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

[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

[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

[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

[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

[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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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

[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
>> -
>>
>> ___
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>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
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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

[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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--
---
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

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

[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

[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 SCF not converging

[Laurence Marks]

As Peter has already responded, TETRA is not appropriate for 2D structures.
You got away with it without SOC, as that exactly solves the eigenproblem
for RKMAX etc. However, SOC uses the finite set of lapw1 eigenvectors.
There will therefore be something similar to telegraph noise as which
eigenvectors are used changes with iterations. This leads to
ill-conditioning which is amplified by the use of TETRA which I suspect can
also introduce something similar to telegraph noise. The total conditioning
of a particular case is a product of the condition numbers of different
parts. As nband--> infinity the SOC calculation should be better
conditioned.

Small values of Beta and the total step are clear indicators that the
problem is ill-conditioned. I would guesstimate that values smaller than
0.5 are an indicator of ill-conditioning if they persist; an occasional
value is OK. Small GREED may also be an indicator of problems, particularly
near convergence. However, GREED is more complicated and can legitimately
be small far from the fixed-point solution.

Wikipedia seems to have a reasonable page,
https://en.wikipedia.org/wiki/Condition_number . I have never tried to
calculate these for different parts of Wien2k, my understanding is somewhat
empirical experience. Peter has more experience so has a better feel,
although I am not sure he has ever tried to actually calculate the numbers.
(A good project for someone.)

On Wed, Nov 27, 2019 at 9:54 AM Luigi Maduro - TNW 
wrote:

> I am using WIEN2k_19.1 and Using grep MULTISECANT *.scfm I get the
> following:
>
>
>
> * MULTISECANT MIXING VER9 RELEASE 10.4.0
>
>
>
> For the input of the SCF calculation with SOC the output of a SCF
> calculation without SOC was used (with TETRA). For the SCF calculation with
> SOC the following criteria were used: RKmax = 7.0, 21 k-points in IBZ,
> charge convergence of 0.001e and energy convergence of 0.0001 Ry. These are
> the same criteria as the original SCF calculation without SOC.
>
>
> If I understood correctly, then looking at the size GREED and Beta should
> be sufficient for determining if the calculation has converged, if so then
> how small is too small for these parameters?
>
>
>
>
>
> *From:* Laurence Marks [mailto:laurence.ma...@gmail.com]
> *Sent:* dinsdag 26 november 2019 18:19
> *To:* A Mailing list for WIEN2k users
> *Cc:* Luigi Maduro - TNW
> *Subject:* Re: [Wien] Spin-orbit coupling SCF not converging
>
>
>
> What version of Wien2k are you using, particularly the mixer (grep
> MULTISECANT *.scfm)?
>
>
>
> Your calculations are "starving to death". The step size is so small (both
> the GREED and Beta) that it is bouncing around on numerical noise. It may
> well have already converged to the limits of the noise/conditioning in your
> calculation, which is linked to RKMAX and the k-mesh and also (Peter's
> response) from TETRA. The iterative diagonalizations also introduce some
> noise.
>
>
>
> For the specific case I would remove the prior history (rm *.broyd*) and
> continue it.
>
>
>
> On Tue, Nov 26, 2019 at 11:01 AM Luigi Maduro - TNW 
> wrote:
>
> Hello Laurence,
>
>
>
> This is the result I get when using Check-mixing (this is with the
> thinnest slab model, and using SCALA with Emax = 10.0 Ry)
>
>
>
>
>
> :DIRQ :  |MSR1|= 1.472E-06 |PRATT|= 3.852E-03 ANGLE=  79.0 DEGREES
>
> :DIRT :  |MSR1|= 1.516E-06 |PRATT|= 4.100E-03 ANGLE=  79.2 DEGREES
>
> :MIX  :   MSE1   REGULARIZATION:  9.15E-04 GREED: 0.00200  Newton 1.00
> 0.0004
>
> :ENE  : ** TOTAL ENERGY IN Ry =   -58196.30065156
>
> :DIS  :  CHARGE DISTANCE   ( 0.0046033 for atom7 spin 1)
> 0.0009683
>
> :PLANE:  PW TOTAL  6.0026 DISTAN   3.20E-03  5.33E-02 %
>
> :CHARG:  CLM/ATOM 74.0417 DISTAN   5.58E-04  7.54E-04 %
>
> :RANK :  ACTIVE  14.44/16 =  90.26 % ; YY RANK  14.44/16 =  90.25 %
>
> :DIRM :  MEMORY 16/12 SCALE   1.000 RED  2.57 PRED  0.95 NEXT  0.95 BETA
> 0.05
>
> :DIRP :  |MSR1|= 1.024E-06 |PRATT|= 3.198E-03 ANGLE= 102.9 DEGREES
>
> :DIRQ :  |MSR1|= 4.046E-06 |PRATT|= 1.005E-02 ANGLE=  82.5 DEGREES
>
> :DIRT :  |MSR1|= 4.174E-06 |PRATT|= 1.054E-02 ANGLE=  84.0 DEGREES
>
> :MIX  :   MSE1   REGULARIZATION:  1.33E-03 GREED: 0.00500  Newton 1.00
> 0.0004
>
> :ENE  : ** TOTAL ENERGY IN Ry =   -58196.30346394
>
> :DIS  :  CHARGE DISTANCE   ( 0.0012891 for atom8 spin 1)
> 0.0002073
>
> :PLANE:  PW TOTAL  6.0026 DISTAN   1.51E-03  2.51E-02 %
>
> :CHARG:  CLM/ATOM 74.0417 DISTAN   2.13E-04  2.88E-04 %
>
> :RANK :  ACTIVE  15.31/16 =  95.68 % ; YY RANK  15.31/16 =  95.72 %
>
> :DIRM :  MEMORY 16/12 SCALE   1.000 RED  0.39 PRED  0.95 NEXT  0.95 BETA
> 0.05
&

Re: [Wien] Spin-orbit coupling SCF not converging

[Laurence Marks]

As general information, Beta is a scaling of the predicted step. Earlier
versions of the mixer used an algorithm based upon improvements for this,
in the more recent version (improved in the next one, 10.5) it is estimated
from the previous history. A value of 0.05 means that the mixer thinks that
the predicted step is very inaccurate.

The specific case (deleted for size limits on emails) was taking very small
steps (e.g. "Newton 1.00  0.0016") which are ~1E-3 of the a Pratt step,
which is already small as the calculation is closed to converged (:DIS <
1D-3). With a GREED of 0.002 this means that the unpredicted step is also
small, and both are ~1D-6 (:DIRT :  |MSR1|= 2.768E-06). Very small steps
are susceptible to numerical noise and ill-conditioning. All mixers employ
Simplex differentiation which is a form of numerical differentiation so
susceptible to such problems.

I have not analyzed in detail myself the conditioning/noise of SOC in
Wien2k. Peter's recommendations are almost certainly ones which improve the
conditioning.

-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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Re: [Wien] Spin-orbit coupling SCF not converging

[Laurence Marks]

What version of Wien2k are you using, particularly the mixer (grep
MULTISECANT *.scfm)?

