[Wien] Problem with DOS for Fe-Pd system

[Maxim Rakitin]

Dear WIEN2k users,

I have a problem with DOS for Fe-Pd system. Namely, I got null values 
for all tot, s, p, d, d-eg, d-t2g, f orbitals, and it seems very strange 
for me. Calculations of pure Fe gave me correct DOS states. Moreover, I 
got reasonable results of DOS for Fe-H-Pd system.

I performed spin-polarized calculation of Fe53Pd bcc system (see 
attached Fe53Pd.struct file (after minimization)). I used GGA-PBE96 XC 
potential., RKmax=8.75, size of k-mesh was 24 (4 irreducible k-points). 
SCF cycle was started by the following command: *min -j "runsp_lapw -p 
-I -ec 0.0001 -cc 0.001 -fc 1.0 -i 200"*, after it minimization 
completed successfully. Then I ran the following commands to generate 
*.qtl* files: *x lapw2 -p -c -qtl -up* and *x lapw2 -p -c -qtl -dn*, 
created Fe53Pd.int file (see in attachment) and ran *x tetra -c 
-up/-dn*. After it I got Fe53Pd.dosXup/dn files with 0. values 
for all states. I don't know where the problem came from, maybe I don't 
have proper *.vector* files in $SCRATCH directory. I've already tried to 
rerun *x lapw1 -p -c -up/-dn* and then *x lapw2 -p -c -qtl -up/-dn*, but 
the result was the same.

Could anyone suggest me what to do to get correct DOS? Do I need to 
provide any other input/output file? Any help will be really 
appreciated. Thanks in advance.
*_
Environment:_*
*WIEN2k version:* WIEN2k_08.3 (Release 18/9/2008)
*Machine type:* cluster with Infiniband interconnect and Torque batch system
*OS type:* Linux version 2.6.16.54-0.2.5-smp (geeko at buildhost) (gcc 
version 4.1.2 20070115 (prerelease) (SUSE Linux)) #1 SMP Mon Jan 21 
13:29:51 UTC 2008
*Fortran compiler:* 10.1.015
*MKL libraries:* 10.0.3.020 (em64t)

-- 
Best regards,
Maxim Rakitin
South Ural State University,
Chelyabinsk, Russia
email:rms85 at physics.susu.ac.ru
web:http://www.susu.ac.ru

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[Wien] Problem with DOS for Fe-Pd system

[潘登]

Could you give us the .qtlup/dn files? That is related with the .int file.
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[Wien] Problem with DOS for Fe-Pd system

[Peter Blaha]

I checked the qtl file you sent.

You do not have any "band-dispersion", i.e. all 4 k-points in the file have
identical energies. E.g.:

...
  BAND: 236
0.48370  1 0.035550.00938 0.00117 0.02500 0.0 0.02500 0.0
  ...
0.48370 54 0.005860.00349 0.0 0.00237 0.0 0.00237 0.0
0.48370 55 0.49372
0.48370  1 0.035550.00938 0.00117 0.02500 0.0 0.02500 0.0
0.48370  2 0.008910.00049 0.00021 0.00820 0.00448 0.00372 0.0
  ...
0.48370 54 0.012670.00048 0.00028 0.01191 0.00244 0.00947 0.0
0.48370 55 0.49372
0.48370  1 0.035550.00938 0.00117 0.02500 0.0 0.02500 0.0
0.48370  2 0.008920.00049 0.00021 0.00821 0.00448 0.00373 0.0
  ...
0.48370 54 0.012670.00048 0.00028 0.01191 0.00244 0.00947 0.0
0.48370 55 0.49372
0.48370  1 0.035550.00938 0.00117 0.02500 0.0 0.02500 0.0
0.48370  2 0.008920.00049 0.00021 0.00821 0.00448 0.00373 0.0
  ...

When all k-pints have identical energies, the DOS consists of "delta-peaks" at
those energies and since your DOS energy-mesh usually does not coincide with 
any of those
eigenvalues, you find only zero DOS. (You can see in case.outputt that the 
integrated DOS
properly increases whenever an eigenvalue was covered).

Check case.output1up*. Are the eigenvalues the same ? Do they agree with the
eigenvalues listed in case.qtlup ? Do the k-points agree with case.klist ?
Check case.klist: do you have 4 times the same k-point ?

In any case. the DOS will be crude. You are using a 3x3x3 supercell, but 
probably have
only a 2x2x2 k-mesh. This is equivalent to a bcc-Fe calculation with only 6x6x6 
k-points,
which is certainly not sufficient.

PS: Next WIEW2k release will have an option to get a DOS with just ONE k-point 
using
a broadening scheme. But be aware of the fact, that this DOS could be "lousy" 
unless
you have really large cells and depends a lot on the broadening parameters.

