subject:"\[Wien\] Spin\-orbit coupling effect on band gap energy with LDA and GGA\-PBE"

Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

2024-05-18 Thread Peter Blaha

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. CONT 1

Would you like to add RLO? (Y/n)Y
p-Energy parameters for O atom is :
  1    0.30     0. CONT 1

Would you like to add RLO? (Y/n)n
p-Energy parameters for F atom is :
  1    0.30     0. 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 0.1 -cc 0.1 -NI

On Fri, May 17, 2024 at 9:29 PM Peter Blaha > 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    
WIEN2k: http://www.wien2k.at 

WWW: http://www.imc.tuwien.ac.at 
-

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone:

Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

2024-05-17 Thread Peter Blaha

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.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
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Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

2024-05-16 Thread Peter Blaha

As I said before:
The first question is:  why is LDA+mBJ and PBE#mBJ not identical ??
What is :DIS of all your calculations ?
My guess is that they are not converged (just 40 default iterations, 
just default convergence ?)

We do not know enough about your compound (except that it contains Bi), 
but this does not happen in 99.9 % of all cases.

The behavior with SO is a second step, but unless the first one is 
solved, I would not even discuss the SO behavior.
Also your comment about EMAX=6 (which is a very small increase for a 
convergence test) indicates to me, that the previous calculations have 
not been converged.

Am 16.05.2024 um 21:59 schrieb Yakup Boran:

Dear Dr. Blaha,

1. Case: I get 4.85 eV for LDA and then MBJ without SO (4.77 eV with SO)

2. Case: I get 4.74 eV for PBE and then MBJ without SO (4.79 eV with SO)

In the 1. case band gap decreases with SO, but in the 2. case band gap 
increases.

I use Emax=5 eV for both calculations.

As far as I know, for SO calculation Emax should be chosen carefully. I 
did another calculation with Emax = 6eV.

This time, in both cases, the band gap increases with SO.

In literature, band gap decrease is expected with SO, but I get band gap 
increase in my calculations.

My question is  if there is something else should I check. Or how one 
can explain the band gap increase?

Best regards.

On Sat, May 11, 2024 at 7:14 PM Peter Blaha > wrote:

__

Do you get identical gaps for:

LDA and then MBJ  (no SO)

PBE and then MBJ  (no SO)   ???

If you did everything right, there is no reason why adding SO at the
end should give a different result.

Probably some other mistake ... ?

Am 11.05.2024 um 17:32 schrieb Yakup Boran:

Dear Dr Blaha,

I think I did not write clear enough.

The calculation was done by following:

1. I did regular scf calculation with LDA
2. I added mBJ on it.
3. Then I added SOC.

I repeated the same calculation with PBE.

Thank you

11 May 2024 Cmt, saat 17:08 tarihinde Peter Blaha
mailto:peter.bl...@tuwien.ac.at>> şunu
yazdı:

No.

These 2 calculations should be exactly the same.

What matters is only:    XC_MBJ

Everything in parenthesis is only a comment to give you a few
common options.

Am 11.05.2024 um 16:00 schrieb Yakup Boran:

Dear Dr Blaha,

Thank you for your response.

———
case.in0 for LDA is

TOT XC_MBJ ( (XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)

 R2V IFFT (R2V)

 30 30 48 2.00 1 NCON 9 # min IFFT-parameters, enhancement
factor, iprint, NCON n

——-
Case.in0 for PBE

TOT XC_MBJ ( (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
R2V IFFT (R2V)

30 30 48 2.00 1 NCON 9 # min IFFT-parameters, enhancement
factor, iprint, NCON n

———-

Best regards

11 May 2024 Cmt, saat 16:03 tarihinde Peter Blaha
mailto:peter.bl...@tuwien.ac.at>>
şunu yazdı:

I'm not quite sure I understand what you did.

You are always using   mBJ  (for VX), but how do you mix
in LDA or PBE ?

By default we use LDA for VC, (and anything for EX and
EC, since this is
not important).

Usually, the choice of VC has only a small effect (as
compared to VX).

