[Wien] Some questions about mstar code

2020-12-02 Thread Majid Yazdani 
Dear Wien2k users and authors

My research area is DFT and I work with Wien2k code. Now, I need to
calculate the effective masses of my cases under study. For this, I
download and install the mstar code based on
https://github.com/rubel75/mstar. I use the combination of this code and
Wien2k19.2.

To learn the details of this cod, I read your interesting paper related to
this code [Comp. Phys. Commun. 107648 (2020)
]. Based on this paper the
m0/m*ij components are grouped by k point index and then by band index.
Moreover, in the paper is noted that the kpoint index for Gamma point for
GaAs case is 13.

I have some questions about the output files of the mstar code. Could you
help me to find the answers to these questions, please?

1)  How the kpoint index (KP) of each k-point (for example Gamma, X, or
L point) is determined? (As is 13 for Gamma in GaAs)

2)  Which KP should be considered for calculating the effective mass
components of valence and conduction bands?

Thank you so much for your help.
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[Wien] KP in mstar output files

2020-12-02 Thread Majid Yazdani 
Dear Wien2k authors and users
I try to calculate the effective mass tensor using the mstar code [Comp.
Phys. Commun. 107648 (2020) <https://doi.org/10.1016/j.cpc.2020.107648> ]
I downloaded and installed this code using the [
https://github.com/rubel75/mstar] successfully.
I also performed the GaAs calculations which is explained in the Comp.
Phys. Commun. 107648 (2020) <https://doi.org/10.1016/j.cpc.2020.107648>
paper as an example. The results of this code are grouped by k-point index
(KP) and then by the band index. Based on the band
structure calculations the VBM and CBM of GaAs structure are at the Gamma
point. It is noted in the paper that the KP of the Gamma point is 13 and
this KP should be considered.
I have two questions:
1) How is the number of a kpoint index (for example gamma or L) determined?
2) Which k-point index should be considered for calculating the electron
and hole effective masses?
Thanks,
Majid Yazdani-Kachoei


-- 
Majid Yazdani-Kachoei,
Graduate Ph.D. student of Physics
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
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Re: [Wien] Band structure calculations using WIENncm code

2018-01-30 Thread Majid Yazdani 
Dear Marcelo
Thank you so much for your reply.
I downloaded and watched the video you sent via link. This video explains
the band structure calculations using WIEN2k code, not WIENncm. Are the
band structure calculations in WIENncm the same as WIEN2k?
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[Wien] Band structure calculations using WIENncm code

2018-01-29 Thread Majid Yazdani 
​
Dear all
I compiled the WIENncm ​code using the ifort11 successfully.
I also performed the scf  and density of states calculations using this
code.
Now I'm trying to do the band structure calcuations using WIENncm ​code.
But, I don't  know how to do it.
​I studied the user guide of this code and searched the mailing list, but I
cannot find anything about the band structure calculations.
Could you  explain me the band structure plotting with WIENncm code, step
by step, please?

Best regards
​M. Yazdani-Kachoei​
​

-- 
Majid Yazdani Kachoei,
PhD scholar of Physics
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
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Re: [Wien] range of Coulomb and XC potentials

2016-02-18 Thread Majid Yazdani 
Dear Prof. Tran
Thanks very much

On Thu, Feb 18, 2016 at 5:06 PM, <t...@theochem.tuwien.ac.at> wrote:

> With the onsite hybrids (-eece):
>
> -In the interstitial region, case.r2v contains the total
>  XC potential since the hybrid method is not applied in this region.
>
> -Inside the spheres, case.r2v does not contain the hybrid term coming from
>  E_{x}^{HF}-E_{x}^{semilocal} (see formula in Sec. 4.5.7 of the UG).
>  This additional term missing in case.r2v should be small because it is
>  multiplied by alpha=0.2 and there is some cancellation between the
>  HF and semilocal components. In addition, this hybrid term in the
>  potential is applied only to electrons of a given angular momentum
>  (d or f), whil it zero for the other electrons.
>
> F. Tran
>
>
> On Thu, 18 Feb 2016, Majid Yazdani wrote:
>
> Dear Prof. Blaha
>> Thanks very much for you reply. > Only one word of warning: For a
>> hybid-functional like B3PW91, there is an additional orbital dependent
>> HF-potential, which is of course NOT plotted in your procedure (and which
>> cannot be plotted directly in WIEN2k).
>> Is there any way to know the portion of additional orbital dependent
>> HF-potential?Is this portion high or small?
>>
>>
>> On Thu, Feb 18, 2016 at 11:24 AM, Peter Blaha <
>> pbl...@theochem.tuwien.ac.at>
>> wrote:
>>   Your procedure is fine, at least for semilocal potentials (LDA,
>>   GGA).
>>
>>   V-coul is much larger near the atomic cores, but far from the
>>   nucleii in the interstitial region Vxc and Vcoul have the same
>>   order of magnitude.
>>
>>   Only one word of warning: For a hybid-functional like B3PW91,
>>   there is an additional orbital dependent HF-potential, which is
>>   of course NOT plotted in your procedure (and which cannot be
>>   plotted directly in WIEN2k).
>>
>>   On 02/17/2016 06:55 PM, Majid Yazdani wrote:
>> Dear Wien2k authors and users
>>
>> I’m interested to calculate total, Coulomb, and XC
>> potential using
>> wien2k code. I performed the scf calculations using
>> B3PW91 with
>> alpha=0.2 using following command:
>>
>>
>>
>> I expected that the range of Coulomb potential must
>> be very higher than
>> XC potential and XC term is very little. However,
>> after potential
>> calculations I saw that between atoms the range of
>> Coulomb potential is
>> very close to XC potential.  A small positive
>> Coulomb potential and
>> small negative XC potential leads to the very small
>> negative total
>> potential.
>>
>> Could you help me please to know that whether are my
>> calculations true
>> or not?
>>
>> Is this correct that XC and Coulomb terms are in the
>> same range?
>>
>>
>>
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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/staff/tc_group_e.php
>>
>> --
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>>
>>
>>
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Re: [Wien] range of Coulomb and XC potentials

2016-02-18 Thread Majid Yazdani 
Dear Prof. Blaha
Thanks very much for you reply.
> Only one word of warning: For a hybid-functional like B3PW91, there is an
additional orbital dependent HF-potential, which is of course NOT plotted
in your procedure (and which cannot be plotted directly in WIEN2k).
Is there any way to know the portion of additional orbital dependent
HF-potential?
Is this portion high or small?

On Thu, Feb 18, 2016 at 11:24 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at>
wrote:

> Your procedure is fine, at least for semilocal potentials (LDA, GGA).
>
> V-coul is much larger near the atomic cores, but far from the nucleii in
> the interstitial region Vxc and Vcoul have the same order of magnitude.
>
> Only one word of warning: For a hybid-functional like B3PW91, there is an
> additional orbital dependent HF-potential, which is of course NOT plotted
> in your procedure (and which cannot be plotted directly in WIEN2k).
>
> On 02/17/2016 06:55 PM, Majid Yazdani wrote:
>
>> Dear Wien2k authors and users
>>
>> I’m interested to calculate total, Coulomb, and XC potential using
>> wien2k code. I performed the scf calculations using B3PW91 with
>> alpha=0.2 using following command:
>>
>>
>
>> I expected that the range of Coulomb potential must be very higher than
>> XC potential and XC term is very little. However, after potential
>> calculations I saw that between atoms the range of Coulomb potential is
>> very close to XC potential.  A small positive Coulomb potential and
>> small negative XC potential leads to the very small negative total
>> potential.
>>
>> Could you help me please to know that whether are my calculations true
>> or not?
>>
>> Is this correct that XC and Coulomb terms are in the same range?
>>
>>
>>
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>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>   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/staff/tc_group_e.php
> --
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[Wien] range of Coulomb and XC potentials

2016-02-17 Thread Majid Yazdani 
Dear Wien2k authors and users

I’m interested to calculate total, Coulomb, and XC potential using wien2k
code. I performed the scf calculations using B3PW91 with alpha=0.2 using
following command:

runsp_lapw -p -so -eece -in1ef -i 900 -cc 0.1

Then I used lapw5 to calculate the potentials using the following case.in5:

0   01000  1000

1000   01000  1000

   010001000  1000

3 2 3

1000 1000

RHO ADD

ATU VAL NODEBUG

ORTHO

Then I used x lapw5 –d command and edit the lapw5.def as follows and run
lapw5 lapw5.def

For total potential:

5 ,'Case.in5', 'old','formatted',0

6 ,'Case.output5',   'unknown','formatted',0

8 ,'Case.struct','old','formatted',0

9 ,'Case.vtotal','old','formatted',0

10,'Case.tmp',   'unknown','unformatted',0

11,'Case.vtotaldn',  'unknown','formatted',0

12,'Case.sigma', 'unknown','formatted',0

20,'Case.rho_onedim','unknown','formatted',0

21,'Case.rho',   'unknown','formatted',0


For Coulomb potential:

5 ,'Case.in5', 'old','formatted',0

6 ,'Case.output5',   'unknown','formatted',0

8 ,'Case.struct','old','formatted',0

9 ,'Case.vcoul','old','formatted',0

10,'Case.tmp',   'unknown','unformatted',0

11,'Case.vcoul',  'unknown','formatted',0

12,'Case.sigma', 'unknown','formatted',0

20,'Case.rho_onedim','unknown','formatted',0

21,'Case.rho',   'unknown','formatted',0


And for XC potential:

5 ,'Case.in5', 'old','formatted',0

6 ,'Case.output5',   'unknown','formatted',0

8 ,'Case.struct','old','formatted',0

9 ,'Case.r2v','old','formatted',0

10,'Case.tmp',   'unknown','unformatted',0

11,'Case.r2vdn',  'unknown','formatted',0

12,'Case.sigma', 'unknown','formatted',0

20,'Case.rho_onedim','unknown','formatted',0

21,'Case.rho',   'unknown','formatted',0

I expected that the range of Coulomb potential must be very higher than XC
potential and XC term is very little. However, after potential calculations
I saw that between atoms the range of Coulomb potential is very close to XC
potential.  A small positive Coulomb potential and small negative XC
potential leads to the very small negative total potential.

Could you help me please to know that whether are my calculations true or
not?

Is this correct that XC and Coulomb terms are in the same range?
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[Wien] case.clmsum_so and case.clmsum files

2016-01-31 Thread Majid Yazdani 
Dear Wien2k authors and users

I‘m interested to study the topology of electron charge density of these
cases using the critic2 code.  To calculate the electronic structures, I
used the wien2k13.1 using the B3PW91 with alpha=0.2 and PBE-GGA
exchange-correlation functionals.   The spin polarization and spin-orbit
coupling (SOC) have been considered in these calculations. After
convergence the charge and stopping scf calculations, I compared the
case.clmsum  file generated within  PBE-GGA with that of generated within
B3PW91. They are very different.

However, the case.clmsum_so file within PBE-GGA is the same as that of
B3PW91:


[yazdani@cm3 diff]$ diff case.clmsum_so-B3PW91 case.clmsum_so-GGA

[yazdani@cm3 diff]$


Could you help me to know that why the case.clmsum_so files of GGA and
B3PW91 are similar while this is not the case for case.clmsum?

What is the difference of case.clmsum and case.clmsum_so?

Does Wien2k update the case.clmsum_so during the scf calculations?

If yes, why is the case.clmsum_so generated by GGA is the same as that of
B2PW91?

If No, what is the role of case.clmsum_so in the claculations?

Does Wien2k consider the SOC effects in generating the case.clmsum file?

Which file must be used for critic2 code if SOC is considered? case.clmsum
or case.clmsum_so?

Thanks for your helps

Sincerely Yours

Majid

This
email has been sent from a virus-free computer protected by Avast.
www.avast.com

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Re: [Wien] Some questions about the vec2ascii program

2014-10-25 Thread Majid Yazdani 
)?

If you think that there is another better way to shift up the unoccupied
energies so that the changed made in energies can be read by the optic
programs, please let us know. Maybe here Peter can make more clear the
problem.


Not that I know of.  Of course, you can try “reversing” the input code …
I believe you are the best to reverse reads and writes in a suitable manner
in the vec2ascii.f so that the procedure is revered, as we really do not
know the format of the original vector files.

 I suppose that is the reason why they are stored in binary in the first
place.  (You can try zipping the plain-text file, that should get it back
to roughly the binary-file size.)

What is the original format of the case.vectores which are produced by the
wien2k code? Are they  produced as plain text files (or other format
different from the binary) and then stored as binary files or they are
produced as binary files at the first by the wien2k code?


Sincerely yours,

M. Yazdani



/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

Majid Yazdani Kachoei,



Department of Physics, Faculty of Science,



University of Isfahan (UI), Hezar Gerib Avenue,



81744 Isfahan, Iran.
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Re: [Wien] lapwdm program with B3Pw91 functional

2013-12-09 Thread Majid Yazdani 
Dear Peter
 You should probably repeat this.
what's your purpose?
 I must repeat which calculations? scf or lapwdm?

 I can hardly believe that changing alpha to 0.1 makes the orbital moment
exactly zero. Even plain GGA should give you some moment
why do you have this believe?
 base on my results? or other things?
thanks



On Mon, Dec 9, 2013 at 12:30 PM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:

 You should probably repeat this.