Your calculations are "starving to death". The step size is so small (both
the GREED and Beta) that it is bouncing around on numerical noise. It may
well have already converged to the limits of the noise/conditioning in your
calculation, which is linked to RKMAX and the k-mesh and also (Peter's
response) from TETRA. The iterative diagonalizations also introduce some
noise.

For the specific case I would remove the prior history (rm *.broyd*) and
continue it.

On Tue, Nov 26, 2019 at 11:01 AM Luigi Maduro - TNW 
wrote:

> Hello Laurence,
>
>
>
> This is the result I get when using Check-mixing (this is with the
> thinnest slab model, and using SCALA with Emax = 10.0 Ry)
>
>
>
>
>
> :DIRQ :  |MSR1|= 1.472E-06 |PRATT|= 3.852E-03 ANGLE=  79.0 DEGREES
>
> :DIRT :  |MSR1|= 1.516E-06 |PRATT|= 4.100E-03 ANGLE=  79.2 DEGREES
>
> :MIX  :   MSE1   REGULARIZATION:  9.15E-04 GREED: 0.00200  Newton 1.00
> 0.0004
>
> :ENE  : ** TOTAL ENERGY IN Ry =   -58196.30065156
>
> :DIS  :  CHARGE DISTANCE   ( 0.0046033 for atom7 spin 1)
> 0.0009683
>
> :PLANE:  PW TOTAL  6.0026 DISTAN   3.20E-03  5.33E-02 %
>
> :CHARG:  CLM/ATOM 74.0417 DISTAN   5.58E-04  7.54E-04 %
>
> :RANK :  ACTIVE  14.44/16 =  90.26 % ; YY RANK  14.44/16 =  90.25 %
>
> :DIRM :  MEMORY 16/12 SCALE   1.000 RED  2.57 PRED  0.95 NEXT  0.95 BETA
> 0.05
>
> :DIRP :  |MSR1|= 1.024E-06 |PRATT|= 3.198E-03 ANGLE= 102.9 DEGREES
>
> :DIRQ :  |MSR1|= 4.046E-06 |PRATT|= 1.005E-02 ANGLE=  82.5 DEGREES
>
> :DIRT :  |MSR1|= 4.174E-06 |PRATT|= 1.054E-02 ANGLE=  84.0 DEGREES
>
> :MIX  :   MSE1   REGULARIZATION:  1.33E-03 GREED: 0.00500  Newton 1.00
> 0.0004
>
> :ENE  : ** TOTAL ENERGY IN Ry =   -58196.30346394
>
> :DIS  :  CHARGE DISTANCE   ( 0.0012891 for atom8 spin 1)
> 0.0002073
>
> :PLANE:  PW TOTAL  6.0026 DISTAN   1.51E-03  2.51E-02 %
>
> :CHARG:  CLM/ATOM 74.0417 DISTAN   2.13E-04  2.88E-04 %
>
> :RANK :  ACTIVE  15.31/16 =  95.68 % ; YY RANK  15.31/16 =  95.72 %
>
> :DIRM :  MEMORY 16/12 SCALE   1.000 RED  0.39 PRED  0.95 NEXT  0.95 BETA
> 0.05
>
> :DIRP :  |MSR1|= 3.562E-07 |PRATT|= 1.508E-03 ANGLE=  72.0 DEGREES
>
> :DIRQ :  |MSR1|= 1.479E-06 |PRATT|= 3.835E-03 ANGLE=  80.1 DEGREES
>
> :DIRT :  |MSR1|= 1.522E-06 |PRATT|= 4.121E-03 ANGLE=  79.5 DEGREES
>
> :MIX  :   MSE1   REGULARIZATION:  9.97E-04 GREED: 0.00200  Newton 1.00
> 0.0004
>
> :ENE  : ** TOTAL ENERGY IN Ry =   -58196.29908151
>
> :DIS  :  CHARGE DISTANCE   ( 0.0007022 for atom7 spin 1)
> 0.0001661
>
> :PLANE:  PW TOTAL  6.0026 DISTAN   8.27E-04  1.38E-02 %
>
> :CHARG:  CLM/ATOM 74.0417 DISTAN   1.39E-04  1.87E-04 %
>
> :RANK :  ACTIVE  14.56/15 =  97.05 % ; YY RANK  14.56/15 =  97.07 %
>
> :DIRM :  MEMORY 15/12 SCALE   1.000 RED  0.64 PRED  0.95 NEXT  0.97 BETA
> 0.05
>
> :DIRP :  |MSR1|= 1.020E-06 |PRATT|= 8.274E-04 ANGLE=  53.5 DEGREES
>
> :DIRQ :  |MSR1|= 4.021E-06 |PRATT|= 2.497E-03 ANGLE=  54.9 DEGREES
>
> :DIRT :  |MSR1|= 4.149E-06 |PRATT|= 2.630E-03 ANGLE=  54.9 DEGREES
>
> :MIX  :   MSE1   REGULARIZATION:  9.23E-04 GREED: 0.00289  Newton 1.00
> 0.0016
>
> :ENE  : ** TOTAL ENERGY IN Ry =   -58196.29797368
>
> :DIS  :  CHARGE DISTANCE   ( 0.0051635 for atom7 spin 1)
> 0.0011664
>
> :PLANE:  PW TOTAL  6.0026 DISTAN   4.15E-03  6.91E-02 %
>
> :CHARG:  CLM/ATOM 74.0417 DISTAN   6.89E-04  9.31E-04 %
>
> :RANK :  ACTIVE  13.83/16 =  86.45 % ; YY RANK  13.82/16 =  86.38 %
>
> :DIRM :  MEMORY 16/12 SCALE   1.000 RED  4.97 PRED  0.97 NEXT  0.94 BETA
> 0.06
>
> :DIRP :  |MSR1|= 7.019E-07 |PRATT|= 4.150E-03 ANGLE=  88.8 DEGREES
>
> :DIRQ :  |MSR1|= 2.677E-06 |PRATT|= 1.240E-02 ANGLE=  83.7 DEGREES
>
> :DIRT :  |MSR1|= 2.768E-06 |PRATT|= 1.308E-02 ANGLE=  84.1 DEGREES
>
> :MIX  :   MSE1   REGULARIZATION:  1.18E-03 GREED: 0.00220  Newton 1.00
> 0.0002
>
> :ENE  : ** TOTAL ENERGY IN Ry =   -58196.30074694
>
>
>
>
>
> Cheers,
>
> Luigi
>
> PhD candidate
> Kavli Institute of Nanoscience
>
> Department of Quantum Nanoscience
>
> Faculty of Applied Sciences
>
> Delft University of Technology
>
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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Re: [Wien] Spin-orbit coupling SCF not converging

[Laurence Marks]

A general comment about convergence, as there have been a few recent
questions.

Convergence is similar to paddling a canoe down a river from the mountains
to the sea. Sometimes the water is rushing by and you (the mixer) have to
try and avoid the rocks (ghost bands); sometimes you go over a waterfall
and the problem changes (electronic phase transition); sometimes you are on
a meandering river and do not seem to be making progress.