Maxim Rakitin schrieb:
> Dear WIEN2k users,
> 
> I have a problem with DOS for Fe-Pd system. Namely, I got null values 
> for all tot, s, p, d, d-eg, d-t2g, f orbitals, and it seems very strange 
> for me. Calculations of pure Fe gave me correct DOS states. Moreover, I 
> got reasonable results of DOS for Fe-H-Pd system.
> 
> I performed spin-polarized calculation of Fe53Pd bcc system (see 
> attached Fe53Pd.struct file (after minimization)). I used GGA-PBE96 XC 
> potential., RKmax=8.75, size of k-mesh was 24 (4 irreducible k-points). 
> SCF cycle was started by the following command: *min -j "runsp_lapw -p 
> -I -ec 0.0001 -cc 0.001 -fc 1.0 -i 200"*, after it minimization 
> completed successfully. Then I ran the following commands to generate 
> *.qtl* files: *x lapw2 -p -c -qtl -up* and *x lapw2 -p -c -qtl -dn*, 
> created Fe53Pd.int file (see in attachment) and ran *x tetra -c 
> -up/-dn*. After it I got Fe53Pd.dosXup/dn files with 0. values 
> for all states. I don't know where the problem came from, maybe I don't 
> have proper *.vector* files in $SCRATCH directory. I've already tried to 
> rerun *x lapw1 -p -c -up/-dn* and then *x lapw2 -p -c -qtl -up/-dn*, but 
> the result was the same.
> 
> Could anyone suggest me what to do to get correct DOS? Do I need to 
> provide any other input/output file? Any help will be really 
> appreciated. Thanks in advance.
> *_
> Environment:_*
> *WIEN2k version:* WIEN2k_08.3 (Release 18/9/2008)
> *Machine type:* cluster with Infiniband interconnect and Torque batch system
> *OS type:* Linux version 2.6.16.54-0.2.5-smp (geeko at buildhost) (gcc 
> version 4.1.2 20070115 (prerelease) (SUSE Linux)) #1 SMP Mon Jan 21 
> 13:29:51 UTC 2008
> *Fortran compiler:* 10.1.015
> *MKL libraries:* 10.0.3.020 (em64t)
> 
> -- 
> Best regards,
>Maxim Rakitin
>South Ural State University,
>Chelyabinsk, Russia
>email: rms85 at physics.susu.ac.ru
>web: http://www.susu.ac.ru
> 
> 
> 
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-
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] Problem with DOS for Fe-Pd system

[Maxim Rakitin]

Dear Prof. Blaha,

Thank you for your review. I'll check the files you mentioned and let 
you know the result.

One thing I'd like to note: I use 24 k-points with inversion, so there 
are only 4 irreducible k-points. Does it mean that my system is 
equivalent to bcc-Fe (1 atom) calculation with 54*24 k-points?

And one question: what should I do to resolve the problem? Do I need to 
increase size of k-mesh only?

Thanks.

Best regards,
Maxim Rakitin
South Ural State University,
Chelyabinsk, Russia
email: rms85 at physics.susu.ac.ru
web: http://www.susu.ac.ru

