date:20131209

Re: [Wien] lapwdm program with B3Pw91 functional

2013-12-09 Thread Peter Blaha


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=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
> 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
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=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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> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] lapwdm program with B3Pw91 functional

2013-12-09 Thread Peter Blaha

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
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=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
WWW:
http://info.tuwien.ac.at/__theochem/


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

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Re: [Wien] berryphase

2013-12-09 Thread Oleg Rubel

Dear Shahrbano,


> Do you think that the intermediate is necessary? By transition I meant
> transition between lambda0 as the centrosymmetric phase and lambda1 as the
> noncentrosymmetic phase.

You do not have to calculate intermediate structures, but Eq. (2) in
Phys. Rev. B, 1993, 47, 1651-1654 implies that they exist.

Thank you
Oleg
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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 wrote:

> 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
>> 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=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
>> WWW:
>> http://info.tuwien.ac.at/__theochem/
>> 
>> --__
>> --__--
>>
>>
>> _
>> Wien mailing list
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>> 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
>> > at/index.html>
>>
>>
>>
>>
>>
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>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
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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.atWWW: http://info.tuwien.ac.at/
> theochem/
> --
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> Wien mailing list
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> wien@zeus.theochem.tuwien.ac.at/index.html
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[Wien] prob MBJ, energy not converged

2013-12-09 Thread Mourad Guezlane

Hi all,

i'm using wien2k11, i got this error when i tried to use the MBJ-GGA 
calculation, after 40 cycle "energy not converged" !!! 
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Re: [Wien] prob MBJ, energy not converged

2013-12-09 Thread Gavin Abo

By default, the program only runs up to 40 cycles unless you use the 
switch "-i NUMBER" as described in the Wien2k 13.1 usersguide on page 60 
[http://www.wien2k.at/reg_user/textbooks/usersguide.pdf].


P.S. Wien2k 13.1 recommends by default "-i 80" (80 cycles) for mBJ, and 
version 11 is kind of dangerous to use because of bugs that have been 
fixed in the latest version [http://www.wien2k.at/reg_user/updates/].


On 12/9/2013 10:18 AM, Mourad Guezlane wrote:

Hi all,

i'm using wien2k11, i got this error when i tried to use the MBJ-GGA 
calculation, after 40 cycle "energy not converged" !!!


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Re: [Wien] AFM NiO wrong magnetic moment

2013-12-09 Thread Peter Blaha

From:
Marcus Ekholm 
Date:
12/09/2013 02:57 PM
To:
wien@zeus.theochem.tuwien.ac.at

Hello again,

Thank you for the struct file.
However I still suspect something is wrong.
Using LSDA I reproduce the equilibrium volume, but the magnetic moment 
is somewhat too low, 1.16, compared to 1.21 bohr magnetons as in your 
paper (PRB74:155108), and VASP calculations.

I use your struct file (same sphere sizes as in the paper) and having 
set up-down in the case.inst file, I initialise with:

init -b -sp -vxc 5 -numk 1 -rkmax 9.0

and run it with

runsp_lapw -p -NI -in1new 7 -ec 0.01

This is higher precision than what you used, and I've even tried with 
your settings, so I'm obviously doing something wrong.

I've attached my .scf file as well.
-

You are using:

NiO_AFII
R   LATTICE,NONEQUIV.ATOMS:  3 (166_R-3m )
MODE OF CALC=RELA unit=ang
  5.438490  5.43849026.6430489 90.00 90.00 120.00

which are slightly different lattice parameters than what is in 
(PRB74:155108).

PS: Your scf file shows:
   MPI-parallel calculation using 2 processors
Scalapack processors array (row,col):   2   1

   K=   0.02381   0.02381   0.023811
:RKM  : MATRIX SIZE  586LOs:  34  RKM= 9.00  WEIGHT= 2.00  PGR:

mpi.parallelization with just 2 cores is VERY ineffective and slower 
than the sequential run.

If you want to speed up things, use k-parallelism.
mpi-parallelism needs larger matrix-sizes (you have 500, but at 5000 it 
starts to get interesting to use mpi on a quadratic number of cores (4, 
16,64,...)

--

  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

Re: [Wien] lapwdm program with B3Pw91 functional

Re: [Wien] lapwdm program with B3Pw91 functional

Re: [Wien] berryphase

Re: [Wien] lapwdm program with B3Pw91 functional

[Wien] prob MBJ, energy not converged

Re: [Wien] prob MBJ, energy not converged

Re: [Wien] AFM NiO wrong magnetic moment

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