Check-mixing is designed to give some idea about what is going on, as a
simple grep on :DIS, for instance, does not reveal enough.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Tue, Nov 26, 2019, 07:21 Luigi Maduro - TNW 
wrote:

> Hello there WIEN2k users,
>
>
>
> I am having a convergence problem with a supercell calculation of a slab
> of MoS2 including Spin-Orbit Coupling (SOC). The supercell is made by
> cutting in the plane of MoS2 which leads to either only edge Mo atoms or
> edge S atoms. A vacuum parallel to the edges is introduced (about 18
> angstroms) that separates the repeating images. Converged SCF calculations
> without SOC were found with this type of geometry for various widths. These
> converged SCF calculations were then used as input for an SCF calculation
> with SOC for the different widths. However, when including SOC only the
> smallest width gave a converged SCF calculation, albeit after doubling the
> amount of k-points and increasing nbands(more than twice what was
> originally suggested when running init_so). The larger widths do not result
> in a converged SCF calculation, even after substantially increasing nbands.
> Is the solution to just keep on increasing the amount of k-points until I
> do get converged SCF calculations or is the inclusion of the vacuum giving
> problems for lapwso?
>
>
>
>
>
> As a side not, I have a general question on how to relate Emax and nbands
> in case.in1. Up until recently I have been using SCALAPACK in WIEN2k and
> now I have switched to using ELPA. In the case of MoS2, a system with large
> spin-orbit coupling, the userguide recommends to increase the value of Emax
> to up to 10 Ry for large SOC systems when running the init_so script. If
> one is using ELPA then nbands should be increased. In the case of ELPA
> should nbands be increased to twice the amount given in case.in1 when
> initially running init_so?
>
>
>
>
>
> PhD candidate
> Kavli Institute of Nanoscience
>
> Department of Quantum Nanoscience
>
> Faculty of Applied Sciences
>
> Delft University of Technology
>
>
> ___
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>
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Re: [Wien] Spin-orbit coupling SCF not converging

[Peter Blaha]

lapwso should work for surface slabs.

Is it a magnetic system ??  Probably not.

My guess: these slabs get metallic and you used TETRA ??? The 
additionally degeneracy may cause problems.
For a 2D system always use TEMP(S) and some smearing (conservative: 2 
mRy; to get improved scf-convergence increase it (temporarily) to 10 mRy


For such large cells I'd start with a small Emax (NBAND) and after 
convergence recheck with a larger value (it depends what quantities do 
you want to calculate with SO).




On 11/26/19 2:21 PM, Luigi Maduro - TNW wrote:

Hello there WIEN2k users,

I am having a convergence problem with a supercell calculation of a slab 
of MoS2 including Spin-Orbit Coupling (SOC). The supercell is made by 
cutting in the plane of MoS2 which leads to either only edge Mo atoms or 
edge S atoms. A vacuum parallel to the edges is introduced (about 18 
angstroms) that separates the repeating images. Converged SCF 
calculations without SOC were found with this type of geometry for 
various widths. These converged SCF calculations were then used as input 
for an SCF calculation with SOC for the different widths. However, when 
including SOC only the smallest width gave a converged SCF calculation, 
albeit after doubling the amount of k-points and increasing nbands(more 
than twice what was originally suggested when running init_so). The 
larger widths do not result in a converged SCF calculation, even after 
substantially increasing nbands. Is the solution to just keep on 
increasing the amount of k-points until I do get converged SCF 
calculations or is the inclusion of the vacuum giving problems for lapwso?


As a side not, I have a general question on how to relate Emax and 
nbands in case.in1. Up until recently I have been using SCALAPACK in 
WIEN2k and now I have switched to using ELPA. In the case of MoS2, a 
system with large spin-orbit coupling, the userguide recommends to 
increase the value of Emax to up to 10 Ry for large SOC systems when 
running the init_so script. If one is using ELPA then nbands should be 
increased. In the case of ELPA should nbands be increased to twice the 
amount given in case.in1 when initially running init_so?


PhD candidate
Kavli Institute of Nanoscience

Department of Quantum Nanoscience

Faculty of Applied Sciences

Delft University of Technology


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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Spin-orbit coupling SCF not converging

[Laurence Marks]

For the convergence, please run "Check-mixing" (for recent versions) and
paste the result. This may give an idea. It may be that the calculation is
slowly changing the spin/orbital momentum and progressing towards the
solution. You may have a tunnel or even spiral convergence.

For SOC, the accuracy depends upon the number of bands used (nband with
ELPA). I suggest testing the convergence with a smaller problem (e.g. bulk
MoS2) then transferring this to your problem, e.g. chose nband such that it
gives states to the same energy above Ef.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Tue, Nov 26, 2019, 07:21 Luigi Maduro - TNW 
wrote:

> Hello there WIEN2k users,
>
>
>
> I am having a convergence problem with a supercell calculation of a slab
> of MoS2 including Spin-Orbit Coupling (SOC). The supercell is made by
> cutting in the plane of MoS2 which leads to either only edge Mo atoms or
> edge S atoms. A vacuum parallel to the edges is introduced (about 18
> angstroms) that separates the repeating images. Converged SCF calculations
> without SOC were found with this type of geometry for various widths. These
> converged SCF calculations were then used as input for an SCF calculation
> with SOC for the different widths. However, when including SOC only the
> smallest width gave a converged SCF calculation, albeit after doubling the
> amount of k-points and increasing nbands(more than twice what was
> originally suggested when running init_so). The larger widths do not result
> in a converged SCF calculation, even after substantially increasing nbands.
> Is the solution to just keep on increasing the amount of k-points until I
> do get converged SCF calculations or is the inclusion of the vacuum giving
> problems for lapwso?
>
>
>
>
>
> As a side not, I have a general question on how to relate Emax and nbands
> in case.in1. Up until recently I have been using SCALAPACK in WIEN2k and
> now I have switched to using ELPA. In the case of MoS2, a system with large
> spin-orbit coupling, the userguide recommends to increase the value of Emax
> to up to 10 Ry for large SOC systems when running the init_so script. If
> one is using ELPA then nbands should be increased. In the case of ELPA
> should nbands be increased to twice the amount given in case.in1 when
> initially running init_so?
>
>
>
>
>
> PhD candidate
> Kavli Institute of Nanoscience
>
> Department of Quantum Nanoscience
>
> Faculty of Applied Sciences
>
> Delft University of Technology
>
>
> ___
> Wien mailing list
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>
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[Wien] Spin-orbit coupling SCF not converging

[Luigi Maduro - TNW]

Hello there WIEN2k users,

I am having a convergence problem with a supercell calculation of a slab of 
MoS2 including Spin-Orbit Coupling (SOC). The supercell is made by cutting in 
the plane of MoS2 which leads to either only edge Mo atoms or edge S atoms. A 
vacuum parallel to the edges is introduced (about 18 angstroms) that separates 
the repeating images. Converged SCF calculations without SOC were found with 
this type of geometry for various widths. These converged SCF calculations were 
then used as input for an SCF calculation with SOC for the different widths. 
However, when including SOC only the smallest width gave a converged SCF 
calculation, albeit after doubling the amount of k-points and increasing 
nbands(more than twice what was originally suggested when running init_so). The 
larger widths do not result in a converged SCF calculation, even after 
substantially increasing nbands. Is the solution to just keep on increasing the 
amount of k-points until I do get converged SCF calculations or is the 
inclusion of the vacuum giving problems for lapwso?


