date:20231129

Re: [Wien] Volume optimization of Sulfur

2023-11-29 Thread shamik chakrabarti

Dear Sir,

  Thank you so much. I will try Grimme’s D2/D3 vdW corrections.

with regards,

On Thu, 30 Nov 2023 at 02:42, pboulet  wrote:

> Hello,
>
> Without more technical details on the calculations you have performed, it
> is difficult to answer your question. However, beware that, the S6
> “molecules” in the crystal are maintained together by van der Waals
> interactions that are not accounted for in DFT. You have to add, e.g.,
> Grimme’s D2/D3 vdW corrections in your calculations.
>
> Best regards
> Pascal
>
>
> Le 29 nov. 2023 à 09:30, shamik chakrabarti  a
> écrit :
>
> Dear Wien2k users,
>
>  I have started volume optimization of Sulfur
> with orthorhombic & rombohedral phase. However, even after 30% increase of
> the initial volume I didn't get the minima. I have attached the struct file
> for both the phases. Is it that the cif file is wrong or I am doing
> something wrong?
>
> Looking forward to hearing from you eagerly.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> 
> ___
> 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
>
>
> Pascal Boulet
> —
> *Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY*
> University of Aix-Marseille - Avenue Escadrille Normandie Niemen -
> F-13013 Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> Email : pascal.bou...@univ-amu.fr
>
> ___
> Wien mailing list
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>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co

2023-11-29 Thread Samolyuk, German D. via Wien


I did  self consistent calculations for each magnetization orientations


  1.  in directory with name 100 run init_so_lapw
  2.  choose [1 0 0] magnetization orientation
  3.  copy directory to the new one with name 001
  4.  in directory 001 rename names 100 to 001
  5.  in directory 001 change magnetization orientation in 001.inso to 001
  6.  runsp -so -orb -dm -p -ec 0.01 -NI -i 200 on both directories


after finishing
for total energy
>grep :ENE case.scf
for band structure part
>grep EIGN case.scf

to increase k mesh

  1.  go to directory 100
  2.  x kgen -so
  3.  cp 100.klist ../001/001.klist; cp 100.kgen ../001/001.kgen
  4.
runsp -so -orb -dm -p -ec 0.01 -NI -i 200 on both directories

after finishing
for total energy
>grep :ENE case.scf
for band structure part
>grep EIGN case.scf


Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)

From: Wien  on behalf of Peter Blaha 

Sent: Wednesday, November 29, 2023 4:37 PM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with 
GGA+U on Co

For Eigen you do just ONE iteration ?

But how did you start the calculations ?

I need your commands, exactly as you typed them (not only the last one,
but all the essential history ...)