 I can hardly believe that changing alpha to 0.1 makes the orbital moment
 exactly zero. Even plain GGA should give you some moment (at least as some
 spin-moment is still present)



 Dear Peter
 thanks for your reply
  Maybe you forgot to add   -so  for the second calculation ?
 no I didn't forget -so.
 I check the log file. this file  shows that there is -so switch in SCF
 calculations (I putted a section of this file in my first email).
 I  run the lapwdm program similar to log that is:
 x lapwdm -up -p -so -c
 program is done with any error.(i check it again)
 but when I check the case.scfdmup see that orb contribution is zero
 [yazdani@cm6 case]$ cat case.scfdmup
  Spin-polarized + s-o calculation, M||  1.000  1.000  1.000
   Calculation of X, X=c*Xr(r)*Xls(l,s)
   Xr(r)=   I
   Xls(l,s) = L(dzeta)
   c=  1.0
   atom   Lup  dn total
 :XOP001  3 0.0 0.0 0.0 0.0
 :XOP002  3 0.0 0.0 0.0 0.0
 [yazdani@cm6case]$
 while when I grep the ORB001 in the scf file see that orbital magnetic
 moment isn't zero.
 I also follow similar process for the alpha=0.2 and see non zero orb
 contribution in the case.scfdmup.
 As I said in the second email I run this program for the Ni as sample and
 drive non zero orb contribution.
 I see this problem for my case with B3Pw91 with alpha=0.1 functional.




 --

   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.atWWW: http://info.tuwien.ac.at/
 theochem/
 --

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Re: [Wien] lapwdm program with B3Pw91 functional

2013-12-09 Thread Majid Yazdani 
Dear Peter
Thank you for your reply.
According to your confidence, I decided to do my calculations again.
Thanks very much.


On Mon, Dec 9, 2013 at 4:51 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote:

 Make any magnetic calculation with a finite spin moment and spin-orbit in
 any DFT approximation.

 It will give you a non-zero orbital moment.

 Maybe you have made an error in some input file.



 On 12/09/2013 01:26 PM, Majid Yazdani wrote:

 Dear Peter

 You should probably repeat this.

 what's your purpose?
   I must repeat which calculations? scf or lapwdm?

   I can hardly believe that changing alpha to 0.1 makes the orbital
 moment exactly zero. Even plain GGA should give you some moment
 why do you have this believe?
   base on my results? or other things?
 thanks



 On Mon, Dec 9, 2013 at 12:30 PM, Peter Blaha
 pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at
 wrote:

 You should probably repeat this.

 I can hardly believe that changing alpha to 0.1 makes the orbital
 moment exactly zero. Even plain GGA should give you some moment (at
 least as some spin-moment is still present)



 Dear Peter
 thanks for your reply
   Maybe you forgot to add   -so  for the second calculation ?
 no I didn't forget -so.
 I check the log file. this file  shows that there is -so switch in
 SCF calculations (I putted a section of this file in my first email).
 I  run the lapwdm program similar to log that is:
 x lapwdm -up -p -so -c
 program is done with any error.(i check it again)
 but when I check the case.scfdmup see that orb contribution is zero
 [yazdani@cm6 case]$ cat case.scfdmup
   Spin-polarized + s-o calculation, M||  1.000  1.000  1.000
Calculation of X, X=c*Xr(r)*Xls(l,s)
Xr(r)=   I
Xls(l,s) = L(dzeta)
c=  1.0
atom   Lup  dn total
 :XOP001  3 0.0 0.0 0.0 0.0
 :XOP002  3 0.0 0.0 0.0 0.0
 [yazdani@cm6case]$
 while when I grep the ORB001 in the scf file see that orbital
 magnetic moment isn't zero.
 I also follow similar process for the alpha=0.2 and see non zero orb
 contribution in the case.scfdmup.
 As I said in the second email I run this program for the Ni as
 sample and drive non zero orb contribution.
 I see this problem for my case with B3Pw91 with alpha=0.1 functional.




 --

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.at
 mailto:bl...@theochem.tuwien.ac.atWWW:
 http://info.tuwien.ac.at/__theochem/
 http://info.tuwien.ac.at/theochem/
 --__
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 --

   P.Blaha
 --
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 Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/
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[Wien] lapwdm program with B3Pw91 functional

2013-12-07 Thread Majid Yazdani 
 see that the eece
program is work very well
please help me
thanks
M. Yazdani

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

Majid Yazdani Kachoei,

Department of Physics, Faculty of Science,

University of Isfahan (UI), Hezar Gerib Avenue,

81744 Isfahan, Iran.
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Re: [Wien] lapwdm program with B3Pw91 functional