As a side not, I have a general question on how to relate Emax and nbands in 
case.in1. Up until recently I have been using SCALAPACK in WIEN2k and now I 
have switched to using ELPA. In the case of MoS2, a system with large 
spin-orbit coupling, the userguide recommends to increase the value of Emax to 
up to 10 Ry for large SOC systems when running the init_so script. If one is 
using ELPA then nbands should be increased. In the case of ELPA should nbands 
be increased to twice the amount given in case.in1 when initially running 
init_so?


PhD candidate
Kavli Institute of Nanoscience
Department of Quantum Nanoscience
Faculty of Applied Sciences
Delft University of Technology

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Re: [Wien] Spin-orbit coupling crash

[Gavin Abo]

Which 2016 ifort?  Check in a terminal with: ifort -v

The Update 3 (16.0.3.210) in particular was bad to use [1,2].

Below, I see libmkl_blacs_inte, which likely indicates you are using 
impi.  You might need the Intel 2019 update 5 having the memory leak fix 
[3,4].


The process interrupted (SIGINT) might be the main cause.  That can 
happen if you used Ctrl-C [5]. I cannot remember, but it might also 
happen if you hit the walltime limit [6] or if the job stopped after you 
closed the terminal window shell [7].


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15459.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17284.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18798.html
[5] 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-November/011824.html
[6] 
https://lists.sdsc.edu/pipermail/npaci-rocks-discussion/2014-January/064357.html
[7] 
https://stackoverflow.com/questions/38840656/nohup-command-in-submitting-jobs-to-cluster


On 10/1/2019 2:31 AM, Luigi Maduro - TNW wrote:


Dear WIEN2k users,

I am trying to carry out a calculation on a supercell of MoS2 with 
spin-orbit coupling in parallel mode using the WIEN2k_19.1 version. 
The calculation runs fine for lapw0 and lapw1, however when it reaches 
lapwso the calculation crashes and gives the following error:


---
LAPW0 END

[1]    Done  mpirun -np 120 -machinefile 
.machine0 /home/WIEN2k_19_2/lapw0_mpi lapw0.def >> .time00


LAPW1 END

LAPW1 END

[4]    Done  ( cd $PWD; $t $ttt; rm -f 
.lock_$lockfile[$p] ) >> .time1_$loop


LAPW1 END

LAPW1 END

LAPW1 END

LAPW1 END

[6]  + Done  ( cd $PWD; $t $ttt; rm -f 
.lock_$lockfile[$p] ) >> .time1_$loop


[5]  + Done  ( cd $PWD; $t $ttt; rm -f 
.lock_$lockfile[$p] ) >> .time1_$loop


[3]  + Done  ( cd $PWD; $t $ttt; rm -f 
.lock_$lockfile[$p] ) >> .time1_$loop


[2]  + Done  ( cd $PWD; $t $ttt; rm -f 
.lock_$lockfile[$p] ) >> .time1_$loop


[1]  + Done  ( cd $PWD; $t $ttt; rm -f 
.lock_$lockfile[$p] ) >> .time1_$loop


forrtl: severe (39): error during read, unit 9, file 
/home/Data/MoS2_SO/MoS2_SO.vector_1


Image  PC Routine    Line    Source

lapwso_mpi 0046BC13 Unknown   Unknown  Unknown

lapwso_mpi 00490934 Unknown   Unknown  Unknown

lapwso_mpi 00429158 kptin_ 60  kptin.F

lapwso_mpi 0042F7EE MAIN__    570  
lapwso.F


lapwso_mpi 00405C5E Unknown   Unknown  Unknown

libc.so.6  2B04C2A12B35 Unknown   Unknown  Unknown

lapwso_mpi 00405B69 Unknown   Unknown  Unknown

forrtl: error (69): process interrupted (SIGINT)

Image  PC Routine    Line    Source

lapwso_mpi 00523F95 Unknown   Unknown  Unknown

lapwso_mpi 00521BB7 Unknown       Unknown  Unknown

lapwso_mpi 004D8084 Unknown   Unknown  Unknown

lapwso_mpi 004D7E96 Unknown   Unknown  Unknown

lapwso_mpi 0046C929 Unknown   Unknown  Unknown

lapwso_mpi 0047140E Unknown   Unknown  Unknown

libpthread.so.0    2B2A5349B370 Unknown   Unknown  Unknown

libmpi.so.12   2B2A58D16455 Unknown   Unknown  Unknown

libmpi.so.12   2B2A58F52D74 Unknown   Unknown  Unknown

libmkl_blacs_inte 2B2A547FC015  Unknown   Unknown  Unknown

libmkl_blacs_inte  2B2A547FF9A9 Unknown   Unknown  Unknown

libmkl_blacs_inte  2B2A547DDF96 Unknown   Unknown  Unknown

lapwso_mpi 00429FFB kptin_    108  kptin.F

lapwso_mpi 0042F7EE MAIN__    570  
lapwso.F


lapwso_mpi 00405C5E Unknown   Unknown  Unknown

libc.so.6  2B2A595F5B35 Unknown   Unknown  Unknown

lapwso_mpi 00405B69 Unknown   Unknown  Unknown

---

I have used the intel_xe_2016 compiler to compile WIEN2k_19.1. I am 
using a Beowulf style cluster where each individual node is a shared 
memory machine and runs CentOS 7. Ascheduler (Maui) and a resource 
manager (Torque) are both running on the master node. I have written a 
script to create a 

[Wien] Spin-orbit coupling crash

[Luigi Maduro - TNW]

Dear WIEN2k users,

I am trying to carry out a calculation on a supercell of MoS2 with spin-orbit 
coupling in parallel mode using the WIEN2k_19.1 version. The calculation runs 
fine for lapw0 and lapw1, however when it reaches lapwso the calculation 
crashes and gives the following error:


---
LAPW0 END
[1]Done  mpirun -np 120 -machinefile .machine0 
/home/WIEN2k_19_2/lapw0_mpi lapw0.def >> .time00
LAPW1 END
LAPW1 END
[4]Done  ( cd $PWD; $t $ttt; rm -f 
.lock_$lockfile[$p] ) >> .time1_$loop
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
[6]  + Done  ( cd $PWD; $t $ttt; rm -f 
.lock_$lockfile[$p] ) >> .time1_$loop
[5]  + Done  ( cd $PWD; $t $ttt; rm -f 
.lock_$lockfile[$p] ) >> .time1_$loop
[3]  + Done  ( cd $PWD; $t $ttt; rm -f 
.lock_$lockfile[$p] ) >> .time1_$loop
[2]  + Done  ( cd $PWD; $t $ttt; rm -f 
.lock_$lockfile[$p] ) >> .time1_$loop
[1]  + Done  ( cd $PWD; $t $ttt; rm -f 
.lock_$lockfile[$p] ) >> .time1_$loop
forrtl: severe (39): error during read, unit 9, file 
/home/Data/MoS2_SO/MoS2_SO.vector_1
Image  PCRoutineLineSource
lapwso_mpi 0046BC13  Unknown   Unknown  Unknown
lapwso_mpi 00490934  Unknown   Unknown  Unknown
lapwso_mpi 00429158  kptin_ 60  kptin.F
lapwso_mpi 0042F7EE  MAIN__570  lapwso.F
lapwso_mpi 00405C5E  Unknown   Unknown  Unknown
libc.so.6  2B04C2A12B35  Unknown   Unknown  Unknown
lapwso_mpi 00405B69  Unknown   Unknown  Unknown
forrtl: error (69): process interrupted (SIGINT)
Image  PCRoutineLineSource
lapwso_mpi 00523F95  Unknown   Unknown  Unknown
lapwso_mpi 00521BB7  Unknown   Unknown  Unknown
lapwso_mpi 004D8084  Unknown   Unknown  Unknown
lapwso_mpi 004D7E96  Unknown   Unknown  Unknown
lapwso_mpi 0046C929  Unknown   Unknown  Unknown
lapwso_mpi 0047140E  Unknown   Unknown  Unknown
libpthread.so.02B2A5349B370  Unknown   Unknown  Unknown
libmpi.so.12   2B2A58D16455  Unknown   Unknown  Unknown
libmpi.so.12   2B2A58F52D74  Unknown   Unknown  Unknown
libmkl_blacs_inte  2B2A547FC015  Unknown   Unknown  Unknown
libmkl_blacs_inte  2B2A547FF9A9  Unknown   Unknown  Unknown
libmkl_blacs_inte  2B2A547DDF96  Unknown   Unknown  Unknown
lapwso_mpi 00429FFB  kptin_108  kptin.F
lapwso_mpi 0042F7EE  MAIN__570  lapwso.F
lapwso_mpi 00405C5E  Unknown   Unknown  Unknown
libc.so.6  2B2A595F5B35  Unknown   Unknown  Unknown
lapwso_mpi 00405B69  Unknown   Unknown  Unknown
---

I have used the intel_xe_2016 compiler to compile WIEN2k_19.1. I am using a 
Beowulf style cluster where each individual node is a shared memory machine and 
runs CentOS 7. A scheduler (Maui) and a resource manager (Torque) are both 
running on the master node. I have written a script to create a .machines file 
on the fly, and for this calculation it looks like this:

1:n05-07:20
1:n05-08:20
1:n05-09:20
1:n05-10:20
1:n05-11:20
1:n05-12:20

lapw0:n05-07:20 n05-08:20 n05-09:20 n05-10:20 n05-11:20 n05-12:20
dstart:n05-07:20 n05-08:20 n05-09:20 n05-10:20 n05-11:20 n05-12:20
nlvdw:n05-07:20 n05-08:20 n05-09:20 n05-10:20 n05-11:20 n05-12:20


Any suggestions for finding/fixing the cause of the crash are highly 
appreciated. :)

Kind regards,
Luigi Maduro
PhD candidate
Kavli Institute of Nanoscience
Department of Quantum Nanoscience
Faculty of Applied Sciences
Delft University of Technology

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Re: [Wien] spin orbit coupling

[Peter Blaha]

No. lambda is calculated from dV/dr. You would need to hack the code.

Am 07.05.2016 um 19:22 schrieb Yundi Quan:

Hi,
Is there a way to manually increase the spin orbit coupling strength
\lambda, i.e. manually change the coefficients before L\dot S? Thanks.


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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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[Wien] spin orbit coupling

[Yundi Quan]

Hi,
Is there a way to manually increase the spin orbit coupling strength
\lambda, i.e. manually change the coefficients before L\dot S? Thanks.
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[Wien] Spin-orbit coupling strength tuning

[Victor Pardo]

Dear Wien2k users,

we are trying to tune by hand the spin-orbit coupling strength. What is the
easiest way to do this? We thought that just substituting clight by
clight*A (where A is whatever factor we want to introduce to modify the
spin-orbit coupling strength, which is itself a function of c^2) in all
routines inside SRC_lapwso/ where clight appears would be sufficient. Then
one would recompile and use the new lapwso executable for the calculations
with the modified lambda_SO. Is this a proper way to do it?, is there any
other way?

Yours sincerely,

Victor Pardo
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Re: [Wien] Spin-orbit coupling strength tuning

[Peter Blaha]

Yes, this is probably the proper way to do. We use this in some other 
codes to set the relativistic effects to zero 


Monitor the SO splitting of some semicore p-states to see the effect.

Am 08.05.2015 um 10:04 schrieb Victor Pardo:

Dear Wien2k users,

we are trying to tune by hand the spin-orbit coupling strength. What is
the easiest way to do this? We thought that just substituting clight by
clight*A (where A is whatever factor we want to introduce to modify the
spin-orbit coupling strength, which is itself a function of c^2) in all
routines inside SRC_lapwso/ where clight appears would be sufficient.
Then one would recompile and use the new lapwso executable for the
calculations with the modified lambda_SO. Is this a proper way to do
it?, is there any other way?

Yours sincerely,

Victor Pardo


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Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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[Wien] Spin-orbit coupling does not change the DOS nature

[Madhav Ghimire]

Dear wien developer and users,
 Since few weeks, I am concentrating on the calculations of
spin-polarized iridates with inclusion of spin-orbit coupling. The scf
cycles converges smoothly but there is variation in DOS case. In band
structure, I get the coupled bandstructure for spin-up and spin down (I
mean, the up and down bandstructure are same which is due to coupling of
spin up and spin down bands). But in the DOS plots, I observed two kinds of
DOS (spin-up and spin-down) with different DOS in spin up and spin down.
Could anyone tell me how the DOS cases differ from that of band structure.
If this case is correct I would like to know the reason. If not correct,
how can I correct.
Similarly, for 5d atoms, the U value is small due to which spin-orbit
interaction parameter is large (~2 eV). But by using wien2k, I found that
it generates by itself. In such case, how will we know whether the
generated parameters are the required one for our calculations. Is there
any way to change the spin-orbit coupling parameter.
Thank you in advance
-- 
M. P. Ghimire
NIMS, Tsukuba
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[Wien] SPIN ORBIT COUPLING and Band structure picture

[Madhav Ghimire]

Dear Prof. Blaha and Wien users,
 In wien2k-2011 version, I am facing few problems while running the scf
cycles.
I have two questions in my hand:
1) When I am choosing the non-spin polarized case, and run the -dm and -orb
command with -so, it gives me an error stating


LAPW1 END
LAPW0 END
ERROR: option -orb does not exist !
ERROR: option -dm does not exist !

In the meantime, when I run spin-polarized mode with inclusion of all of
them, it runs smoothly without giving any error.