Am 29.11.2023 um 21:07 schrieb Samolyuk, German D. via Wien:
> I take last set from
>  >grep EIGEN case.scf
> for two orientations
>
> The values in case.scf2up and case.scf2dn are the same
>
> Dr. German D Samolyuk
> Materials Theory Group
> Materials Science & Technology Division
> Oak Ridge National Laboratory
> Post Office Box 2008
> Oak Ridge, TN 37831-6138
> (865) 241-5394
> (865) 241-3650 (FAX)
> 
> *From:* Wien  on behalf of
> Peter Blaha 
> *Sent:* Wednesday, November 29, 2023 2:57 PM
> *To:* wien@zeus.theochem.tuwien.ac.at 
> *Subject:* [EXTERNAL] Re: [Wien] YCo5 magnetic anisotropy calculations
> with GGA+U on Co
> Please list all the steps you do for the EBND calculation for the GGA+U
> case.
> I'd expect you do something wrong in this case.
>
>
> Am 28.11.2023 um 20:22 schrieb Samolyuk, German D. via Wien:
>> Dear colleagues,
>>
>> I'm calculating magnetic anisotropy in YCo5 within GGA+U approach with
>> U-J=0.08 Ry Co d-states, wien2k_19.
>>
>> To obtain the MAE, K, value the fully self-consistent calculations were
>> executed for in plane and along z-axis magnetic moment orientation. the
>> self-consistency is important for case of GGA+U.
>> Three sets of calculations were executed 1) keep 8 symmetry operation
>> obtained for [100] moment orientation, 2) keep 8 symmetry operations
>> obtained for [110] operations, 3) one E symmetry operation - full BZ
>> integration.
>> The MAE energy is calculated 1) as total energy difference 2) as a
>> difference of band structure energy, EBND.
>>
>> Following results were obtained:
>>  >1)
>> 100 - 8 SYM OP:
>> nk=16x16x17-5000: K = 6.53575196338352 meV/fu
>> nk=18x18x20-7000: K = 6.49467997718602 meV/fu
>> nk=16x16x17-5000: K = 15.4869591999841 meV/fu - EBND
>> nk=18x18x20-7000: K = -5.3348728267 meV/fu - EBND
>>  >2)
>> [110] - 8 SYM OP:
>> 16x16x17-5000: K = 6.56594401516486 meV/fu
>> 18x18x20-7000: K = 6.47836000134703 meV/fu
>> 16x16x17-5000: K = 23.350166399905 meV/fu - EBND
>> 18x18x20-7000: K = 24.0896663999706 meV/fu - EBND
>>  >3)
>> FBZ - 1 SYM OP:
>> 16x16x17-5000: K = 6.48733603011351 meV/fu
>> 18x18x20-7000: K = 6.45932000479661 meV/fu
>> 16x16x17-5000: K = -23.450821642 meV/fu - EBND
>> 18x18x20-7000: K = -14.726882399907 meV/fu - EBND
>>
>> The total energy results for MAE, K, are well converged and insensitive
>> to in-plane magnetization orientation.
>> While, K value calculated from band structure energy, EBND, behaved strange.
>> Expectedly, both ways of K calculation gives close result for regular
>> GGA (the force theorem).
>>
>> Do you know what is source of such irregular EBND difference behavior
>> for GGA+U calculaions?
>> Thank you,
>>
>> German
>>
>>
>> Dr. German D Samolyuk
>> Materials Theory Group
>> Materials Science & Technology Division
>> Oak Ridge National Laboratory
>> Post Office Box 2008
>> Oak Ridge, TN 37831-6138
>> (865) 241-5394
>> (865) 241-3650 (FAX)
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> https://urldefense.us/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=nf3gP4WvSgZ0WXQixWNclwYcFOw9C2S4-fB9Km9aE90=
>>  
>>

Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co

2023-11-29 Thread Peter Blaha


For Eigen you do just ONE iteration ?

But how did you start the calculations ?

I need your commands, exactly as you typed them (not only the last one, 
but all the essential history ...)


Am 29.11.2023 um 21:07 schrieb Samolyuk, German D. via Wien:

I take last set from
 >grep EIGEN case.scf
for two orientations

The values in case.scf2up and case.scf2dn are the same

Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)

*From:* Wien  on behalf of 
Peter Blaha 

*Sent:* Wednesday, November 29, 2023 2:57 PM
*To:* wien@zeus.theochem.tuwien.ac.at 
*Subject:* [EXTERNAL] Re: [Wien] YCo5 magnetic anisotropy calculations 
with GGA+U on Co

Please list all the steps you do for the EBND calculation for the GGA+U
case.
I'd expect you do something wrong in this case.


Am 28.11.2023 um 20:22 schrieb Samolyuk, German D. via Wien:

Dear colleagues,

I'm calculating magnetic anisotropy in YCo5 within GGA+U approach with 
U-J=0.08 Ry Co d-states, wien2k_19.


To obtain the MAE, K, value the fully self-consistent calculations were 
executed for in plane and along z-axis magnetic moment orientation. the 
self-consistency is important for case of GGA+U.
Three sets of calculations were executed 1) keep 8 symmetry operation  
obtained for [100] moment orientation, 2) keep 8 symmetry operations 
obtained for [110] operations, 3) one E symmetry operation - full BZ 
integration.
The MAE energy is calculated 1) as total energy difference 2) as a 
difference of band structure energy, EBND.