2013-12-07 Thread Majid Yazdani 
Dear  Prof. Tran
thanks for your reply
 1) you are running the two SCF calculations with the same and proper
case.indmc
 In brief, make sure that case.indmc is always correct.
I checked the case.indmc. this file is same  for two calculations(
alpha=0.2 and alpha=0.1).
[yazdani@case1]$ cat case1.ineece
-9.0  2   emin natom
1 1 3 iatom nlorb lorb
2 1 3 iatom nlorb lorb
HYBR  HYBR / EECE mode
0.2  amount of exact exchange
[yazdani@cm6 ]$
[yazdani@cm6 case1]$ cat case1.indmc
-9.0
1
1 4 0,1,2,3
1 2
[yazdani@cm6 case1]$
[yazdani@cm6 case2]$ cat case2.ineece
-9.0  2   emin natom
1 1 3 iatom nlorb lorb
2 1 3 iatom nlorb lorb
HYBR  HYBR / EECE mode
0.1  amount of exact exchange
[yazdani@cm6 case2]$
[yazdani@cm6 case2]$ cat case2.indmc
-9.0
1
1 4 0,1,2,3
1 3
[yazdani@cm6 case2]$
 2) you modified case.indmc and not case.indm since apparently your
calculation is complex (-c), which means that this is case.indmc
which is read by WIEN2k
I run the lapwdm similar to the log file for both
that is:
Sat Aug 31 09:46:29 IRDT 2013 (x) lapwdm -up -p -so -c



I also cheked other calculation that it's structure is different (but only
in the lattice parameter namely the original structure is pressured)  and
see this problem again.

struct file is same for both alpha=0.1 and 0.2.

--
I run a test with the Ni (example of UG) with B3Pw91 with both alpha=0.1
and 0.2
and see that lapwdm works very well for both alpha parameters.
[yazdani@cm6 test1]$ more test1.struct
TITLEs-o calc. M||  0.00  0.00
1.00
F
1

RELA
  6.70  6.70  6.70 90.00 90.00
90.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT=-2
Ni NPT=  781  R0=.5 RMT=   2.35000   Z:
28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  16  NUMBER OF SYMMETRY OPERATIONS
[yazdani@cm6 test1]$ more test1.ineece
-9.0  1   emin natom
1 1 2 iatom nlorb lorb
HYBR  HYBR / EECE mode
0.2  amount of exact exchange
[yazdani@cm6 test1]$
[yazdani@cm6 test1]$ cat test1.indmc
-9.0
1
1 3 0,1,2
1 3
[yazdani@cm6 test1]$
[yazdani@cm6 test1]$ cat test1.scfdmup
 Spin-polarized + s-o calculation, M||  0.000  0.000  1.000
  Calculation of X, X=c*Xr(r)*Xls(l,s)
  Xr(r)=
I
  Xls(l,s) =
L(dzeta)
  c=  1.0
  atom   Lup  dn total
:XOP  1  0 0.0 0.0 0.0
:XOP  1  1-0.00215 0.00554 0.00340
:XOP  1  2-0.01463 0.20013 0.18550
[yazdani@cm6 test1]$
[yazdani@cm6 test1]$ grepline :ORB001 test1.scf 1
in  1 files:
test1.scf::ORB001:  ORBITAL MOMENT: -0.0 -0.0  0.18550 PROJECTION
ON M  0.18550
[yazdani@cm6 test1]$
[yazdani@cm6 test1]$ cd ../test2/
[yazdani@cm6 test2]$ cat test2.ineece
-9.0  1   emin natom
1 1 2 iatom nlorb lorb
HYBR  HYBR / EECE mode
0.1  amount of exact exchange
[yazdani@cm6 test2]$
[yazdani@cm6 test2]$ cat test2.indmc
-9.0
1
1 3 0,1,2
1 3
[yazdani@cm6 test2]$
[yazdani@cm6 test2]$ cat test2.scfdmup
 Spin-polarized + s-o calculation, M||  0.000  0.000  1.000
  Calculation of X, X=c*Xr(r)*Xls(l,s)
  Xr(r)=
I
  Xls(l,s) =
L(dzeta)
  c=  1.0
  atom   Lup  dn total
:XOP  1  0 0.0 0.0 0.0
:XOP  1  1-0.00228 0.00344 0.00116
:XOP  1  2-0.01746 0.10759 0.09013
[yazdani@cm6 test2]$
[yazdani@cm6 test2]$ grepline :ORB001 test2.scf 1
in  1 files:
test2.scf::ORB001:  ORBITAL MOMENT: -0.0 -0.0  0.09013 PROJECTION
ON M  0.09013
[yazdani@cm6 test2]$
So I'm sure that this problem is not related to the alpha parameter or
lapwdm.
Can this problem be related to the SCF calculations? while clculations have
been done very well and I don't see any error during SCF calculations and I
see the ORB when grep it.
[yazdani@cm6 case2]$ grepline :ORB001 case2.scf 1
in  1 files:
case2.scf::ORB001:  ORBITAL MOMENT: -0.30718 -0.30718 -0.30718 PROJECTION
ON M -0.53207
what's your suggestion?
thanks very much.
M. Yazdani