..
 LAPW2 END
 LAPW2 END
LAPWSO END
 LAPW1 END
 LAPW1 END
 LAPW0 END

I observed many a times in non-spin polarized case that we can include the
U and SO in lower version of wien2k (08).
*Could anyone state what the exact reason can be?
*
2) Once the scf cycles complete successfully without error for LSDA+SO+U
mode, we intend to perform DOS and Bandstructure calculations.
While performing the Bandstructure calculations through w2web,
you will observe both the spin-up and spin-down mode. *In that context, I
suppose that when SOC is included, the energy bandstructure should also be
coupled into one (single band structure)*. But it does not happen so. We
are supposed to calculate xlapw1 -band up, xlapw1 -band dn, xlapwso -up/dn.
*In this cases, could anyone tell me which bandstructure plot should be
used (spin up or spin down) for interpreting the results because from
literatures, authors show single band structure picture. My understanding
may be wrong as I am new to SOC calculations. *
Please let me know the relevant answers to this point.
BTW, I am unable to get any literature where the up and down spin band
structure is shown together when SOC and LSDA+U are applied.

Thank you in advance
Best wishes

-- 
M. P. Ghimire
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[Wien] SPIN ORBIT COUPLING and Band structure picture

[Peter Blaha]

LDA+U or EECE calculations require a spin-polarized setup.

You have to use  runsp_lapw; or when you want a non-magnetic solution,  
runsp_c_lapw.

 1) When I am choosing the non-spin polarized case, and run the -dm and -orb 
 command with -so, it gives me an error stating

 
 LAPW1 END
 LAPW0 END
 ERROR: option -orb does not exist !
 ERROR: option -dm does not exist !

 In the meantime, when I run spin-polarized mode with inclusion of all of 
 them, it runs smoothly without giving any error.

 ..
   LAPW2 END
   LAPW2 END
 LAPWSO END
   LAPW1 END
   LAPW1 END
   LAPW0 END

 I observed many a times in non-spin polarized case that we can include the U 
 and SO in lower version of wien2k (08).
 *Could anyone state what the exact reason can be?


NO. For sure LDA+U always required runsp_lapw.


 2) Once the scf cycles complete successfully without error for LSDA+SO+U 
 mode, we intend to perform DOS and Bandstructure calculations.
 While performing the Bandstructure calculations through w2web,
 you will observe both the spin-up and spin-down mode. *In that context, I 
 suppose that when SOC is included, the energy bandstructure should also be 
 coupled into one
 (single band structure)*. But it does not happen so. We are supposed to 
 calculate xlapw1 -band up, xlapw1 -band dn, xlapwso -up/dn.
 *In this cases, could anyone tell me which bandstructure plot should be used 
 (spin up or spin down) for interpreting the results because from literatures, 
 authors show
 single band structure picture. My understanding may be wrong as I am new to 
 SOC calculations. *

You have to run x lapw1 -band up, xlapw1 -band dn, x lapwso -up ONLY ! 
(no lapwso -dn)


-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-

[Wien] Spin-orbit coupling in magnetic compounds

[Madhav Ghimire]

Dear Peter Blaha and wien users,
I am trying to run one magnetic systems which is half-metallic in its
ground state. I tried to carryout its DOS and band structures with
spin-orbit coupling. After giving an input to the window of spin-orbit,
when I run the scf cycles, it gives me an error as shown below.

   stop error

error: command   /misc/home/ghimire/wien2k/lapwso lapwso.def   failed
   lapwso -up -c   (13:48:26) 0.011u 0.009s 0:00.07 14.2%  0+0k 3760+0io 
 13pf+0w
   lapw1  -c -dn   (13:48:05) 18.433u 1.835s 0:21.03 96.3% 0+0k 720+0io 
 0pf+0w
   lapw1  -c -up   (13:47:43) 17.755u 1.883s 0:22.05 89.0% 0+0k 720+0io 
 0pf+0w
5.074u 0.075s 0:05.31 96.7% 0+0k 2144+0io 0pf+0w
 ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
 ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
   lapw0   (13:47:38)  ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !

cycle 1 (Wed Feb 22 13:47:38 JST 2012)  (40/99 to go)

start   (Wed Feb 22 13:47:38 JST 2012) with lapw0 (40/99 to go)

on igui with PID 5714
Calculating nimnsb in /misc/home/ghimire/Calculations/nimnsb

I hope that the wien users who is performing spin orbit coupling to the
systems might have good idea on it. I will be glad if someone can solve my
problem.
Best wishes

-- 
M. P. Ghimire
NIMS, Japan
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[Wien] Spin-orbit coupling in magnetic compounds

[Peter Blaha]

Something happened when initializing spin-orbit.

I recommend to run dstart and start over again.

Am 22.02.2012 06:01, schrieb Madhav Ghimire:
 Dear Peter Blaha and wien users,
  I am trying to run one magnetic systems which is half-metallic in its 
 ground state. I tried to carryout its DOS and band structures with spin-orbit 
 coupling. After
 giving an input to the window of spin-orbit, when I run the scf cycles, it 
 gives me an error as shown below.

stop error

 error: command   /misc/home/ghimire/wien2k/lapwso lapwso.def   failed
lapwso -up -c (13:48:26) 0.011u 0.009s 0:00.07 14.2%  0+0k 3760+0io 
 13pf+0w
lapw1  -c -dn (13:48:05) 18.433u 1.835s 0:21.03 96.3% 0+0k 720+0io 
 0pf+0w
lapw1  -c -up (13:47:43) 17.755u 1.883s 0:22.05 89.0% 0+0k 720+0io 
 0pf+0w
 5.074u 0.075s 0:05.31 96.7%   0+0k 2144+0io 0pf+0w
   ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
   ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
lapw0 (13:47:38)  ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !

  cycle 1  (Wed Feb 22 13:47:38 JST 2012)  (40/99 to go)

  start(Wed Feb 22 13:47:38 JST 2012) with lapw0 (40/99 to go)

 on igui with PID 5714
 Calculating nimnsb in /misc/home/ghimire/Calculations/nimnsb

 I hope that the wien users who is performing spin orbit coupling to the 
 systems might have good idea on it. I will be glad if someone can solve my 
 problem.
 Best wishes

 --
 M. P. Ghimire
 NIMS, Japan



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-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-

[Wien] Spin-orbit coupling in magnetic compounds

[Madhav Ghimire]

Dear Prof. Blaha,
 As suggested by you to run dstart and start over again, I did it but
still the same error persists with slight change in NULL Matrix not
observed in the current case.
The error in the dayfile is as follows. Can you please resolve this issue.

   stop error
*error: command   /misc/home/ghimire/wien2k/lapwso lapwso.def   failed*
   lapwso -up -c   (16:09:52) 0.003u 0.005s 0:00.01 0.0%   0+0k 416+0io 
 0pf+0w
   lapw1  -c -dn   (16:09:47) 4.128u 0.409s 0:04.80 94.1%  0+0k 904+0io 
 0pf+0w
   lapw1  -c -up   (16:09:42) 4.135u 0.399s 0:04.68 96.5%  0+0k 904+0io 
 0pf+0w
   lapw0   (16:09:37) 5.108u 0.080s 0:05.22 99.2%  0+0k 8+0io 0pf+0w

cycle 1 (Wed Feb 22 16:09:37 JST 2012)  (40/99 to go)

start   (Wed Feb 22 16:09:37 JST 2012) with lapw0 (40/99 to go)

on igui with PID 12366
Calculating nimnsb in /misc/home/ghimire/Calculations/nimnsb


Best regards
M. P. ghimire

On Wed, Feb 22, 2012 at 3:41 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 Something happened when initializing spin-orbit.