22.04.2010 13:09, Peter Blaha ?:
> I checked the qtl file you sent.
>
> You do not have any "band-dispersion", i.e. all 4 k-points in the file 
> have
> identical energies. E.g.:
>
> ...
> BAND: 236
> 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.0 0.02500 0.0
> ...
> 0.48370 54 0.00586 0.00349 0.0 0.00237 0.0 0.00237 0.0
> 0.48370 55 0.49372
> 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.0 0.02500 0.0
> 0.48370 2 0.00891 0.00049 0.00021 0.00820 0.00448 0.00372 0.0
> ...
> 0.48370 54 0.01267 0.00048 0.00028 0.01191 0.00244 0.00947 0.0
> 0.48370 55 0.49372
> 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.0 0.02500 0.0
> 0.48370 2 0.00892 0.00049 0.00021 0.00821 0.00448 0.00373 0.0
> ...
> 0.48370 54 0.01267 0.00048 0.00028 0.01191 0.00244 0.00947 0.0
> 0.48370 55 0.49372
> 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.0 0.02500 0.0
> 0.48370 2 0.00892 0.00049 0.00021 0.00821 0.00448 0.00373 0.0
> ...
>
> When all k-pints have identical energies, the DOS consists of 
> "delta-peaks" at
> those energies and since your DOS energy-mesh usually does not 
> coincide with any of those
> eigenvalues, you find only zero DOS. (You can see in case.outputt that 
> the integrated DOS
> properly increases whenever an eigenvalue was covered).
>
> Check case.output1up*. Are the eigenvalues the same ? Do they agree 
> with the
> eigenvalues listed in case.qtlup ? Do the k-points agree with 
> case.klist ?
> Check case.klist: do you have 4 times the same k-point ?
>
> In any case. the DOS will be crude. You are using a 3x3x3 supercell, 
> but probably have
> only a 2x2x2 k-mesh. This is equivalent to a bcc-Fe calculation with 
> only 6x6x6 k-points,
> which is certainly not sufficient.
>
> PS: Next WIEW2k release will have an option to get a DOS with just ONE 
> k-point using
> a broadening scheme. But be aware of the fact, that this DOS could be 
> "lousy" unless
> you have really large cells and depends a lot on the broadening 
> parameters.
>
> Maxim Rakitin schrieb:
>> Dear WIEN2k users,
>>
>> I have a problem with DOS for Fe-Pd system. Namely, I got null values 
>> for all tot, s, p, d, d-eg, d-t2g, f orbitals, and it seems very 
>> strange for me. Calculations of pure Fe gave me correct DOS states. 
>> Moreover, I got reasonable results of DOS for Fe-H-Pd system.
>>
>> I performed spin-polarized calculation of Fe53Pd bcc system (see 
>> attached Fe53Pd.struct file (after minimization)). I used GGA-PBE96 
>> XC potential., RKmax=8.75, size of k-mesh was 24 (4 irreducible 
>> k-points). SCF cycle was started by the following command: *min -j 
>> "runsp_lapw -p -I -ec 0.0001 -cc 0.001 -fc 1.0 -i 200"*, after it 
>> minimization completed successfully. Then I ran the following 
>> commands to generate *.qtl* files: *x lapw2 -p -c -qtl -up* and *x 
>> lapw2 -p -c -qtl -dn*, created Fe53Pd.int file (see in attachment) 
>> and ran *x tetra -c -up/-dn*. After it I got Fe53Pd.dosXup/dn files 
>> with 0. values for all states. I don't know where the problem 
>> came from, maybe I don't have proper *.vector* files in $SCRATCH 
>> directory. I've already tried to rerun *x lapw1 -p -c -up/-dn* and 
>> then *x lapw2 -p -c -qtl -up/-dn*, but the result was the same.
>>
>> Could anyone suggest me what to do to get correct DOS? Do I need to 
>> provide any other input/output file? Any help will be really 
>> appreciated. Thanks in advance.
>> *_
>> Environment:_*
>> *WIEN2k version:* WIEN2k_08.3 (Release 18/9/2008)
>> *Machine type:* cluster with Infiniband interconnect and Torque batch 
>> system
>> *OS type:* Linux version 2.6.16.54-0.2.5-smp (geeko at buildhost) (gcc 
>> version 4.1.2 20070115 (prerelease) (SUSE Linux)) #1 SMP Mon Jan 21 
>> 13:29:51 UTC 2008
>> *Fortran compiler:* 10.1.015
>> *MKL libraries:* 10.0.3.020 (em64t)
>>
>> -- 
>> Best regards,
>> Maxim Rakitin
>> South Ural State University,
>> Chelyabinsk, Russia
>> email: rms85 at physics.susu.ac.ru
>> web: http://www.susu.ac.ru
>>
>>
>> 
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

[Wien] Problem with DOS for Fe-Pd system

[Maxim Rakitin]

Dear Prof. Blaha,

Please see my answers on your questions below:

PB> Check case.output1up*. Are the eigenvalues the same ?
MR> I checked case.output1up_1 file. There are 4 blocks of eigenvalues, 
and all values are different. Please see the file in attached archive 
for further analysis.

PB> Do they agree with the eigenvalues listed in case.qtlup ?
MR> Yes, I compared eigenvalues for the 1st k-point with ones in 
case.qtlup file. I hope this is right for other 3 k-points.

PB> Do the k-points agree with case.klist ?
MR> Yes, they do agree. I have the following in case.output1up_1:
 K=   0.25000   0.25000   0.250001
 K=   0.25000   0.25000   0.750002
 K=   0.25000   0.75000   0.250003
 K=   0.25000   0.75000   0.750004
and case.klist file contains the following:
  1 1 1 1 4  2.0 -7.0  
1.524 k, div: (  2  2  2)
  2 1 1 3 4  2.0
  3 1 3 1 4  2.0
  4 1 3 3 4  2.0
END

PB> Check case.klist: do you have 4 times the same k-point ?
MR> No. As you can see in my previous answer, all 4 k-points are unique.

Also please answer my questions in my previous mail.

Thanks a lot.

P.S. I've started this calculation with 64 k-points, maybe this can fix 
the problem. What do you think about it?