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

Majid Yazdani Kachoei,

Department of Physics, Faculty of Science,

University of Isfahan (UI), Hezar Gerib Avenue,

81744 Isfahan, Iran.


On Sat, Dec 7, 2013 at 1:35 PM, t...@theochem.tuwien.ac.at wrote:

 Hi,

 Any value between 0 and 1 for alpha in case.ineece can be chosen.
 For your problem with lapwdm I don't really know, but you have to make
 sure that:
 1) you are running the two SCF calculations with the same and proper
 case.indmc
 2) you modified case.indmc and not case.indm since apparently your
 calculation is complex (-c), which means that this is case.indmc
 which is read by WIEN2k

 In brief, make sure that case.indmc is always correct.

 F. Tran


 On Sat, 7 Dec 2013

Re: [Wien] lapwdm program with B3Pw91 functional

2013-12-07 Thread Majid Yazdani 
Dear Prof. Tran
Thanks for your help.
I have problem with the case with alpha=0.1
when I use (l,s)-index=2 to calculate the spin contribution I drive good
result
[yazdani@cm6 case2]$ cat case2.ineece
-9.0  2   emin natom
1 1 3 iatom nlorb lorb
2 1 3 iatom nlorb lorb
HYBR  HYBR / EECE mode
0.1  amount of exact exchange
[yazdani@cm6 case2]$
[yazdani@cm6 case2]$ cat case2.indmc
-9.0
1
1 4 0,1,2,3
1 2
[yazdani@cm6 case2]$ x lapwdm -up -p -so -c

[yazdani@cm6 case2]$ cat case2.scfdmup
 Spin-polarized + s-o calculation, M||  1.000  1.000  1.000
  Calculation of X, X=c*Xr(r)*Xls(l,s)
  Xr(r)=   I
  Xls(l,s) = S(dzeta)
  c=  1.0
  atom   Lup  dn total
:XOP001  0 0.49010 0.0 0.49007 0.0
:XOP001  1 0.0 0.0 0.0 0.0
:XOP001  2 2.49998-2.49998 0.0 0.0
:XOP001  3 0.0 0.0 0.0 0.0
[yazdani@cm6 case2]$
[yazdani@cm6 case2]$ grepline :MMI001 case2.scf 1
in  1 files:
case2.scf::MMI001: MAGNETIC MOMENT IN SPHERE   1=0.98485
[yazdani@cm6 case2]$

but when I chenge the (l,s)-index to 3 to drive the Orb contribution
[yazdani@cm6 case2]$ cat case2.indmc
-9.0
1
1 4 0,1,2,3
1 3
[yazdani@cm6 case2]$x lapwdm -up -p -so -c
[yazdani@cm6 case2]$ cat case2.scfdmup
 Spin-polarized + s-o calculation, M||  1.000  1.000  1.000
  Calculation of X, X=c*Xr(r)*Xls(l,s)
  Xr(r)=   I
  Xls(l,s) = L(dzeta)
  c=  1.0
  atom   Lup  dn total
:XOP001  0 0.0 0.0 0.0 0.0
:XOP001  1 0.0 0.0 0.0 0.0
:XOP001  2 0.0 0.0 0.0 0.0
:XOP001  3 0.0 0.0 0.0 0.0
[yazdani@cm6 case2]$

[yazdani@cm6 case2]$ grepline :ORB001 case2.scf 1
in  1 files:
case2.scf::ORB001:  ORBITAL MOMENT: -0.30718 -0.30718 -0.30718 PROJECTION
ON M -0.53207
[yazdani@cm6 case2]$
So I thinks that SCF and case.indmc are true.
please help me
thanks
M. Yazdani

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

Majid Yazdani Kachoei,

Department of Physics, Faculty of Science,

University of Isfahan (UI), Hezar Gerib Avenue,

81744 Isfahan, Iran.





On Sun, Dec 8, 2013 at 5:57 AM, Majid Yazdani yk.ma...@gmail.com wrote:

 I'm sorry
 It's a mistake in writing.
 I also check my calculations with (l,s)-index=2 to calculate the spin
 contribution. the spin contribution is not zero. but the orb contribution
 is zero with (l,s)-index=3



 On Sat, Dec 7, 2013 at 5:34 PM, t...@theochem.tuwien.ac.at wrote:

 case1.indmc and case2.indmc are not the same: 1 2 versus 1 3 in the
 4th line.