 I recommend to run dstart and start over again.

 Am 22.02.2012 06:01, schrieb Madhav Ghimire:

 Dear Peter Blaha and wien users,
 I am trying to run one magnetic systems which is half-metallic in its
 ground state. I tried to carryout its DOS and band structures with
 spin-orbit coupling. After
 giving an input to the window of spin-orbit, when I run the scf cycles,
 it gives me an error as shown below.

stop error


 error: command   /misc/home/ghimire/wien2k/**lapwso lapwso.def   failed

   lapwso -up -c(13:48:26) 0.011u 0.009s 0:00.07 14.2%  0+0k
 3760+0io 13pf+0w
   lapw1  -c -dn(13:48:05) 18.433u 1.835s 0:21.03 96.3% 0+0k
 720+0io 0pf+0w
   lapw1  -c -up(13:47:43) 17.755u 1.883s 0:22.05 89.0% 0+0k
 720+0io 0pf+0w

 5.074u 0.075s 0:05.31 96.7% 0+0k 2144+0io 0pf+0w
  ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
  ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !

   lapw0(13:47:38)  ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !


 cycle 1(Wed Feb 22 13:47:38 JST 2012)  (40/99 to go)

 start  (Wed Feb 22 13:47:38 JST 2012) with lapw0 (40/99 to go)

 on igui with PID 5714
 Calculating nimnsb in /misc/home/ghimire/**Calculations/nimnsb

 I hope that the wien users who is performing spin orbit coupling to the
 systems might have good idea on it. I will be glad if someone can solve my
 problem.
 Best wishes

 --
 M. P. Ghimire
 NIMS, Japan



 __**_
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 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
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 --
 --**---
 Peter Blaha
 Inst. Materials Chemistry, TU Vienna
 Getreidemarkt 9, A-1060 Vienna, Austria
 Tel: +43-1-5880115671
 Fax: +43-1-5880115698
 email: pblaha at theochem.tuwien.ac.at
 --**---
 __**_
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 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
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-- 
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[Wien] Spin-orbit coupling in magnetic compounds

[Madhav Ghimire]

Dear Peter Blaha,
   Many many thanks for your views with regard to spin-orbit coupling in
magnetic materials. I am successful in running the program.
Regards

On Wed, Feb 22, 2012 at 4:27 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 As you can see, the original error is no longer present. So the original
 issue was
 solved.
 Now you have an error in the lapwso step. Nobody can help you, since you
 do not
 send anything else the lapwso failed.

 My guess: your case.inso file is wrong.


 Am 22.02.2012 08:13, schrieb Madhav Ghimire:

 Dear Prof. Blaha,
  As suggested by you to run dstart and start over again, I did it but
 still the same error persists with slight change in NULL Matrix not
 observed in the current case.
 The error in the dayfile is as follows. Can you please resolve this issue.

stop error


 *error: command   /misc/home/ghimire/wien2k/**lapwso lapwso.def   failed*

lapwso -up -c(16:09:52) 0.003u 0.005s 0:00.01 0.0%   0+0k
 416+0io 0pf+0w
   lapw1  -c -dn(16:09:47) 4.128u 0.409s 0:04.80 94.1%  0+0k
 904+0io 0pf+0w
   lapw1  -c -up(16:09:42) 4.135u 0.399s 0:04.68 96.5%  0+0k
 904+0io 0pf+0w
   lapw0(16:09:37) 5.108u 0.080s 0:05.22 99.2%  0+0k 8+0io 0pf+0w


 cycle 1(Wed Feb 22 16:09:37 JST 2012)  (40/99 to go)

 start  (Wed Feb 22 16:09:37 JST 2012) with lapw0 (40/99 to go)

 on igui with PID 12366
 Calculating nimnsb in /misc/home/ghimire/**Calculations/nimnsb


 Best regards
 M. P. ghimire

 On Wed, Feb 22, 2012 at 3:41 PM, Peter Blaha 
 pblaha at theochem.tuwien.ac.at mailto:pblaha at 
 theochem.**tuwien.ac.atpblaha at theochem.tuwien.ac.at
 wrote:

Something happened when initializing spin-orbit.

I recommend to run dstart and start over again.

Am 22.02.2012 06:01, schrieb Madhav Ghimire:

Dear Peter Blaha and wien users,
 I am trying to run one magnetic systems which is
 half-metallic in its ground state. I tried to carryout its DOS and band
 structures with spin-orbit coupling. After
giving an input to the window of spin-orbit, when I run the scf
 cycles, it gives me an error as shown below.

   stop error


error: command   /misc/home/ghimire/wien2k/__**lapwso lapwso.def
   failed


   lapwso -up -c(13:48:26) 0.011u 0.009s 0:00.07 14.2%
  0+0k 3760+0io 13pf+0w
   lapw1  -c -dn(13:48:05) 18.433u 1.835s 0:21.03
 96.3% 0+0k 720+0io 0pf+0w
   lapw1  -c -up(13:47:43) 17.755u 1.883s 0:22.05
 89.0% 0+0k 720+0io 0pf+0w

5.074u 0.075s 0:05.31 96.7% 0+0k 2144+0io 0pf+0w
  ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
  ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !

   lapw0(13:47:38)  ABBRUCH: DIE EFG-MATRIX IST DIE
 NULLMATRIX !


 cycle 1(Wed Feb 22 13:47:38 JST 2012)  (40/99 to go)

 start  (Wed Feb 22 13:47:38 JST 2012) with lapw0 (40/99
 to go)

on igui with PID 5714
Calculating nimnsb in /misc/home/ghimire/__**Calculations/nimnsb


I hope that the wien users who is performing spin orbit coupling
 to the systems might have good idea on it. I will be glad if someone can
 solve my problem.
Best wishes

--
M. P. Ghimire
NIMS, Japan



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--
--**__---

Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671 tel:%2B43-1-5880115671
Fax: +43-1-5880115698 tel:%2B43-1-5880115698
email: pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.**
 tuwien.ac.at pblaha at theochem.tuwien.ac.at
--**__---
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 tuwien.ac.at Wien at zeus.theochem.tuwien.ac.at

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




 --
 M. P. Ghimire



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 --

  P.Blaha
 

[Wien] spin-orbit coupling and magnetic anisotropy

[Pavel Novak]

Dear Martin,

all you wrote is correct. To get non-Heisenberg exchange you can use 
non-collinear WIENNCM of Robert Laskowski. There you can fix the 
directions of selected spins, calculate the total energy as function of 
angle between the spins and map the result on whatever Hamiltonian you 
like. We did it once with Stefaan Cottenier for magnetite and it works.