Best regards,
Maxim Rakitin
South Ural State University,
76 Lenin av., Chelyabinsk, Russia, 454080
Email:rms85 at mail.ru
Web:http://www.susu.ac.ru


22.04.2010 13:36, Maxim Rakitin ?:
> Dear Prof. Blaha,
>
> Thank you for your review. I'll check the files you mentioned and let 
> you know the result.
>
> One thing I'd like to note: I use 24 k-points with inversion, so there 
> are only 4 irreducible k-points. Does it mean that my system is 
> equivalent to bcc-Fe (1 atom) calculation with 54*24 k-points?
>
> And one question: what should I do to resolve the problem? Do I need 
> to increase size of k-mesh only?
>
> Thanks.
>
> Best regards,
>Maxim Rakitin
>South Ural State University,
>Chelyabinsk, Russia
>email: rms85 at physics.susu.ac.ru
>web: http://www.susu.ac.ru
>
> 22.04.2010 13:09, Peter Blaha ?:
>> I checked the qtl file you sent.
>>
>> You do not have any "band-dispersion", i.e. all 4 k-points in the 
>> file have
>> identical energies. E.g.:
>>
>> ...
>> BAND: 236
>> 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.0 0.02500 0.0
>> ...
>> 0.48370 54 0.00586 0.00349 0.0 0.00237 0.0 0.00237 0.0
>> 0.48370 55 0.49372
>> 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.0 0.02500 0.0
>> 0.48370 2 0.00891 0.00049 0.00021 0.00820 0.00448 0.00372 0.0
>> ...
>> 0.48370 54 0.01267 0.00048 0.00028 0.01191 0.00244 0.00947 0.0
>> 0.48370 55 0.49372
>> 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.0 0.02500 0.0
>> 0.48370 2 0.00892 0.00049 0.00021 0.00821 0.00448 0.00373 0.0
>> ...
>> 0.48370 54 0.01267 0.00048 0.00028 0.01191 0.00244 0.00947 0.0
>> 0.48370 55 0.49372
>> 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.0 0.02500 0.0
>> 0.48370 2 0.00892 0.00049 0.00021 0.00821 0.00448 0.00373 0.0
>> ...
>>
>> When all k-pints have identical energies, the DOS consists of 
>> "delta-peaks" at
>> those energies and since your DOS energy-mesh usually does not 
>> coincide with any of those
>> eigenvalues, you find only zero DOS. (You can see in case.outputt 
>> that the integrated DOS
>> properly increases whenever an eigenvalue was covered).
>>
>> Check case.output1up*. Are the eigenvalues the same ? Do they agree 
>> with the
>> eigenvalues listed in case.qtlup ? Do the k-points agree with 
>> case.klist ?
>> Check case.klist: do you have 4 times the same k-point ?
>>
>> In any case. the DOS will be crude. You are using a 3x3x3 supercell, 
>> but probably have
>> only a 2x2x2 k-mesh. This is equivalent to a bcc-Fe calculation with 
>> only 6x6x6 k-points,
>> which is certainly not sufficient.
>>
>> PS: Next WIEW2k release will have an option to get a DOS with just 
>> ONE k-point using
>> a broadening scheme. But be aware of the fact, that this DOS could be 
>> "lousy" unless
>> you have really large cells and depends a lot on the broadening 
>> parameters.
>>
>> Maxim Rakitin schrieb:
>>> Dear WIEN2k users,
>>>
>>> I have a problem with DOS for Fe-Pd system. Namely, I got null 
>>> values for all tot, s, p, d, d-eg, d-t2g, f orbitals, and it seems 
>>> very strange for me. Calculations of pure Fe gave me correct DOS 
>>> states. Moreover, I got reasonable results of DOS for Fe-H-Pd system.
>>>
>>> I performed spin-polarized calculation of Fe53Pd bcc system (see 
>>> attached Fe53Pd.struct file (after minimization)). I used GGA-PBE96 
>>> XC potential., RKmax=8.75, size of k-mesh was 24 (4 irreducible 
>>> k-points). SCF cycle was started by the following command: *min -j 
>>> "runsp_lapw -p -I -ec 0.0001 -cc 0.0

[Wien] Problem with DOS for Fe-Pd system

[Peter Blaha]

Your k-mesh is wrong.
All 4 k-points are "the same" and thus of course the eigenvalues are identical.
 > K=   0.25000   0.25000   0.250001
 > K=   0.25000   0.25000   0.750002
You have a simple cubic lattice with inversion, rotations and "mirror planes".
Hence you can subtract (0,0,1) from the second k-point and after mirroring z
you come to the coordinates of the first k-point.

Make sure you case.struct file is correct and contains the correct symmetry 
operations, and
no warnings in case.outputs. You should still have 48 operations! Rerun   x 
kgen.
with 24 k-points as input it gives only 1 (shifted) k-point.