Following results were obtained:
  >1)
100 - 8 SYM OP:
nk=16x16x17-5000: K = 6.53575196338352 meV/fu
nk=18x18x20-7000: K = 6.49467997718602 meV/fu
nk=16x16x17-5000: K = 15.4869591999841 meV/fu - EBND
nk=18x18x20-7000: K = -5.3348728267 meV/fu - EBND
  >2)
[110] - 8 SYM OP:
16x16x17-5000: K = 6.56594401516486 meV/fu
18x18x20-7000: K = 6.47836000134703 meV/fu
16x16x17-5000: K = 23.350166399905 meV/fu - EBND
18x18x20-7000: K = 24.0896663999706 meV/fu - EBND
  >3)
FBZ - 1 SYM OP:
16x16x17-5000: K = 6.48733603011351 meV/fu
18x18x20-7000: K = 6.45932000479661 meV/fu
16x16x17-5000: K = -23.450821642 meV/fu - EBND
18x18x20-7000: K = -14.726882399907 meV/fu - EBND

The total energy results for MAE, K, are well converged and insensitive 
to in-plane magnetization orientation.

While, K value calculated from band structure energy, EBND, behaved strange.
Expectedly, both ways of K calculation gives close result for regular 
GGA (the force theorem).


Do you know what is source of such irregular EBND difference behavior 
for GGA+U calculaions?

Thank you,

German


Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)

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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at    WIEN2k: 
https://urldefense.us/v2/url?u=http-3A__www.wien2k.at=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=IitTpMm41OFhN-Au4l57q3yUam7I8dV_VlmLzKwEpMg=

Re: [Wien] Volume optimization of Sulfur

2023-11-29 Thread pboulet

Hello,

Without more technical details on the calculations you have performed, it is 
difficult to answer your question. However, beware that, the S6 “molecules” in 
the crystal are maintained together by van der Waals interactions that are not 
accounted for in DFT. You have to add, e.g., Grimme’s D2/D3 vdW corrections in 
your calculations.

Best regards
Pascal


> Le 29 nov. 2023 à 09:30, shamik chakrabarti  a 
> écrit :
> 
> Dear Wien2k users,
> 
>  I have started volume optimization of Sulfur 
> with orthorhombic & rombohedral phase. However, even after 30% increase of 
> the initial volume I didn't get the minima. I have attached the struct file 
> for both the phases. Is it that the cif file is wrong or I am doing something 
> wrong?
> 
> Looking forward to hearing from you eagerly.
> 
> with regards,
> 
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow 
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
> 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

Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 
Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 


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Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co

2023-11-29 Thread Samolyuk, German D. via Wien

I'm sorry for possible confusion, by the same I meant the same as in case.scf

Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)

From: Wien  on behalf of Peter Blaha 

Sent: Wednesday, November 29, 2023 2:57 PM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: [EXTERNAL] Re: [Wien] YCo5 magnetic anisotropy calculations with GGA+U 
on Co

Please list all the steps you do for the EBND calculation for the GGA+U
case.
I'd expect you do something wrong in this case.