Please show the 2 lines in case.in0

Am 10.05.2024 um 15:56 schrieb Yakup Boran:
> Dear Wien2K users,
> I am running a calculation for a Bi-containing compound
with a
> tetragonal structure type. I used LDA with mBJ, and
then, due to the
> heavy Bi atom, I did the SOC calculation. The
calculated band gap
> energy with SOC is smaller than without SOC. I checked
the literature,
> and the band gap decrease is common for SOC
calculation. However, if I
> use PBE-GGA with mBJ (instead of LDA with mBJ), the
band gap energy
> with SOC is greater than without SOC, which is contrary
to the
> literature.
>
>  Is it possible that I get a band gap decrease with LDA
while I get a
> band gap increase with PBE-GGA when the SOC effect is
taken into
> consideration?
>
> Any response will be appreciated. 
>
> Best Regards
>
> Yakup Bran
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at

> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

2024-05-16 Thread Yakup Boran

Dear Dr. Blaha,

1. Case: I get 4.85 eV for LDA and then MBJ without SO (4.77 eV with SO)

2. Case: I get 4.74 eV for PBE and then MBJ without SO (4.79 eV with SO)

In the 1. case band gap decreases with SO, but in the 2. case band gap
increases.

I use Emax=5 eV for both calculations.

As far as I know, for SO calculation Emax should be chosen carefully. I did
another calculation with Emax = 6eV.

This time, in both cases, the band gap increases with SO.

In literature, band gap decrease is expected with SO, but I get band gap
increase in my calculations.

My question is  if there is something else should I check. Or how one can
explain the band gap increase?

Best regards.

On Sat, May 11, 2024 at 7:14 PM Peter Blaha 
wrote:

> Do you get identical gaps for:
>
> LDA and then MBJ  (no SO)
>
> PBE and then MBJ  (no SO)   ???
>
> If you did everything right, there is no reason why adding SO at the end
> should give a different result.
>
> Probably some other mistake ... ?
>
>
> Am 11.05.2024 um 17:32 schrieb Yakup Boran:
>
> Dear Dr Blaha,
>
> I think I did not write clear enough.
>
> The calculation was done by following:
>
> 1. I did regular scf calculation with LDA
> 2. I added mBJ on it.
> 3. Then I added SOC.
>
> I repeated the same calculation with PBE.
>
>
> Thank you
>
> 11 May 2024 Cmt, saat 17:08 tarihinde Peter Blaha <
> peter.bl...@tuwien.ac.at> şunu yazdı:
>
>> No.
>>
>> These 2 calculations should be exactly the same.
>>
>> What matters is only:XC_MBJ
>>
>> Everything in parenthesis is only a comment to give you a few common
>> options.
>>
>>
>> Am 11.05.2024 um 16:00 schrieb Yakup Boran:
>>
>> Dear Dr Blaha,
>>
>> Thank you for your response.
>>
>> ———
>> case.in0 for LDA is
>>
>> TOT XC_MBJ ( (XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
>>
>>  R2V IFFT (R2V)
>>
>>  30 30 48 2.00 1 NCON 9 # min IFFT-parameters, enhancement factor,
>> iprint, NCON n
>>
>> ——-
>> Case.in0 for PBE
>>
>> TOT XC_MBJ ( (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
>>
>> R2V IFFT (R2V)
>>
>> 30 30 48 2.00 1 NCON 9 # min IFFT-parameters, enhancement factor, iprint,
>> NCON n
>>
>> ———-
>>
>> Best regards
>>
>> 11 May 2024 Cmt, saat 16:03 tarihinde Peter Blaha <
>> peter.bl...@tuwien.ac.at> şunu yazdı:
>>
>>> I'm not quite sure I understand what you did.
>>>
>>> You are always using   mBJ  (for VX), but how do you mix in LDA or PBE ?
>>>
>>> By default we use LDA for VC, (and anything for EX and EC, since this is
>>> not important).
>>>
>>> Usually, the choice of VC has only a small effect (as compared to VX).
>>>
>>> Please show the 2 lines in case.in0
>>>
>>>
>>> Am 10.05.2024 um 15:56 schrieb Yakup Boran:
>>> > Dear Wien2K users,
>>> > I am running a calculation for a Bi-containing compound with a
>>> > tetragonal structure type. I used LDA with mBJ, and then, due to the
>>> > heavy Bi atom, I did the SOC calculation. The calculated band gap
>>> > energy with SOC is smaller than without SOC. I checked the literature,
>>> > and the band gap decrease is common for SOC calculation. However, if I
>>> > use PBE-GGA with mBJ (instead of LDA with mBJ), the band gap energy
>>> > with SOC is greater than without SOC, which is contrary to the
>>> > literature.
>>> >
>>> >  Is it possible that I get a band gap decrease with LDA while I get a
>>> > band gap increase with PBE-GGA when the SOC effect is taken into
>>> > consideration?
>>> >
>>> > Any response will be appreciated. 
>>> >
>>> > Best Regards
>>> >
>>> > Yakup Bran
>>> >
>>> > ___
>>> > Wien mailing list
>>> > Wien@zeus.theochem.tuwien.ac.at
>>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> > SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>> --
>>> ---
>>> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> Phone: +43-158801165300
>>> Email: peter.bl...@tuwien.ac.at
>>> WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
>>> -
>>>
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>
>> ___
>> Wien mailing 
>> listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>> --
>> ---
>> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-158801165300
>> Email: peter.bl...@tuwien.ac.at
>> WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at

Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

2024-05-11 Thread Peter Blaha


Do you get identical gaps for:

LDA and then MBJ  (no SO)

PBE and then MBJ  (no SO)   ???

If you did everything right, there is no reason why adding SO at the end 
should give a different result.


Probably some other mistake ... ?


Am 11.05.2024 um 17:32 schrieb Yakup Boran:

Dear Dr Blaha,

I think I did not write clear enough.

The calculation was done by following:

1. I did regular scf calculation with LDA
2. I added mBJ on it.
3. Then I added SOC.

I repeated the same calculation with PBE.


Thank you

11 May 2024 Cmt, saat 17:08 tarihinde Peter Blaha 
 şunu yazdı:


No.

These 2 calculations should be exactly the same.

What matters is only:    XC_MBJ

Everything in parenthesis is only a comment to give you a few
common options.


Am 11.05.2024 um 16:00 schrieb Yakup Boran:

Dear Dr Blaha,

Thank you for your response.

———
case.in0 for LDA is

TOT XC_MBJ ( (XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)

 R2V IFFT (R2V)

 30 30 48 2.00 1 NCON 9 # min IFFT-parameters, enhancement
factor, iprint, NCON n

——-
Case.in0 for PBE

TOT XC_MBJ ( (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
R2V IFFT (R2V)

30 30 48 2.00 1 NCON 9 # min IFFT-parameters, enhancement factor,
iprint, NCON n

———-

Best regards

11 May 2024 Cmt, saat 16:03 tarihinde Peter Blaha
 şunu yazdı:

I'm not quite sure I understand what you did.

You are always using   mBJ  (for VX), but how do you mix in
LDA or PBE ?

By default we use LDA for VC, (and anything for EX and EC,
since this is
not important).

Usually, the choice of VC has only a small effect (as
compared to VX).

Please show the 2 lines in case.in0


Am 10.05.2024 um 15:56 schrieb Yakup Boran:
> Dear Wien2K users,
> I am running a calculation for a Bi-containing compound with a
> tetragonal structure type. I used LDA with mBJ, and then,
due to the
> heavy Bi atom, I did the SOC calculation. The calculated
band gap
> energy with SOC is smaller than without SOC. I checked the
literature,
> and the band gap decrease is common for SOC calculation.
However, if I
> use PBE-GGA with mBJ (instead of LDA with mBJ), the band
gap energy
> with SOC is greater than without SOC, which is contrary to the
> literature.
>
>  Is it possible that I get a band gap decrease with LDA
while I get a
> band gap increase with PBE-GGA when the SOC effect is taken
into
> consideration?
>
> Any response will be appreciated. 
>
> Best Regards
>
> Yakup Bran
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
---

Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060
Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac.at     WIEN2k: http://www.wien2k.at

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-- 
---

Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at   
WWW:http://www.imc.tuwien.ac.at   WIEN2k:http://www.wien2k.at

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Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

2024-05-11 Thread Yakup Boran

Dear Dr Blaha,

I think I did not write clear enough.

The calculation was done by following:

1. I did regular scf calculation with LDA
2. I added mBJ on it.
3. Then I added SOC.

I repeated the same calculation with PBE.