Maxim Rakitin schrieb:
> Dear Prof. Blaha,
> 
> Please see my answers on your questions below:
> 
> PB> Check case.output1up*. Are the eigenvalues the same ?
> MR> I checked case.output1up_1 file. There are 4 blocks of eigenvalues, 
> and all values are different. Please see the file in attached archive 
> for further analysis.
> 
> PB> Do they agree with the eigenvalues listed in case.qtlup ?
> MR> Yes, I compared eigenvalues for the 1st k-point with ones in 
> case.qtlup file. I hope this is right for other 3 k-points.
> 
> PB> Do the k-points agree with case.klist ?
> MR> Yes, they do agree. I have the following in case.output1up_1:
> K=   0.25000   0.25000   0.250001
> K=   0.25000   0.25000   0.750002
> K=   0.25000   0.75000   0.250003
> K=   0.25000   0.75000   0.750004
> and case.klist file contains the following:
>  1 1 1 1 4  2.0 -7.0  1.5
> 24 k, div: (  2  2  2)
>  2 1 1 3 4  2.0
>  3 1 3 1 4  2.0
>  4 1 3 3 4  2.0
> END
> 
> PB> Check case.klist: do you have 4 times the same k-point ?
> MR> No. As you can see in my previous answer, all 4 k-points are unique.
> 
> Also please answer my questions in my previous mail.
> 
> Thanks a lot.
> 
> P.S. I've started this calculation with 64 k-points, maybe this can fix 
> the problem. What do you think about it?
> 
> Best regards,
>Maxim Rakitin
>South Ural State University,
>76 Lenin av., Chelyabinsk, Russia, 454080
>Email:rms85 at mail.ru
>Web:http://www.susu.ac.ru
> 
> 
> 22.04.2010 13:36, Maxim Rakitin ?:
>> Dear Prof. Blaha,
>>
>> Thank you for your review. I'll check the files you mentioned and let 
>> you know the result.
>>
>> One thing I'd like to note: I use 24 k-points with inversion, so there 
>> are only 4 irreducible k-points. Does it mean that my system is 
>> equivalent to bcc-Fe (1 atom) calculation with 54*24 k-points?
>>
>> And one question: what should I do to resolve the problem? Do I need 
>> to increase size of k-mesh only?
>>
>> Thanks.
>>
>> Best regards,
>>Maxim Rakitin
>>South Ural State University,
>>Chelyabinsk, Russia
>>email: rms85 at physics.susu.ac.ru
>>web: http://www.susu.ac.ru
>>
>> 22.04.2010 13:09, Peter Blaha ?:
>>> I checked the qtl file you sent.
>>>
>>> You do not have any "band-dispersion", i.e. all 4 k-points in the 
>>> file have
>>> identical energies. E.g.:
>>>
>>> ...
>>> BAND: 236
>>> 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.0 0.02500 0.0
>>> ...
>>> 0.48370 54 0.00586 0.00349 0.0 0.00237 0.0 0.00237 0.0
>>> 0.48370 55 0.49372
>>> 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.0 0.02500 0.0
>>> 0.48370 2 0.00891 0.00049 0.00021 0.00820 0.00448 0.00372 0.0
>>> ...
>>> 0.48370 54 0.01267 0.00048 0.00028 0.01191 0.00244 0.00947 0.0
>>> 0.48370 55 0.49372
>>> 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.0 0.02500 0.0
>>> 0.48370 2 0.00892 0.00049 0.00021 0.00821 0.00448 0.00373 0.0
>>> ...
>>> 0.48370 54 0.01267 0.00048 0.00028 0.01191 0.00244 0.00947 0.0
>>> 0.48370 55 0.49372
>>> 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.0 0.02500 0.0
>>> 0.48370 2 0.00892 0.00049 0.00021 0.00821 0.00448 0.00373 0.0
>>> ...
>>>
>>> When all k-pints have identical energies, the DOS consists of 
>>> "delta-peaks" at
>>> those energies and since your DOS energy-mesh usually does not 
>>> coincide with any of those
>>> eigenvalues, you find only zero DOS. (You can see in case.outputt 
>>> that the integrated DOS
>>> properly increases whenever an eigenvalue was covered).
>>>
>>> Check case.output1up*. Are the eigenvalues the same ? Do they agree 
>>> with the
>>> eigenvalues listed in case.qtlup ? Do the k-points agree with 
>>> case.klist ?
>>> Check case.klist: do you have 4 times the same k-point ?
>>>
>>> In any case. the DOS will be crude. You are using a 3x3x3 supercell, 
>>> but probably have
>>> only a 2x2x2 k-mesh. This is equivalent to a bcc-Fe calculation with 
>>> only 6x6x6 k-points,
>>> which is certainly not sufficient.
>>>
>>> PS: Next WIEW2k release will have an option to get a DOS with just 
>>> ONE k-point using
>>> a broadening 

[Wien] Problem with DOS for Fe-Pd system

[Maxim Rakitin]

Dear Prof. Blaha,

Thank you for your explanation. When I use x sgroup during 
initialization, I do have 48 symmetry operations, but all atoms are 
splitted in 8 groups. I need to have all inequivalent atoms, but in this 
case I have only 1 operation. There is the following information in 
case.outputs file:
...
pointgroup is 1 (neg. iatnr!!)
...
** IATNR IN STRUCT_ST CHANGED TO A NEGATIVE NUMBER **

I don't know what this means. Maybe this is the reason of the problem. 
Any thoughts?