Am 28.11.2023 um 20:22 schrieb Samolyuk, German D. via Wien:
> Dear colleagues,
>
> I'm calculating magnetic anisotropy in YCo5 within GGA+U approach with
> U-J=0.08 Ry Co d-states, wien2k_19.
>
> To obtain the MAE, K, value the fully self-consistent calculations were
> executed for in plane and along z-axis magnetic moment orientation. the
> self-consistency is important for case of GGA+U.
> Three sets of calculations were executed 1) keep 8 symmetry operation
> obtained for [100] moment orientation, 2) keep 8 symmetry operations
> obtained for [110] operations, 3) one E symmetry operation - full BZ
> integration.
> The MAE energy is calculated 1) as total energy difference 2) as a
> difference of band structure energy, EBND.
>
> Following results were obtained:
>  >1)
> 100 - 8 SYM OP:
> nk=16x16x17-5000: K = 6.53575196338352 meV/fu
> nk=18x18x20-7000: K = 6.49467997718602 meV/fu
> nk=16x16x17-5000: K = 15.4869591999841 meV/fu - EBND
> nk=18x18x20-7000: K = -5.3348728267 meV/fu - EBND
>  >2)
> [110] - 8 SYM OP:
> 16x16x17-5000: K = 6.56594401516486 meV/fu
> 18x18x20-7000: K = 6.47836000134703 meV/fu
> 16x16x17-5000: K = 23.350166399905 meV/fu - EBND
> 18x18x20-7000: K = 24.0896663999706 meV/fu - EBND
>  >3)
> FBZ - 1 SYM OP:
> 16x16x17-5000: K = 6.48733603011351 meV/fu
> 18x18x20-7000: K = 6.45932000479661 meV/fu
> 16x16x17-5000: K = -23.450821642 meV/fu - EBND
> 18x18x20-7000: K = -14.726882399907 meV/fu - EBND
>
> The total energy results for MAE, K, are well converged and insensitive
> to in-plane magnetization orientation.
> While, K value calculated from band structure energy, EBND, behaved strange.
> Expectedly, both ways of K calculation gives close result for regular
> GGA (the force theorem).
>
> Do you know what is source of such irregular EBND difference behavior
> for GGA+U calculaions?
> Thank you,
>
> German
>
>
> Dr. German D Samolyuk
> Materials Theory Group
> Materials Science & Technology Division
> Oak Ridge National Laboratory
> Post Office Box 2008
> Oak Ridge, TN 37831-6138
> (865) 241-5394
> (865) 241-3650 (FAX)
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> https://urldefense.us/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=ehUR2Buww5fZnmxtmucvG4rG0eY-ytyOksYJKFcnpSh81YvCsPa_YPLcVgnGV6Xs=nf3gP4WvSgZ0WXQixWNclwYcFOw9C2S4-fB9Km9aE90=
> SEARCH the MAILING-LIST at:  
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: 
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Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co

2023-11-29 Thread Samolyuk, German D. via Wien

I take last set from
>grep EIGEN case.scf
for two orientations

The values in case.scf2up and case.scf2dn are the same

Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)

From: Wien  on behalf of Peter Blaha 

Sent: Wednesday, November 29, 2023 2:57 PM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: [EXTERNAL] Re: [Wien] YCo5 magnetic anisotropy calculations with GGA+U 
on Co

Please list all the steps you do for the EBND calculation for the GGA+U
case.
I'd expect you do something wrong in this case.


