Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

[Peter Blaha]

Yes, you should use   H  lattice type.

This avoids rounding problems from non-integer lattice vectors, 


On 12/31/2016 02:53 PM, Dr. K. C. Bhamu wrote:

Dear Prof. Peter
During the initialisation of a functionalised hexagonal 2D structure, I
am getting the below message.

SPACE GROUP DOES NOT CONTAIN INVERSION
 Angle Gamma is exactly 120. degrees.
 If this is supposed to be a hexagonal lattice, *STOP and put  H
 lattice type*
 alpha(3) .gt. 91.0; reset to 90.1
0.0u 0.0s 0:00.01 0.0% 0+0k 0+224io 0pf+0w


Is this a type of error? Should I put "H" lattice type of may continue?


Wishing you all a very Happy New Year!!!

Cheers ...!!!

Sincerely

Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952


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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
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Re: [Wien] Optic error

[Peter Blaha]

I cannot reproduce the problem.

With my optic it runs smoothly and shows "normal"
kmin,kmax -12 -12 -22  12  12
  22


Ypu should upgrade to wien2k_16

On 12/28/2016 11:54 AM, GOUTAM KUMAR GUPTA wrote:

I am using WIEN2k_13.

On Wed, Dec 28, 2016 at 3:30 PM, Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>> wrote:

Is this with WIEN2k_13 or WIEN2k_16  ??

If it is WIEN2k_16, I'd need your struct file (sent to my private
email).

Regards


On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote:

Dear all

I am trying to simulate Cu2ZnSnS4 structure. I have done the
initialization and scf run. Now in property calculation i
calculated the
DOS. However during optical property calculation i am getting
error of
"Cannot allocate array - overflow on array size calculation".
I have used K points equal to 1000 for optic calculation. I also
have
tried with lower no of k points i.e 8, 64 etc. but the problem
remained
same.
What i am observing is that Kmin, Kmax in the error is showing
1310722.
which i think is not reasonable.

For optic calculation i have done

x kgen
x lapw1
x lapw2 -fermi
x optic

after this i am getting this problem

[ambeshst@IITJ_HPC kczgs]$ x optic
 emin,emax,nbvalmax  -5.00
3.00 
 creating ust
 kmin,kmax-1310722-1310722-1310722 1310722
 1310722
 1310722
forrtl: severe (179): Cannot allocate array - overflow on array size
calculation.
Image  PCRoutineLine
Source
opticc 004E123A  Unknown
 Unknown  Unknown
opticc 004DFDB5  Unknown
 Unknown  Unknown
opticc 00491D26  Unknown
 Unknown  Unknown
opticc 00457215  Unknown
 Unknown  Unknown
opticc 0047AA3A  Unknown
 Unknown  Unknown
opticc 0042617A  planew_86
planew_tmp.f
opticc 004380FC  mom_mat_  588
sph-UP_tmp.f
opticc 0042064D  MAIN__
453  opmain.f
opticc 0040337C  Unknown
 Unknown  Unknown
libc.so.6  00344221D9C4  Unknown
 Unknown  Unknown
opticc 00403289  Unknown
 Unknown  Unknown
27.105u 0.040s 0:28.25 96.0%0+0k 0+0io 17pf+0w
error: command   /home/IITJHOME/ambeshst/win2k13mpi/opticc optic.def
failed

I have checked the memory issue but it should not be the case
since i am
simulating the structure on HPC which has very high memory.


Thanks
--
*Goutam Kumar Gupta*
*Mob:8561995547*


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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.at
WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha

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--
*Goutam Kumar Gupta*
*Mob:8561995547*


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-

Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

[Dr. K. C. Bhamu]

Thank you Prof Peter
It was 1-P1 sgroup.

Happy New Year !!!

Sincerely
Bhamu





On Mon, Jan 2, 2017 at 1:45 PM, Peter Blaha 
wrote:

> Yes, you should use   H  lattice type.
>
> This avoids rounding problems from non-integer lattice vectors, 
>
>
> On 12/31/2016 02:53 PM, Dr. K. C. Bhamu wrote:
>
>> Dear Prof. Peter
>> During the initialisation of a functionalised hexagonal 2D structure, I
>> am getting the below message.
>>
>> SPACE GROUP DOES NOT CONTAIN INVERSION
>>  Angle Gamma is exactly 120. degrees.
>>  If this is supposed to be a hexagonal lattice, *STOP and put  H
>>  lattice type*
>>  alpha(3) .gt. 91.0; reset to 90.1
>> 0.0u 0.0s 0:00.01 0.0% 0+0k 0+224io 0pf+0w
>>
>>
>> Is this a type of error? Should I put "H" lattice type of may continue?
>>
>>
>> Wishing you all a very Happy New Year!!!
>>
>> Cheers ...!!!
>>
>> Sincerely
>>
>> Dr. K. C. Bhamu
>> (UGC-Dr. D. S. Kothari Postdoc Fellow)
>> Department of Physics
>> Goa University, Goa-403 206
>> India
>> Mob. No.  +91-9975238952
>>
>>
>> ___
>> 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/wi
>> e...@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/TC_Blaha
> --
> ___
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> e...@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Different convergences in Non-SP and SP methods

[Peter Blaha]

Did you use the default convergence criterium (-ec 0.0001) or a better 
one ? With default options these curves are the "same".


On 12/29/2016 12:10 PM, Abderrahmane Reggad wrote:

Dear wien users

I have done the same calculation with 2 different and equivalent methods
and they gave me different results as it's shown in the joined picture.

1- Non Spin Polarized calculation GGA using the command run_lapw
2- Spin Polarized calculation GGA using the command runsp_c_lapw

This difference in results becomes an origin of problem when wanting to
determine the magnetic ground state

 Best regards

--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie




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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] Different convergences in Non-SP and SP methods

[Abderrahmane Reggad]

Thank you Prof Blaha for your reply

I have used the default convergence criterium (-ec 0.0001) and I need to
use the values to get the same curve.

Best regards



-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] Different convergences in Non-SP and SP methods

[delamora]

Here you have a 0.0001Ry difference

I get a 0.003Ry/Cr difference between Cr ferromagnetic and antiferromagnetic, 
so my impression is that the difference that you are getting is not very 
relevant


De: Wien  en nombre de Abderrahmane 
Reggad 
Enviado: jueves, 29 de diciembre de 2016 05:10:23 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] Different convergences in Non-SP and SP methods

Dear wien users

I have done the same calculation with 2 different and equivalent methods and 
they gave me different results as it's shown in the joined picture.

1- Non Spin Polarized calculation GGA using the command run_lapw
2- Spin Polarized calculation GGA using the command runsp_c_lapw

This difference in results becomes an origin of problem when wanting to 
determine the magnetic ground state

 Best regards

--
Mr: A.Reggad
Laboratoire de G?nie Physique
Universit? Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie


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[Wien] shifteig in wien2wannier

[Koyel Bandopadhyay]

Dear all,
I am doing a wien2wannier calculation; I have a small query regarding this.
When do we need to do shifteig?
Is it done before/after w2w step?
Please respond.
Thanks in advance.

regards,
Koyel
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[Wien] shifteig in wien2wannier

[Koyel Bandopadhyay]

Dear all,
I am doing a wien2wannier calculation; I have a small query regarding this.
When do we need to do shifteig?
Is it done before/after w2w step?
Please respond.
Thanks in advance.

regards,
Koyel
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