Thanks for your help.

Best regards,
Maxim Rakitin
Postgraduate student
South Ural State University,
76 Lenin av., Chelyabinsk, Russia, 454080
Email: rms85 at mail.ru
Web: http://www.susu.ac.ru


28.04.2010 14:34, Peter Blaha ?:
> Your k-mesh is wrong.
> All 4 k-points are "the same" and thus of course the eigenvalues are 
> identical.
> > K=   0.25000   0.25000   0.250001
> > K=   0.25000   0.25000   0.750002
> You have a simple cubic lattice with inversion, rotations and "mirror 
> planes".
> Hence you can subtract (0,0,1) from the second k-point and after 
> mirroring z
> you come to the coordinates of the first k-point.
>
> Make sure you case.struct file is correct and contains the correct 
> symmetry operations, and
> no warnings in case.outputs. You should still have 48 operations! 
> Rerun   x kgen.
> with 24 k-points as input it gives only 1 (shifted) k-point.

[Wien] Problem with DOS for Fe-Pd system

[Maxim Rakitin]

  Dear Prof. Blaha and WIEN2k community,

I'm sorry that I'm posting the same problem twice, but I didn't received 
any reply on my previous email and didn't have time to sort the problem 
out a half year ago. Actually I met the same problem both for Fe53Pd and 
Fe53Ti systems.

What I need is to know how many k-points I need to have to draw DOS for 
these systems correctly. As I wrote before, I need initial struct file 
with 54 atoms (without sgroup changes).

As far as I get this number, is it possible to perform x lapw2 -qtl 
-up/-dn to get correct DOS without running of SCF cycle? I suspect that 
I can't use already existing files from the calculations with 24 
k-points. Any ideas?

Thank you in advance,
Maxim

30.04.2010 10:48, Maxim Rakitin ?:
> Dear Prof. Blaha,
>
> Thank you for your explanation. When I use x sgroup during 
> initialization, I do have 48 symmetry operations, but all atoms are 
> splitted in 8 groups. I need to have all inequivalent atoms, but in 
> this case I have only 1 operation. There is the following information 
> in case.outputs file:
> ...
> pointgroup is 1 (neg. iatnr!!)
> ...
> ** IATNR IN STRUCT_ST CHANGED TO A NEGATIVE NUMBER **
>
> I don't know what this means. Maybe this is the reason of the problem. 
> Any thoughts?
>
> Thanks for your help.
>
> Best regards,
>Maxim Rakitin
>Postgraduate student
>South Ural State University,
>76 Lenin av., Chelyabinsk, Russia, 454080
>Email: rms85 at mail.ru
>Web: http://www.susu.ac.ru
>
>
> 28.04.2010 14:34, Peter Blaha ?:
>> Your k-mesh is wrong.
>> All 4 k-points are "the same" and thus of course the eigenvalues are 
>> identical.
>> > K=   0.25000   0.25000   0.250001
>> > K=   0.25000   0.25000   0.750002
>> You have a simple cubic lattice with inversion, rotations and "mirror 
>> planes".
>> Hence you can subtract (0,0,1) from the second k-point and after 
>> mirroring z
>> you come to the coordinates of the first k-point.
>>
>> Make sure you case.struct file is correct and contains the correct 
>> symmetry operations, and
>> no warnings in case.outputs. You should still have 48 operations! 
>> Rerun   x kgen.
>> with 24 k-points as input it gives only 1 (shifted) k-point.
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

[Wien] Problem with DOS for Fe-Pd system

[Robert Laskowski]

Hi,
usually to get an elegant DOS  more k-points are required then in the scf.
Assuming your charge and potential are converged vs number of k-points.
For dos doubling this number in each direction, usually is fine. And, yes, you 
can reuse your potential, you do not need to run the scf cycle, just run kgen, 
lapw1 and lapw2 -qtl.