Am 28.11.2023 um 20:22 schrieb Samolyuk, German D. via Wien:
> Dear colleagues,
>
> I'm calculating magnetic anisotropy in YCo5 within GGA+U approach with
> U-J=0.08 Ry Co d-states, wien2k_19.
>
> To obtain the MAE, K, value the fully self-consistent calculations were
> executed for in plane and along z-axis magnetic moment orientation. the
> self-consistency is important for case of GGA+U.
> Three sets of calculations were executed 1) keep 8 symmetry operation
> obtained for [100] moment orientation, 2) keep 8 symmetry operations
> obtained for [110] operations, 3) one E symmetry operation - full BZ
> integration.
> The MAE energy is calculated 1) as total energy difference 2) as a
> difference of band structure energy, EBND.
>
> Following results were obtained:
>  >1)
> 100 - 8 SYM OP:
> nk=16x16x17-5000: K = 6.53575196338352 meV/fu
> nk=18x18x20-7000: K = 6.49467997718602 meV/fu
> nk=16x16x17-5000: K = 15.4869591999841 meV/fu - EBND
> nk=18x18x20-7000: K = -5.3348728267 meV/fu - EBND
>  >2)
> [110] - 8 SYM OP:
> 16x16x17-5000: K = 6.56594401516486 meV/fu
> 18x18x20-7000: K = 6.47836000134703 meV/fu
> 16x16x17-5000: K = 23.350166399905 meV/fu - EBND
> 18x18x20-7000: K = 24.0896663999706 meV/fu - EBND
>  >3)
> FBZ - 1 SYM OP:
> 16x16x17-5000: K = 6.48733603011351 meV/fu
> 18x18x20-7000: K = 6.45932000479661 meV/fu
> 16x16x17-5000: K = -23.450821642 meV/fu - EBND
> 18x18x20-7000: K = -14.726882399907 meV/fu - EBND
>
> The total energy results for MAE, K, are well converged and insensitive
> to in-plane magnetization orientation.
> While, K value calculated from band structure energy, EBND, behaved strange.
> Expectedly, both ways of K calculation gives close result for regular
> GGA (the force theorem).
>
> Do you know what is source of such irregular EBND difference behavior
> for GGA+U calculaions?
> Thank you,
>
> German
>
>
> Dr. German D Samolyuk
> Materials Theory Group
> Materials Science & Technology Division
> Oak Ridge National Laboratory
> Post Office Box 2008
> Oak Ridge, TN 37831-6138
> (865) 241-5394
> (865) 241-3650 (FAX)
>
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Re: [Wien] YCo5 magnetic anisotropy calculations with GGA+U on Co

2023-11-29 Thread Peter Blaha

Please list all the steps you do for the EBND calculation for the GGA+U 
case.

I'd expect you do something wrong in this case.


Am 28.11.2023 um 20:22 schrieb Samolyuk, German D. via Wien:

Dear colleagues,

I'm calculating magnetic anisotropy in YCo5 within GGA+U approach with 
U-J=0.08 Ry Co d-states, wien2k_19.


To obtain the MAE, K, value the fully self-consistent calculations were 
executed for in plane and along z-axis magnetic moment orientation. the 
self-consistency is important for case of GGA+U.
Three sets of calculations were executed 1) keep 8 symmetry operation  
obtained for [100] moment orientation, 2) keep 8 symmetry operations 
obtained for [110] operations, 3) one E symmetry operation - full BZ 
integration.
The MAE energy is calculated 1) as total energy difference 2) as a 
difference of band structure energy, EBND.


Following results were obtained:
 >1)
100 - 8 SYM OP:
nk=16x16x17-5000: K = 6.53575196338352 meV/fu
nk=18x18x20-7000: K = 6.49467997718602 meV/fu
nk=16x16x17-5000: K = 15.4869591999841 meV/fu - EBND
nk=18x18x20-7000: K = -5.3348728267 meV/fu - EBND
 >2)
[110] - 8 SYM OP:
16x16x17-5000: K = 6.56594401516486 meV/fu
18x18x20-7000: K = 6.47836000134703 meV/fu
16x16x17-5000: K = 23.350166399905 meV/fu - EBND
18x18x20-7000: K = 24.0896663999706 meV/fu - EBND
 >3)
FBZ - 1 SYM OP:
16x16x17-5000: K = 6.48733603011351 meV/fu
18x18x20-7000: K = 6.45932000479661 meV/fu
16x16x17-5000: K = -23.450821642 meV/fu - EBND
18x18x20-7000: K = -14.726882399907 meV/fu - EBND

The total energy results for MAE, K, are well converged and insensitive 
to in-plane magnetization orientation.

While, K value calculated from band structure energy, EBND, behaved strange.
Expectedly, both ways of K calculation gives close result for regular 
GGA (the force theorem).


Do you know what is source of such irregular EBND difference behavior 
for GGA+U calculaions?

Thank you,

German


Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)

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--
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Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] Volume optimization of Sulfur

2023-11-29 Thread shamik chakrabarti

Dear Wien2k users,

 I have started volume optimization of Sulfur
with orthorhombic & rombohedral phase. However, even after 30% increase of
the initial volume I didn't get the minima. I have attached the struct file
for both the phases. Is it that the cif file is wrong or I am doing
something wrong?