Thank you

11 May 2024 Cmt, saat 17:08 tarihinde Peter Blaha 
şunu yazdı:

> No.
>
> These 2 calculations should be exactly the same.
>
> What matters is only:XC_MBJ
>
> Everything in parenthesis is only a comment to give you a few common
> options.
>
>
> Am 11.05.2024 um 16:00 schrieb Yakup Boran:
>
> Dear Dr Blaha,
>
> Thank you for your response.
>
> ———
> case.in0 for LDA is
>
> TOT XC_MBJ ( (XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
>
>  R2V IFFT (R2V)
>
>  30 30 48 2.00 1 NCON 9 # min IFFT-parameters, enhancement factor, iprint,
> NCON n
>
> ——-
> Case.in0 for PBE
>
> TOT XC_MBJ ( (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
>
> R2V IFFT (R2V)
>
> 30 30 48 2.00 1 NCON 9 # min IFFT-parameters, enhancement factor, iprint,
> NCON n
>
> ———-
>
> Best regards
>
> 11 May 2024 Cmt, saat 16:03 tarihinde Peter Blaha <
> peter.bl...@tuwien.ac.at> şunu yazdı:
>
>> I'm not quite sure I understand what you did.
>>
>> You are always using   mBJ  (for VX), but how do you mix in LDA or PBE ?
>>
>> By default we use LDA for VC, (and anything for EX and EC, since this is
>> not important).
>>
>> Usually, the choice of VC has only a small effect (as compared to VX).
>>
>> Please show the 2 lines in case.in0
>>
>>
>> Am 10.05.2024 um 15:56 schrieb Yakup Boran:
>> > Dear Wien2K users,
>> > I am running a calculation for a Bi-containing compound with a
>> > tetragonal structure type. I used LDA with mBJ, and then, due to the
>> > heavy Bi atom, I did the SOC calculation. The calculated band gap
>> > energy with SOC is smaller than without SOC. I checked the literature,
>> > and the band gap decrease is common for SOC calculation. However, if I
>> > use PBE-GGA with mBJ (instead of LDA with mBJ), the band gap energy
>> > with SOC is greater than without SOC, which is contrary to the
>> > literature.
>> >
>> >  Is it possible that I get a band gap decrease with LDA while I get a
>> > band gap increase with PBE-GGA when the SOC effect is taken into
>> > consideration?
>> >
>> > Any response will be appreciated. 
>> >
>> > Best Regards
>> >
>> > Yakup Bran
>> >
>> > ___
>> > Wien mailing list
>> > Wien@zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> > SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>> --
>> ---
>> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-158801165300
>> Email: peter.bl...@tuwien.ac.at
>> WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
>> -
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
> ___
> Wien mailing 
> listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> ---
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.bl...@tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
> -
>
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Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

2024-05-11 Thread Peter Blaha


No.

These 2 calculations should be exactly the same.

What matters is only:    XC_MBJ

Everything in parenthesis is only a comment to give you a few common 
options.



Am 11.05.2024 um 16:00 schrieb Yakup Boran:

Dear Dr Blaha,

Thank you for your response.

———
case.in0 for LDA is

TOT XC_MBJ ( (XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)

 R2V IFFT (R2V)

 30 30 48 2.00 1 NCON 9 # min IFFT-parameters, enhancement factor, 
iprint, NCON n


——-
Case.in0 for PBE

TOT XC_MBJ ( (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
R2V IFFT (R2V)

30 30 48 2.00 1 NCON 9 # min IFFT-parameters, enhancement factor, 
iprint, NCON n


———-

Best regards

11 May 2024 Cmt, saat 16:03 tarihinde Peter Blaha 
 şunu yazdı:


I'm not quite sure I understand what you did.

You are always using   mBJ  (for VX), but how do you mix in LDA or
PBE ?

By default we use LDA for VC, (and anything for EX and EC, since
this is
not important).

Usually, the choice of VC has only a small effect (as compared to VX).