regards

Robert

On Friday 17 September 2010 11:37:31 Maxim Rakitin wrote:
>   Dear Prof. Blaha and WIEN2k community,
> 
> I'm sorry that I'm posting the same problem twice, but I didn't received
> any reply on my previous email and didn't have time to sort the problem
> out a half year ago. Actually I met the same problem both for Fe53Pd and
> Fe53Ti systems.
> 
> What I need is to know how many k-points I need to have to draw DOS for
> these systems correctly. As I wrote before, I need initial struct file
> with 54 atoms (without sgroup changes).
> 
> As far as I get this number, is it possible to perform x lapw2 -qtl
> -up/-dn to get correct DOS without running of SCF cycle? I suspect that
> I can't use already existing files from the calculations with 24
> k-points. Any ideas?
> 
> Thank you in advance,
> Maxim
> 
> 30.04.2010 10:48, Maxim Rakitin ?:
> > Dear Prof. Blaha,
> > 
> > Thank you for your explanation. When I use x sgroup during
> > initialization, I do have 48 symmetry operations, but all atoms are
> > splitted in 8 groups. I need to have all inequivalent atoms, but in
> > this case I have only 1 operation. There is the following information
> > in case.outputs file:
> > ...
> > pointgroup is 1 (neg. iatnr!!)
> > ...
> > ** IATNR IN STRUCT_ST CHANGED TO A NEGATIVE NUMBER **
> > 
> > I don't know what this means. Maybe this is the reason of the problem.
> > Any thoughts?
> > 
> > Thanks for your help.
> > 
> > Best regards,
> > 
> >Maxim Rakitin
> >Postgraduate student
> >South Ural State University,
> >76 Lenin av., Chelyabinsk, Russia, 454080
> >Email: rms85 at mail.ru
> >Web: http://www.susu.ac.ru
> > 
> > 28.04.2010 14:34, Peter Blaha ?:
> >> Your k-mesh is wrong.
> >> All 4 k-points are "the same" and thus of course the eigenvalues are
> >> identical.
> >> 
> >> > K=   0.25000   0.25000   0.250001
> >> > K=   0.25000   0.25000   0.750002
> >> 
> >> You have a simple cubic lattice with inversion, rotations and "mirror
> >> planes".
> >> Hence you can subtract (0,0,1) from the second k-point and after
> >> mirroring z
> >> you come to the coordinates of the first k-point.
> >> 
> >> Make sure you case.struct file is correct and contains the correct
> >> symmetry operations, and
> >> no warnings in case.outputs. You should still have 48 operations!
> >> Rerun   x kgen.
> >> with 24 k-points as input it gives only 1 (shifted) k-point.
> > 
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> ___
> 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, Austria
tel. +43 1 58801 15675   Fax  +43 1 58801 15698

[Wien] Problem with DOS for Fe-Pd system

[Maxim Rakitin]

  Dear Robert,

Thank you for such quick reply, I've increased the number of k-points to 
4x4x4, so there are 32 irreducible k-points now (with shift):
  1 1 1 1 8  2.0 -7.0  
1.564 k, div: (  4  4  4)
  2 1 1 3 8  2.0
  3 1 1 5 8  2.0
  4 1 1 7 8  2.0
  5 1 3 1 8  2.0
  6 1 3 3 8  2.0
  7 1 3 5 8  2.0
  8 1 3 7 8  2.0
  9 1 5 1 8  2.0
 10 1 5 3 8  2.0
 11 1 5 5 8  2.0
 12 1 5 7 8  2.0
 13 1 7 1 8  2.0
 14 1 7 3 8  2.0
 15 1 7 5 8  2.0
 16 1 7 7 8  2.0
 17 3 1 1 8  2.0
 18 3 1 3 8  2.0
 19 3 1 5 8  2.0
 20 3 1 7 8  2.0
 21 3 3 1 8  2.0
 22 3 3 3 8  2.0
 23 3 3 5 8  2.0
 24 3 3 7 8  2.0
 25 3 5 1 8  2.0
 26 3 5 3 8  2.0
 27 3 5 5 8  2.0
 28 3 5 7 8  2.0
 29 3 7 1 8  2.0
 30 3 7 3 8  2.0
 31 3 7 5 8  2.0
 32 3 7 7 8  2.0
Could you please say whether they are correct and not double each other?

Thank you for your help!
Maxim

17.09.2010 15:49, Robert Laskowski ?:
> Hi,
> usually to get an elegant DOS  more k-points are required then in the scf.
> Assuming your charge and potential are converged vs number of k-points.
> For dos doubling this number in each direction, usually is fine. And, yes, you
> can reuse your potential, you do not need to run the scf cycle, just run kgen,
> lapw1 and lapw2 -qtl.
>
> regards
>
> Robert

[Wien] Problem with DOS for Fe-Pd system

[Robert Laskowski]

Hi,
if you did it with kgen, there is no reason not to trust the list, actual 
number in IBZ depends on symmetry operations you have. 