Looking forward to hearing from you eagerly.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


alphaS_opt_initial.struct
Description: Binary data


R3_S_opt_initial.struct
Description: Binary data
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Re: [Wien] WIEN2k-3233

2023-11-29 Thread Peter Blaha

On a supercomputer usually all the required software is installed. 
However, in most cases it is not available as default, but with some 
commands you can get it.

Many systems use "modules", which one can load (best in .bashrc).
But we cannot know of your supercomputer deployes software via modules 
or some other software.
As was said, you have to ask the sysadmin or study any online docu for 
your supercomputer.


Am 28.11.2023 um 21:46 schrieb Safae Benyoussef:

Hello,
Thank you for your response.
I think that my previous email was not very clear.
I followed the commands from the code installation.
First, I got a clean license for me only, I copied the code folder and 
put it on my account and the technicians of the supercomputer asked me 
to ask you the question if I could install the code on my user account only.
I tried to do it but there is a problem to specify the compiler I typed 
ifort
then it detects that the compiler path and the fftw n blas packages ... 
do not exist on the account

then the question how I can specify the packages path and install it.

Cordially,
Safae Benyoussef


Le mar. 28 nov. 2023 à 15:30, Safae Benyoussef 
mailto:safaebenyous...@gmail.com>> a écrit :


Hello,

I would like to inform you that I am trying to install the code in
my account on a supercomputer.

I would greatly appreciate your guidance.

Thank you in advance for your assistance.

Cordially,

Safae Benyoussef


Le mar. 28 nov. 2023 à 12:59, Safae Benyoussef
mailto:safaebenyous...@gmail.com>> a écrit :

Hello,

I am writing to seek your assistance in the installation of the
code.

Could you tell me how to install the code in the user account
and call the libraries: ifort, fftw...

I would greatly appreciate your guidance.

Thank you in advance for your assistance.

Cordially,

Safae Benyoussef


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--
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Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] WIEN2k-3233

2023-11-29 Thread Laurence Marks

Please ask your technician (sys_admin) where ifort is on the supercomputer.
They may also have fftw3 already present. These are not things we can
really answer because we cannot see what is on your system.

On Wed, Nov 29, 2023 at 1:06 PM Safae Benyoussef 
wrote:

> Hello,
> Thank you for your response.
> I think that my previous email was not very clear.
> I followed the commands from the code installation.
> First, I got a clean license for me only, I copied the code folder and put
> it on my account and the technicians of the supercomputer asked me to ask
> you the question if I could install the code on my user account only.
> I tried to do it but there is a problem to specify the compiler I typed
> ifort
> then it detects that the compiler path and the fftw n blas packages ... do
> not exist on the account
> then the question how I can specify the packages path and install it.
>
> Cordially,
> Safae Benyoussef
>
>
> Le mar. 28 nov. 2023 à 15:30, Safae Benyoussef 
> a écrit :
>
>> Hello,
>>
>> I would like to inform you that I am trying to install the code in my
>> account on a supercomputer.
>>
>> I would greatly appreciate your guidance.
>>
>> Thank you in advance for your assistance.
>>
>> Cordially,
>>
>> Safae Benyoussef
>>
>> Le mar. 28 nov. 2023 à 12:59, Safae Benyoussef 
>> a écrit :
>>
>>> Hello,
>>>
>>> I am writing to seek your assistance in the installation of the code.
>>>
>>> Could you tell me how to install the code in the user account and call
>>> the libraries: ifort, fftw...
>>>
>>> I would greatly appreciate your guidance.
>>>
>>> Thank you in advance for your assistance.
>>>
>>> Cordially,
>>>
>>> Safae Benyoussef
>>>
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>


-- 
Emeritus Professor Laurence Marks (Laurie)
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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Re: [Wien] WIEN2k-3233

2023-11-29 Thread Safae Benyoussef

Hello,
Thank you for your response.
I think that my previous email was not very clear.
I followed the commands from the code installation.
First, I got a clean license for me only, I copied the code folder and put
it on my account and the technicians of the supercomputer asked me to ask
you the question if I could install the code on my user account only.
I tried to do it but there is a problem to specify the compiler I typed
ifort
then it detects that the compiler path and the fftw n blas packages ... do
not exist on the account
then the question how I can specify the packages path and install it.

Cordially,
Safae Benyoussef


Le mar. 28 nov. 2023 à 15:30, Safae Benyoussef 
a écrit :

> Hello,
>
> I would like to inform you that I am trying to install the code in my
> account on a supercomputer.
>
> I would greatly appreciate your guidance.
>
> Thank you in advance for your assistance.
>
> Cordially,
>
> Safae Benyoussef
>
> Le mar. 28 nov. 2023 à 12:59, Safae Benyoussef 
> a écrit :
>
>> Hello,
>>
>> I am writing to seek your assistance in the installation of the code.
>>
>> Could you tell me how to install the code in the user account and call
>> the libraries: ifort, fftw...
>>
>> I would greatly appreciate your guidance.
>>
>> Thank you in advance for your assistance.
>>
>> Cordially,
>>
>> Safae Benyoussef
>>
>
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[Wien] YCo5 magnetic anisotropy calculations with GGA+U on Co

2023-11-29 Thread Samolyuk, German D. via Wien

Dear colleagues,

I'm calculating magnetic anisotropy in YCo5 within GGA+U approach with U-J=0.08 
Ry Co d-states, wien2k_19.

To obtain the MAE, K, value the fully self-consistent calculations were 
executed for in plane and along z-axis magnetic moment orientation. the 
self-consistency is important for case of GGA+U.
Three sets of calculations were executed 1) keep 8 symmetry operation  obtained 
for [100] moment orientation, 2) keep 8 symmetry operations obtained for [110] 
operations, 3) one E symmetry operation - full BZ integration.
The MAE energy is calculated 1) as total energy difference 2) as a difference 
of band structure energy, EBND.

Following results were obtained:
>1)
100 - 8 SYM OP:
nk=16x16x17-5000: K = 6.53575196338352 meV/fu
nk=18x18x20-7000: K = 6.49467997718602 meV/fu
nk=16x16x17-5000: K = 15.4869591999841 meV/fu - EBND
nk=18x18x20-7000: K = -5.3348728267 meV/fu - EBND
>2)
[110] - 8 SYM OP:
16x16x17-5000: K = 6.56594401516486 meV/fu
18x18x20-7000: K = 6.47836000134703 meV/fu
16x16x17-5000: K = 23.350166399905 meV/fu - EBND
18x18x20-7000: K = 24.0896663999706 meV/fu - EBND
>3)
FBZ - 1 SYM OP:
16x16x17-5000: K = 6.48733603011351 meV/fu
18x18x20-7000: K = 6.45932000479661 meV/fu
16x16x17-5000: K = -23.450821642 meV/fu - EBND
18x18x20-7000: K = -14.726882399907 meV/fu - EBND

The total energy results for MAE, K, are well converged and insensitive to 
in-plane magnetization orientation.
While, K value calculated from band structure energy, EBND, behaved strange.
Expectedly, both ways of K calculation gives close result for regular GGA (the 
force theorem).

Do you know what is source of such irregular EBND difference behavior for GGA+U 
calculaions?

Thank you,

German


Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
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Re: [Wien] Volume optimization of Sulfur

Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co

Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co

Re: [Wien] Volume optimization of Sulfur

Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co

Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co

Re: [Wien] YCo5 magnetic anisotropy calculations with GGA+U on Co

[Wien] Volume optimization of Sulfur

Re: [Wien] WIEN2k-3233

Re: [Wien] WIEN2k-3233

Re: [Wien] WIEN2k-3233

[Wien] YCo5 magnetic anisotropy calculations with GGA+U on Co

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