Thanks in advance
Hülya Gürçay
Peter Blaha , 21 Haz 2023 Çar, 11:12 tarihinde
şunu yazdı:
> Hard to say w
Dear WIEN2k users,
I made optimisation for MnVZrP , i found the equilibrium lattice parameter
6.07 A,
I used this lattice parameter in SCF calculation,
I copied this SCF file to a new folder and plotted Band and DOS graphs
through the interface.
In the band graph, there is a gap in the spin down
t; Sometimes it helps to:
>>
>> i) change the mixing factor in case.inm_tau ( even larger when
>> convergence is slow but smooth, smaller when oszillating !)
>>
>> ii) change for a couple of iterations (maybe 20) to PRATT in case.inm,
>> then continue again with MSR1
&g
Dear Prof. Dr. Blaha and WIEN2k users,
I've been using Wien2k since 4 months. I am a physics master's student,
calculating the magnetic and thermoelectric properties of quaternary
Heusler compounds. I have a question,
Energy and charge converged with PBEsol but not with PBEsol-mbj potential .
Dear Peter Blaha and Laurence Marks,
Thank you both for your help and guidance.
Best regards,
Hülya Gürçay
Peter Blaha , 27 Ara 2022 Sal, 17:38 tarihinde
şunu yazdı:
> Just one additional note:
> The convergence criteria depend a bit on two things:
>
> 1) What accuracy
first question; Should I write runsp_lapw *-cc 0.0001 -ec 0.1* in
optimize.job file?
My second question; In scf calculations should I choose both -ec and -cc?
My third question; Should I use the same -ec -cc values in the optimization
and scf calculations?
Thanks in advance
Best regards,
Hülya
7 matches
Mail list logo