 On Sat, 7 Dec 2013, Majid Yazdani wrote:

  Dear  Prof. Tran
 thanks for your reply
  1) you are running the two SCF calculations with the same and proper
 case.indmc
  In brief, make sure that case.indmc is always correct.
 I checked the case.indmc. this file is same  for two calculations(
 alpha=0.2 and alpha=0.1).
 [yazdani@case1]$ cat case1.ineece
 -9.0  2   emin natom
 1 1 3 iatom nlorb lorb
 2 1 3 iatom nlorb lorb
 HYBR  HYBR / EECE mode
 0.2  amount of exact exchange
 [yazdani@cm6 ]$
 [yazdani@cm6 case1]$ cat case1.indmc
 -9.0
 1
 1 4 0,1,2,3
 1 2
 [yazdani@cm6 case1]$
 [yazdani@cm6 case2]$ cat case2.ineece
 -9.0  2   emin natom
 1 1 3 iatom nlorb lorb
 2 1 3 iatom nlorb lorb
 HYBR  HYBR / EECE mode
 0.1  amount of exact exchange
 [yazdani@cm6 case2]$
 [yazdani@cm6 case2]$ cat case2.indmc
 -9.0
 1
 1 4 0,1,2,3
 1 3
 [yazdani@cm6 case2]$
  2) you modified case.indmc and not case.indm since apparently your
 calculation is complex (-c), which means that this is case.indmc
 which is read by WIEN2k
 I run the lapwdm similar to the log file for both
 that is:
 Sat Aug 31 09:46:29 IRDT 2013 (x) lapwdm -up -p -so -c



 I also cheked other calculation that it's structure is different (but
 only in the lattice parameter namely the original structure is pressured)
 and see this
 problem again.

 struct file is same for both alpha=0.1 and 0.2.

 --
 I run a test with the Ni (example of UG) with B3Pw91 with both alpha=0.1
 and 0.2
 and see that lapwdm works very well for both alpha parameters.
 [yazdani@cm6 test1]$ more test1.struct
 TITLEs-o calc. M||  0.00  0.00
 1.00
 F1

  RELA

   6.70  6.70  6.70 90.00 90.00
 90.00
 ATOM  -1: X=0. Y=0. Z=0.
   MULT= 1  ISPLIT=-2
 Ni NPT=  781  R0=.5 RMT=   2.35000   Z:
 28.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
   16  NUMBER OF SYMMETRY OPERATIONS
 [yazdani@cm6 test1]$ more test1.ineece
 -9.0  1   emin natom

[Wien] extrnal magnetic field effect

2013-07-10 Thread majid yazdani 
   0.0   0.0   0.0   0.0
0.0   0.0

:VORBi  1_-1   M=  1   0.0   0.0   0.0   0.0   0.0
0.0   0.0

:VORBi  1_-1   M=  2   0.0   0.0   0.0   0.0   0.0
0.0   0.0

:VORBi  1_-1   M=  3   0.0   0.0   0.0   0.0   0.0
0.0   0.0

[yazdani@cm4 test2]$

But I see no difference between the results in the absence and presence of
the magnetic filed.

What is the problem?

Thanking you

M. Yazdani

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

Majid Yazdani Kachoei,

Department of Physics, Faculty of Science,

University of Isfahan (UI), Hezar Gerib Avenue,

81744 Isfahan, Iran.
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Re: [Wien] extrnal magnetic field effect

2013-07-10 Thread majid yazdani 
Dears Prof. Blaha and Martin Pieper

Thanks for your reply

I use the unit cell for my calculations. Is this similar to the electric
field?

When I grep the MMTOT see that it changes. But I want to see the electronic
structure changes.

When I use this method for other cases in both FM and AFM phases that
according to the experimental results their Fermi surfaces and DOS’s must
be changed in the presence of the magnetic field I don’t see any change.

Thanking you

M. Yazdani

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

Majid Yazdani Kachoei,

Department of Physics, Faculty of Science,

University of Isfahan (UI), Hezar Gerib Avenue,

81744 Isfahan, Iran.


On Wed, Jul 10, 2013 at 8:05 PM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:

 And:  did you use a supercell ???

 The field is of zig-zag shape to have periodic boundary conditions.


 On 07/10/2013 05:06 PM, pieper wrote:

 Dear Majid Yazdani,

 since you indicate that you are looking for effects of the magnetic
 field in the DOS, or maybe in a spaghetti band structure plot, my guess
 is that you are looking in the wrong place. The energy differences are
 VERY small (calculate the energy of a moment of 1 Bohr magneton in 60 T
 field in Ry units). Do you see an effect in, say, the local Ce-moment?
 (grep :MMI *.scf)

 Best regards

 Martin Pieper



 Am 10.07.2013 15:54, schrieb majid yazdani:

 Dear WIEN2k authors and users

 I’m trying to calculate the effect of the external magnetic filed on
 the electronic structure of my case.

