I did not add RLOs at all.
For sure not for light elements like O and F.
This option is in particular for semicore p states of heavy elements,
but maybe for Bi-p it is ok.
In any case, if case.inso, in1, in2, in0 are identical for mbj-lda and
mbj-pbe, the results must be identical.
Am 17.05.2024 um 22:24 schrieb Yakup Boran:
Thank you for your valuable answer.
Yes, Emax is the same for mbj_lda_so and mbj_pbe_so.
I checked your results and I am doing something wrong with the SO
calculation.
I've shared below the operation file for SO calculation. I would
appreciate it if you can tell me where I am doing wrong.
The Best
--------------------------------------------------------
hsn@hsn-Veriton-X4630G:~/WIEN2k/yakup/BiOF/so/mbj/nsp-gga-mbj-0-2/nsp$
save_lapw -d uc
hsn@hsn-Veriton-X4630G:~/WIEN2k/yakup/BiOF/so/mbj/nsp-gga-mbj-0-2/nsp$
init_so_lapw
The file nsp.in2c has been generated automatically
---->Please select the direction of the moment ( h k l )
(For R-lattice in R coordinates)(default 0 0 1):
atom 1 is Bi
atom 2 is O
atom 3 is F
Select atom-numbers (1,2,3) or "ranges of atoms" (1-3,9-12) (without
blanks)
for which you would NOT like to add SO interaction
(default none, just press "enter" ):
For large spin orbit effects it might be necessary to include many more
eigenstates from lapw1 by increasing EMAX in case.in1(c) - in case of
MPI-parallel calculations with ELPA nband has to be increased instead.
---->Please enter EMAX(default 5.0 Ryd):
The radial basis set for heavy atoms with p-semicore states is very
limited. One can improve this by adding RLOs. Note: you MUST NOT add
RLOs for atoms like oxygen,.... therefore the default is set to NONE
---->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : c
p-Energy parameters for Bi atom is :
1 0.30 0.0000 CONT 1
Would you like to add RLO? (Y/n)Y
p-Energy parameters for O atom is :
1 0.30 0.0000 CONT 1
Would you like to add RLO? (Y/n)n
p-Energy parameters for F atom is :
1 0.30 0.0000 CONT 1
Would you like to add RLO? (Y/n)n
Check the generated nsp.inso file (RLOs,...)
Check the generated nsp.in1 file (Emax and nband (if ELPA is used)
at the bottom of the file)
In spinpolarized case SO may reduce symmetry.
The program symmetso detects the proper symmetry and creates new struct and
input files. (Note, equivalent atoms could become inequivalent in some
cases).
Do you have a spinpolarized case (and want to run symmetso) ? (y/N)N
Spinorbit is now ready to run.
hsn@hsn-Veriton-X4630G:~/WIEN2k/yakup/BiOF/so/mbj/nsp-gga-mbj-0-2/nsp$
run_lapw -i 200 -so -ec 0.00001 -cc 0.00001 -NI
On Fri, May 17, 2024 at 9:29 PM Peter Blaha <peter.bl...@tuwien.ac.at
<mailto:peter.bl...@tuwien.ac.at>> wrote:
Using your struct file I tested the gaps. The results are exactly as
expected:
psi11:/psi11/pblaha/test> grepline :gap '*scf' 1
in 6 files:
lda.scf::GAP (global) : 0.243291 Ry = 3.310 eV (accurate
value if
proper k-mesh)
pbe.scf::GAP (global) : 0.257682 Ry = 3.506 eV (accurate
value if
proper k-mesh)
mbj_lda.scf::GAP (global) : 0.368924 Ry = 5.019 eV (accurate
value if proper k-mesh)
mbj_lda_so.scf::GAP (this spin): 0.336905 Ry = 4.584 eV (accurate
value if proper k-mesh)
mbj_pbe.scf::GAP (global) : 0.368926 Ry = 5.020 eV (accurate
value if proper k-mesh)
mbj_pbe_so.scf::GAP (this spin): 0.336901 Ry = 4.584 eV (accurate
value if proper k-mesh)
The lda gap is smallest, PBE a bit larger, and both mbj after lda or
mbj
after pbe give the same large gap.
Including SO yields of course also identical gaps, which are by about
0.5 eV reduced.
PS These calculations are just ewith -prec 1
PPS: make a diff of your in1 files of mbj_lda_so and mbj_pbe_so. Is
Emax
the same ?
Am 17.05.2024 um 14:14 schrieb Yakup Boran:
> Dear Dr. Blaha,
>
> First of all, thank you for your time.
>
> DIS of all calculations are below.
>
> I checked the calculations again and everything seems correct to
me (of
> course, there might be something I am missing).
>
> I also share the struct file below for more detailed information. I
> would appreciate it if you could take a look at it when you have
a chance.
>
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at <mailto:peter.bl...@tuwien.ac.at>
WIEN2k: http://www.wien2k.at <http://www.wien2k.at>
WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>
-------------------------------------------------------------------------
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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