Regards
Pavel

On Wed, 25 May 2011, pieper 
wrote:

 Dear community

 A question concernig spin-orbit coupling, and from there magnetic
 anisotropy: From Pavel Novak's lecture notes on the calculation of
 so-coupling in Wien2k I understand that this contribution to the
 Hamiltonian is taken into account within the RMT only. Am I correct that,
 thereby, Wien2k will only give information on what is termed the single-ion
 anisotropy, but NOT on the anisotropic exchange (pseudo-dipolar)
 interaction which arises if so-interaction on two neighboring ions is
 treated with the Heisenberg exchange interaction as a perturbation? This
 anisotropy is, of course, particularly important for spin-1/2 systems like
 Cu2+ where the single-ion anisotropy vanishes.

 Best regards,

 Martin
 

 -- 
 Dr. Martin Pieper
 Karl-Franzens University
 Experimentalphysik
 Universit?tsplatz 5
 A-8010 Graz
 Austria
 Tel. +43-1-58801-13132
 +43-316-380-8564
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

[Wien] spin-orbit coupling and magnetic anisotropy

[pieper]

Dear community

A question concernig spin-orbit coupling, and from there magnetic
anisotropy: From Pavel Novak's lecture notes on the calculation of
so-coupling in Wien2k I understand that this contribution to the
Hamiltonian is taken into account within the RMT only. Am I correct that,
thereby, Wien2k will only give information on what is termed the single-ion
anisotropy, but NOT on the anisotropic exchange (pseudo-dipolar)
interaction which arises if so-interaction on two neighboring ions is
treated with the Heisenberg exchange interaction as a perturbation? This
anisotropy is, of course, particularly important for spin-1/2 systems like
Cu2+ where the single-ion anisotropy vanishes.

Best regards,

Martin
 

-- 
Dr. Martin Pieper
Karl-Franzens University
Experimentalphysik
Universit?tsplatz 5
A-8010 Graz
Austria
Tel. +43-1-58801-13132
+43-316-380-8564

[Wien] Spin Orbit Coupling and Force Minimization.

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

I know this question has been discussed several times and recently by Prof.
Blaha on force minimization; but I have a few queries on the following issue


It is known that mini_lapw cannot be run using spin orbit. So, does spin
orbit introduce some partial forces if we try to run a SCF with optimized
coordinates? I ask this question because of the fact that I am trying to
envisage Zirconium in a monoclinic lattice with eight inequivalent
positions. It is true that the well known results of Prof.Blaha on hcp
metals did not incorporate spin orbit for Zr (It is not required also). 

But I did the calculation of Zr_hcp with spin orbit and the total energy did
not change much. So I thought I would use the total energy for Zr using spin
orbit coupling. 

Now, when I do min_lapw, I get a set of optimized atomic positions. I know
that there is no monoclinic Zr lattice and just trying to find the lattice
stability. 

Since optimization of lattice parameters is more intensive, I try to do a
min_lapw and get a set of optimized atomic positions. 

So, I use the optimized atomic positions and USE spin orbit coupling and run
a SCF and get the total energy. 

Can in this way, we get the lattice stability of Zr in monoclinic lattice? 

Any Suggestions on this would be of great help. 

Thank you 

Suddhasattwa 

 

 

 

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[Wien] spin orbit coupling

[shamik chakrabarti]

Dear Wien2k users,

I have a basic question regarding spin-orbit
coupling. To implement this we set the magnetization direction (say 001) in
case .inso. My question is which magnetization is this corresponds to?

as far as I know spin-orbit spliiting occure in the core states due to the
interaction of magnetic field felt by electron in its rest frame (due to
nucleus electric field and electron motion) and the spin magnetic moment of
the electron. Any response will be appreciated. Thank you in advance.

with regards,

Shamik Chakrabarti
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[Wien] spin orbit coupling

[Gerhard Fecher]

you do not set a direction for the magnetisation, SO does not need a 
magnetization it emerges from the coupling of the large and small components of 
the Dirac equation,
you select a quantization axis.


Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamikphy at 
gmail.com]
Gesendet: Sonntag, 4. April 2010 06:51
An: A Mailing list for WIEN2k users
Betreff: [Wien] spin orbit coupling

Dear Wien2k users,

I have a basic question regarding spin-orbit 
coupling. To implement this we set the magnetization direction (say 001) in 
case .inso. My question is which magnetization is this corresponds to?

as far as I know spin-orbit spliiting occure in the core states due to the 
interaction of magnetic field felt by electron in its rest frame (due to 
nucleus electric field and electron motion) and the spin magnetic moment of the 
electron. Any response will be appreciated. Thank you in advance.

with regards,

Shamik Chakrabarti

[Wien] spin orbit coupling

[Robert Laskowski]

only magnetization along quantization axis (z component of the magnetic moment 
in this frame)
is calculated. During scf mz is converge, mx, my are not determined. From cycle 
to cycle
they are set to zero. Thus setting the direction of quantization axis is nearly
equivalent to  constraining the moment along mz. 

regards

Robert

On Sunday 04 April 2010, Gerhard Fecher wrote:
 you do not set a direction for the magnetisation, SO does not need a 
 magnetization it emerges from the coupling of the large and small components 
 of the Dirac equation,
 you select a quantization axis.
 
 
 Ciao
 Gerhard
 
 
 Dr. Gerhard H. Fecher
 Institut of Inorganic and Analytical Chemistry
 Johannes Gutenberg - University
 55099 Mainz
 
 Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
 zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamikphy at 
 gmail.com]
 Gesendet: Sonntag, 4. April 2010 06:51
 An: A Mailing list for WIEN2k users
 Betreff: [Wien] spin orbit coupling
 
 Dear Wien2k users,
 
 I have a basic question regarding spin-orbit 
 coupling. To implement this we set the magnetization direction (say 001) in 
 case .inso. My question is which magnetization is this corresponds to?
 
 as far as I know spin-orbit spliiting occure in the core states due to the 
 interaction of magnetic field felt by electron in its rest frame (due to 
 nucleus electric field and electron motion) and the spin magnetic moment of 
 the electron. Any response will be appreciated. Thank you in advance.
 
 with regards,
 
 Shamik Chakrabarti
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 
 


-- 
Dr Robert Laskowski

Vienna University of Technology, 
Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna

tel. +43 1 58801 15675
Fax  +43 1 58801 15698

[Wien] spin orbit coupling

[shamik chakrabarti]

Dear Wien2k users,

I have a basic question regarding spin-orbit
coupling. To implement this we set the magnetization direction (say 001) in
case .inso. My question is which magnetization is this corresponds to?

as far as I know spin-orbit spliiting occure in the core states due to the
interaction of magnetic field felt by electron in its rest frame (due to
nucleus electric field and electron motion) and the spin magnetic moment of
the electron. Any response will be appreciated. Thank you in advance.

with regards,

Shamik Chakrabarti
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[Wien] spin-orbit coupling calculation

[Ray Hong]

Dear all Wien2k users,

There is a question about spin-orbit coupling calculation;
is it possible to change the strength of spin-orbital coupling in lapwso?
Any response will be appreciated. Thank you in advance.

Best regrades,
Ray Hong
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