Please show the 2 lines in case.in0


Am 10.05.2024 um 15:56 schrieb Yakup Boran:
> Dear Wien2K users,
> I am running a calculation for a Bi-containing compound with a
> tetragonal structure type. I used LDA with mBJ, and then, due to
the
> heavy Bi atom, I did the SOC calculation. The calculated band gap
> energy with SOC is smaller than without SOC. I checked the
literature,
> and the band gap decrease is common for SOC calculation.
However, if I
> use PBE-GGA with mBJ (instead of LDA with mBJ), the band gap energy
> with SOC is greater than without SOC, which is contrary to the
> literature.
>
>  Is it possible that I get a band gap decrease with LDA while I
get a
> band gap increase with PBE-GGA when the SOC effect is taken into
> consideration?
>
> Any response will be appreciated. 
>
> Best Regards
>
> Yakup Bran
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
---

Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac.at     WIEN2k: http://www.wien2k.at
-

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at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at   
WWW:http://www.imc.tuwien.ac.at   WIEN2k:http://www.wien2k.at

-
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Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

2024-05-11 Thread Yakup Boran

Dear Dr Blaha,

Thank you for your response.

———
case.in0 for LDA is

TOT XC_MBJ ( (XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)

 R2V IFFT (R2V)

 30 30 48 2.00 1 NCON 9 # min IFFT-parameters, enhancement factor, iprint,
NCON n

——-
Case.in0 for PBE

TOT XC_MBJ ( (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)

R2V IFFT (R2V)

30 30 48 2.00 1 NCON 9 # min IFFT-parameters, enhancement factor, iprint,
NCON n

———-

Best regards

11 May 2024 Cmt, saat 16:03 tarihinde Peter Blaha 
şunu yazdı:

> I'm not quite sure I understand what you did.
>
> You are always using   mBJ  (for VX), but how do you mix in LDA or PBE ?
>
> By default we use LDA for VC, (and anything for EX and EC, since this is
> not important).
>
> Usually, the choice of VC has only a small effect (as compared to VX).
>
> Please show the 2 lines in case.in0
>
>
> Am 10.05.2024 um 15:56 schrieb Yakup Boran:
> > Dear Wien2K users,
> > I am running a calculation for a Bi-containing compound with a
> > tetragonal structure type. I used LDA with mBJ, and then, due to the
> > heavy Bi atom, I did the SOC calculation. The calculated band gap
> > energy with SOC is smaller than without SOC. I checked the literature,
> > and the band gap decrease is common for SOC calculation. However, if I
> > use PBE-GGA with mBJ (instead of LDA with mBJ), the band gap energy
> > with SOC is greater than without SOC, which is contrary to the
> > literature.
> >
> >  Is it possible that I get a band gap decrease with LDA while I get a
> > band gap increase with PBE-GGA when the SOC effect is taken into
> > consideration?
> >
> > Any response will be appreciated. 
> >
> > Best Regards
> >
> > Yakup Bran
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> ---
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.bl...@tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
> -
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

2024-05-11 Thread Peter Blaha


I'm not quite sure I understand what you did.

You are always using   mBJ  (for VX), but how do you mix in LDA or PBE ?

By default we use LDA for VC, (and anything for EX and EC, since this is 
not important).


Usually, the choice of VC has only a small effect (as compared to VX).

Please show the 2 lines in case.in0


Am 10.05.2024 um 15:56 schrieb Yakup Boran:

Dear Wien2K users,
I am running a calculation for a Bi-containing compound with a 
tetragonal structure type. I used LDA with mBJ, and then, due to the 
heavy Bi atom, I did the SOC calculation. The calculated band gap 
energy with SOC is smaller than without SOC. I checked the literature, 
and the band gap decrease is common for SOC calculation. However, if I 
use PBE-GGA with mBJ (instead of LDA with mBJ), the band gap energy 
with SOC is greater than without SOC, which is contrary to the 
literature.


 Is it possible that I get a band gap decrease with LDA while I get a 
band gap increase with PBE-GGA when the SOC effect is taken into 
consideration?


Any response will be appreciated. 

Best Regards

Yakup Bran

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--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

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[Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

2024-05-10 Thread Yakup Boran

Dear Wien2K users,
I am running a calculation for a Bi-containing compound with a tetragonal
structure type. I used LDA with mBJ, and then, due to the heavy Bi atom, I
did the SOC calculation. The calculated band gap energy with SOC is smaller
than without SOC. I checked the literature, and the band gap decrease is
common for SOC calculation. However, if I use PBE-GGA with mBJ (instead of
LDA with mBJ), the band gap energy with SOC is greater than without SOC,
which is contrary to the literature.

 Is it possible that I get a band gap decrease with LDA while I get a band
gap increase with PBE-GGA when the SOC effect is taken into consideration?

Any response will be appreciated. 

Best Regards

Yakup Bran
___
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Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

[Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

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