 I follow section 7.2 of the users guide and apply the 60 T external
 magnetic field on the gamma-Ce as test with these input files for the
 orb program:

 [yazdani@cm4 test2]$ cat test2.inorb

 3  1  0 nmod, natorb, ipr

 PRATT  1.0  BROYD/PRATT, mixing

 1 1 3   iatom nlorb, lorb

 60.

 0. 0. 1.

 [yazdani@cm4 test2]$

 [yazdani@cm4 test2]$ cat test2.indm

 -9.  Emin cutoff energy

  1   number of atoms for which density matrix is
 calculated

  1  1  3  index of 1st atom, number of L's, L1

  0 0   r-index, (l,s)index

 [yazdani@cm4 test2]$

 And the section of the  log:

(runsp_lapw) options: -p -i 400 -in1ef -orb -cc 0.0001

 Mon Jan  2 05:14:02 IRST 2006 (x) lapw0 -p

 Mon Jan  2 05:14:06 IRST 2006 (x) lapw1 -up -p -orb

 Mon Jan  2 05:14:08 IRST 2006 (x) lapw1 -dn -p -orb

 Mon Jan  2 05:14:09 IRST 2006 (x) lapw2 -up -p

 Mon Jan  2 05:14:10 IRST 2006 (x) lapw2 -dn -p

 Mon Jan  2 05:14:11 IRST 2006 (x) lapwdm -up -p

 Mon Jan  2 05:14:11 IRST 2006 (x) lapwdm -dn -p

 Mon Jan  2 05:14:12 IRST 2006 (x) lcore -up

 Mon Jan  2 05:14:12 IRST 2006 (x) lcore -dn

 Mon Jan  2 05:14:12 IRST 2006 (x) mixer -orb

 [yazdani@cm4 test2]$

 output files of the orb are:

  [yazdani@cm4 test2]$ cat test2.outputorbup

  Calculation of orbital potential for spin block: up

  Type of potential:Interaction with Bext

  Vorb applied to atom   1 orbit. numbers   3

   end of OP input

 Bext=  60.0 T; muB*Bext= 0.25526E-03 Ry

  STRUCT file read



  Bext in global crystal system   0.0   0.0   1.0

  angles in global orthogonal system (M,z)=   0.000 (M,x)=   0.000 deg



   natom   1

   No old potential found



  Bext in local orthogonal system   0.0   0.0   1.0

  angle (M,zloc)=   0.000 angle (M,xloc)=   0.000 deg





   Atom   1  spin up   potential real part (Ry)

 :VORBr  1_ 1   M= -3   0.00077   0.0   0.0   0.0
 0.0   0.0   0.0

 :VORBr  1_ 1   M= -2   0.0   0.00051   0.0   0.0
 0.0   0.0   0.0

 :VORBr  1_ 1   M= -1   0.0   0.0   0.00026   0.0
 0.0   0.0   0.0

 :VORBr  1_ 1   M=  0   0.0   0.0   0.0   0.0
 0.0   0.0   0.0

 :VORBr  1_ 1   M=  1   0.0   0.0   0.0   0.0
 -0.00026   0.0   0.0

 :VORBr  1_ 1   M=  2   0.0   0.0   0.0   0.0
 0.0  -0.00051   0.0

 :VORBr  1_ 1   M=  3   0.0   0.0   0.0   0.0
 0.0   0.0  -0.00077



   Potential imaginary part (Ry)

 :VORBi  1_ 1   M= -3   0.0   0.0   0.0   0.0
 0.0   0.0   0.0

 :VORBi  1_ 1   M= -2   0.0   0.0   0.0   0.0
 0.0   0.0   0.0

 :VORBi  1_ 1   M= -1   0.0   0.0   0.0   0.0
 0.0   0.0   0.0

 :VORBi  1_ 1   M=  0   0.0   0.0   0.0   0.0
 0.0   0.0   0.0

 :VORBi  1_ 1   M=  1   0.0   0.0   0.0   0.0
 0.0   0.0   0.0

 :VORBi  1_ 1   M=  2   0.0   0.0   0.0   0.0
 0.0   0.0   0.0

 :VORBi  1_ 1   M=  3   0.0   0.0   0.0   0.0
 0.0   0.0   0.0

 [yazdani@cm4 test2]$

 [yazdani@cm4 test2]$ cat test2.outputorbdn

  Calculation of orbital potential for spin block: down

  Type of potential:Interaction with Bext

  Vorb