regards

Robert

On Friday 17 September 2010 12:18:58 Maxim Rakitin wrote:
>   Dear Robert,
> 
> Thank you for such quick reply, I've increased the number of k-points to
> 4x4x4, so there are 32 irreducible k-points now (with shift):
>   1 1 1 1 8  2.0 -7.0
> 1.564 k, div: (  4  4  4)
>   2 1 1 3 8  2.0
>   3 1 1 5 8  2.0
>   4 1 1 7 8  2.0
>   5 1 3 1 8  2.0
>   6 1 3 3 8  2.0
>   7 1 3 5 8  2.0
>   8 1 3 7 8  2.0
>   9 1 5 1 8  2.0
>  10 1 5 3 8  2.0
>  11 1 5 5 8  2.0
>  12 1 5 7 8  2.0
>  13 1 7 1 8  2.0
>  14 1 7 3 8  2.0
>  15 1 7 5 8  2.0
>  16 1 7 7 8  2.0
>  17 3 1 1 8  2.0
>  18 3 1 3 8  2.0
>  19 3 1 5 8  2.0
>  20 3 1 7 8  2.0
>  21 3 3 1 8  2.0
>  22 3 3 3 8  2.0
>  23 3 3 5 8  2.0
>  24 3 3 7 8  2.0
>  25 3 5 1 8  2.0
>  26 3 5 3 8  2.0
>  27 3 5 5 8  2.0
>  28 3 5 7 8  2.0
>  29 3 7 1 8  2.0
>  30 3 7 3 8  2.0
>  31 3 7 5 8  2.0
>  32 3 7 7 8  2.0
> Could you please say whether they are correct and not double each other?
> 
> Thank you for your help!
> Maxim
> 
> 17.09.2010 15:49, Robert Laskowski ?:
> > Hi,
> > usually to get an elegant DOS  more k-points are required then in the
> > scf. Assuming your charge and potential are converged vs number of
> > k-points. For dos doubling this number in each direction, usually is
> > fine. And, yes, you can reuse your potential, you do not need to run the
> > scf cycle, just run kgen, lapw1 and lapw2 -qtl.
> > 
> > regards
> > 
> > Robert
> 
> ___
> 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, Austria
tel. +43 1 58801 15675   Fax  +43 1 58801 15698

[Wien] Problem with DOS for Fe-Pd system

[Maxim Rakitin]

  Hi Robert,

Thank you for your support. The problem is solved now. I got fine graphs 
for Ti and Fe DOS.

Best regards,
Maxim Rakitin

17.09.2010 17:56, Robert Laskowski ?:
> Hi,
> if you did it with kgen, there is no reason not to trust the list, actual
> number in IBZ depends on symmetry operations you have.
>
> regards
>
> Robert
>
> On Friday 17 September 2010 12:18:58 Maxim Rakitin wrote:
>>Dear Robert,
>>
>> Thank you for such quick reply, I've increased the number of k-points to
>> 4x4x4, so there are 32 irreducible k-points now (with shift):
>>1 1 1 1 8  2.0 -7.0
>> 1.564 k, div: (  4  4  4)
>>2 1 1 3 8  2.0
>>3 1 1 5 8  2.0
>>4 1 1 7 8  2.0
>>5 1 3 1 8  2.0
>>6 1 3 3 8  2.0
>>7 1 3 5 8  2.0
>>8 1 3 7 8  2.0
>>9 1 5 1 8  2.0
>>   10 1 5 3 8  2.0
>>   11 1 5 5 8  2.0
>>   12 1 5 7 8  2.0
>>   13 1 7 1 8  2.0
>>   14 1 7 3 8  2.0
>>   15 1 7 5 8  2.0
>>   16 1 7 7 8  2.0
>>   17 3 1 1 8  2.0
>>   18 3 1 3 8  2.0
>>   19 3 1 5 8  2.0
>>   20 3 1 7 8  2.0
>>   21 3 3 1 8  2.0
>>   22 3 3 3 8  2.0
>>   23 3 3 5 8  2.0
>>   24 3 3 7 8  2.0
>>   25 3 5 1 8  2.0
>>   26 3 5 3 8  2.0
>>   27 3 5 5 8  2.0
>>   28 3 5 7 8  2.0
>>   29 3 7 1 8  2.0
>>   30 3 7 3 8  2.0
>>   31 3 7 5 8  2.0
>>   32 3 7 7 8  2.0
>> Could you please say whether they are correct and not double each other?
>>
>> Thank you for your help!
>> Maxim
>>
>> 17.09.2010 15:49, Robert Laskowski ?:
>>> Hi,
>>> usually to get an elegant DOS  more k-points are required then in the
>>> scf. Assuming your charge and potential are converged vs number of
>>> k-points. For dos doubling this number in each direction, usually is
>>> fine. And, yes, you can reuse your potential, you do not need to run the
>>> scf cycle, just run kgen, lapw1 and lapw2 -qtl.
>>>
>>> regards
>>>
>>> Robert
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien