[Wien] Error in structure file of a cubic NiTiSn generated by calLa_Pre program

[Osama Yassin]

Dear Wien2k developers and users


I have optimized the lattice geometry of a cubic NiTiSn half-Heusler alloys by 
using both BPE-GGA and SCAN functionals.


After obtaining the EOS I had generated structure files at different pressure 
values in the range from 1 to 15 GPa.


The generated lattice constant is so small and thus an error appears with nn 
execution (unphysical rmt value).


Here is the output of the lattice optimization done by Wien2k v17.1

 Equation of state: EOS2 (PRB52,8064)info   2
 a,b,c,d-17137.653776   734.841266 -5894.224839 15544.779981
 V0,B(GPa),BP,E0   355.6656   125.8716 6.1900
cubic lattice parameter:   11.2469 bohr = 5.9516 Ang

 Equation of state: Murnaghaninfo   7
 E=E0+[B*V/BP*(1/(BP-1)*(V0/V)**BP +1)-B*V0/(BP-1)]/14703.6
 Pressure=B/BP*((V0/V)**BP -1)
 V0,B(GPa),BP,E0   355.6503   124.9491 6.2049 -17107.648797
cubic lattice parameter:   11.2468 bohr = 5.9515 Ang
 vol   energy de(EOS2)  de(Murnaghan)  Pressure(GPa)
 338.8098   -17107.645076 0.000111 0.93  7.072
 328.2219   -17107.637809-0.37-0.29 12.997
 352.9268   -17107.648746 0.36 0.40  0.984
 354.6915   -17107.648662-0.000128-0.000124  0.340
 356.4561   -17107.648672-0.000122-0.000117 -0.281
 367.0439   -17107.647560 0.000203 0.000203 -3.579
 377.6317   -17107.643718-0.63-0.66 -6.257
  Sigma:  0.000114 0.000111

The output of the calLa_Pre for 1 GPa pressure is


 V0,B(GPa),BP   355.6503   124.9491 6.2049
 11.217986 11.217986 11.217986 90.00 90.00 90.00
new Volume,Cof,b/a ratio,c/a ratio ->352.8832  0.25  1.00  
1.00
new a,b,c ->  7.066597  7.066597  7.066597

As it can be seen from the result of the lattice optimization a pressure of 
12.997 GPa is applicable to this structure.

My question why the lattice generated by calLa_Pre is so small for this 
structure at 1 GPa?.

O A Yassin



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Re: [Wien] Lapwso crashes with Intel 2018 update 1

[Osama Yassin]

Dear Gavin


- Compilation with the option -assume buffered_io did not solve the problem.

- By using the file 
get_nloat.f<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16589/get_nloat.f>
 provided by Eamon McDermott, the nloat message disappeared but a new error 
appeared after lapwso end

L2main - QTL-B Error

<http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html>Thus I conclude that 
it is because of compilation issue related to Intel FC 2018 update 1.

Still working on it and looking for your help.

Osama

QTL-B - FAQ - WIEN2k<http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html>
susi.theochem.tuwien.ac.at
In some cases (mostly when the spheres are extremely small or you have heavy 
elements) it may even happen, that during the (first or later) scf-cycle LAPW2 
stops with ...





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From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo 
<gs...@crimson.ua.edu>
Sent: Saturday, January 13, 2018 7:04:36 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Lapwso crashes with Intel 2018 update 1


It does look like that might be caused by the Intel compiler version (2018 
update 1) that you are using.


Have you tried compiling with -assume nobuffered_io [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html ]?


increase nloat in module -> This likely means the nloat value of the MODULE 
param block in SRC_lapwso/modules.F.  However, that comment might be old such 
that I don't recommend changing the value by hand, because it looks like the 
code in get_nloat.f now automatically adjusts the nloat value for you.


Have you tried Eamon's workaround fix for get_nloat.f [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16589.html ]?

On 1/12/2018 11:12 PM, Osama Yassin wrote:

Dear Gavin Abo


- I have installed Intel Compiler 2108 update 1. Then Wien2k 17.1 was complied 
successfully (serial and parallel).

- Normal SCF cycles completed successfully using SCAN meta-GGA or PBE-GGA.

- SOC was initiated from the command line using initiso_lapw. The case.inso is



WFFIL
4  0  0 llmax,ipr,kpot
-10  1.5Emin, Emax
0 0 1   h,k,l (direction of magnetization)
 0   number of atoms with RLO
0 0  number of atoms without SO, atomnumbers

- the case.in1 is:



WFFIL  EF=.611376857619   (WFFIL, WFPRI, ENFIL, SUPWF)
  7.00 11   4   ELPA pxq hm (R-MT*K-MAX,MAX L IN
  0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 10.30 0. CONT 1
 1   -3.77 0.0001 STOP 1
 20.30 0.0010 CONT 1
 00.30 0. CONT 1
K-VECTORS FROM UNIT:4   -9.0   5.019   emin / de (emax=Ef+de) / nband

- The lapwso crashes

>   stop error

[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm 
-f .lock_$lockfile[$p] ) >> .timeso_$loop
 increase nloat in module  (atpar --- lo part)  53  52
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm 
-f .lock_$lockfile[$p] ) >> .timeso_$loop
[2]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm 
-f .lock_$lockfile[$p] ) >> .timeso_$loop
TOO MANY BANDS:

- changing the number of bands does not succeed.

- On another run I get this: Here i used mBJ+soc. Previously this case was 
successful with intel 2017.


lapwso 004043AA  Unknown   Unknown  Unknown
libc-2.24.so   1460B54A0431  __libc_start_main Unknown  Unknown
lapwso 004044AE  Unknown   Unknown  Unknown
lapwso 0042043E  MAIN__591  lapwso.F
lapwso 00414D18  hmsec_231  hmsec.F
lapwso 0040DDE7  abclm_187  abclm.F
lapwso 00421B94  lomain_55  lomain.F
libpthread-2.24.s  1460B611D5D0  Unknown   Unknown  Unknown
lapwso 0044490D  Unknown   Unknown  Unknown
Image  PCRoutineLineSource
forrtl: severe (174): SIGSEGV, segmentation fault occurred
TOO MANY KJS:

- What does increase nloat in module .

best wishes






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[Wien] Lapwso crashes with Intel 2018 update 1

[Osama Yassin]

Dear Gavin Abo


- I have installed Intel Compiler 2108 update 1. Then Wien2k 17.1 was complied 
successfully (serial and parallel).

- Normal SCF cycles completed successfully using SCAN meta-GGA or PBE-GGA.

- SOC was initiated from the command line using initiso_lapw. The case.inso is



WFFIL
4  0  0 llmax,ipr,kpot
-10  1.5Emin, Emax
0 0 1   h,k,l (direction of magnetization)
 0   number of atoms with RLO
0 0  number of atoms without SO, atomnumbers

- the case.in1 is:



WFFIL  EF=.611376857619   (WFFIL, WFPRI, ENFIL, SUPWF)
  7.00 11   4   ELPA pxq hm (R-MT*K-MAX,MAX L IN
  0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 10.30 0. CONT 1
 1   -3.77 0.0001 STOP 1
 20.30 0.0010 CONT 1
 00.30 0. CONT 1
K-VECTORS FROM UNIT:4   -9.0   5.019   emin / de (emax=Ef+de) / nband

- The lapwso crashes

>   stop error

[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm 
-f .lock_$lockfile[$p] ) >> .timeso_$loop
 increase nloat in module  (atpar --- lo part)  53  52
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm 
-f .lock_$lockfile[$p] ) >> .timeso_$loop
[2]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm 
-f .lock_$lockfile[$p] ) >> .timeso_$loop
TOO MANY BANDS:

- changing the number of bands does not succeed.

- On another run I get this: Here i used mBJ+soc. Previously this case was 
successful with intel 2017.


lapwso 004043AA  Unknown   Unknown  Unknown
libc-2.24.so   1460B54A0431  __libc_start_main Unknown  Unknown
lapwso 004044AE  Unknown   Unknown  Unknown
lapwso 0042043E  MAIN__591  lapwso.F
lapwso 00414D18  hmsec_231  hmsec.F
lapwso 0040DDE7  abclm_187  abclm.F
lapwso 00421B94  lomain_55  lomain.F
libpthread-2.24.s  1460B611D5D0  Unknown   Unknown  Unknown
lapwso 0044490D  Unknown   Unknown  Unknown
Image  PCRoutineLineSource
forrtl: severe (174): SIGSEGV, segmentation fault occurred
TOO MANY KJS:

- What does increase nloat in module .

best wishes





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[Wien] A query on the header of case.qtl for DOS

[Osama Yassin]

Dear all,


It was possible to plot the DOS of 2g and t2g orbital without any problem. In 
Wien2k 17.1 the header of the case.qtl file is changed to dx2-y2, dz2, dx, dy 
and dz ..etc. There is a note that we can plot eg and t2g orbitals, but does 
work.


Any comment or advice is this regard to plot eg and t2g using Wien2k.


O A Yassin


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Re: [Wien] SCAN meta-GGA+ DFT-D

[Osama Yassin]

Dear Gavin and Tran


It is now working after renaming the file to:


.dftd3par.localhost.localdomain


Thank you very much.


Osama


Sent from Outlook<http://aka.ms/weboutlook>

From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo 
<gs...@crimson.ua.edu>
Sent: Wednesday, December 27, 2017 5:50:09 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] SCAN meta-GGA+ DFT-D


The following you say you have containing 3 dots


.dftd3.par.localhost

is not that same as 2 dots:

.dftd3par.localhost

The hostname localhost might be okay or it might not be.  Your case.dayfile 
indicates that your hostname may need to be localhost.localdomain.  Thus, you 
might need to name the file:

.dftd3.par.localhost.localdomain

However, I don't know if dftd3 will have a problem the dot in 
localhost.localdomain. If it is not able to handle the dot, you could try 
making an dotless alias for 127.0.0.1 in /etc/hosts:

http://manpages.ubuntu.com/manpages/zesty/man5/hosts.5.html
https://en.wikipedia.org/wiki/Localhost

On 12/27/2017 6:57 AM, Osama Yassin wrote:

Dear Tran and Gavin

I followed your recommendations as follows


1- File name: .dftd3.par.localhost

2- File location: /home/osama

3- File content: 1.0 0.538 0.0 5.42 0.0 4

4- case.indftd3:

method bj
func   none
grad   yes
pbcyes
abcyes
cutoff 95
cnthr  40
numno


The run gives:


>   stop error

>   dftd3   (16:48:34)
>   struct2poscar   (16:48:34)
 .machine0 : 3 processors
>   lapw0 -dftd3 -p (16:48:31) starting parallel lapw0 at Wed Dec 27 
> 16:48:31 +03 2017

cycle 1 (Wed Dec 27 16:48:31 +03 2017)  (40/99 to go)

start   (Wed Dec 27 16:48:31 +03 2017) with lapw0 (40/99 to go)


using WIEN2k_17.1 (Release 30/6/2017) in /home/osama/Wien2k171
on localhost.localdomain with PID 24331

Please comment about this

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Re: [Wien] SCAN meta-GGA+ DFT-D

[Osama Yassin]

Dear Tran and Gavin

I followed your recommendations as follows


1- File name: .dftd3.par.localhost

2- File location: /home/osama

3- File content: 1.0 0.538 0.0 5.42 0.0 4

4- case.indftd3:

method bj
func   none
grad   yes
pbcyes
abcyes
cutoff 95
cnthr  40
numno


The run gives:


>   stop error

>   dftd3   (16:48:34)
>   struct2poscar   (16:48:34)
 .machine0 : 3 processors
>   lapw0 -dftd3 -p (16:48:31) starting parallel lapw0 at Wed Dec 27 
> 16:48:31 +03 2017

cycle 1 (Wed Dec 27 16:48:31 +03 2017)  (40/99 to go)

start   (Wed Dec 27 16:48:31 +03 2017) with lapw0 (40/99 to go)


using WIEN2k_17.1 (Release 30/6/2017) in /home/osama/Wien2k171
on localhost.localdomain with PID 24331

Please comment about this



Sent from Outlook<http://aka.ms/weboutlook>

From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of 
t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at>
Sent: Wednesday, December 27, 2017 3:42:22 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] SCAN meta-GGA+ DFT-D

8 was a typo. Explanations about the name of the file are here:
https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/man.pdf
For SCAN, the file contains
1.0 0.538 0.0 5.42 0.0 4

and in the 2nd line of case.indftd3, "default" has to be replaced
by "none".


On Wednesday 2017-12-27 06:36, Osama Yassin wrote:

>Date: Wed, 27 Dec 2017 06:36:14
>From: Osama Yassin <oayassi...@outlook.com>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] SCAN meta-GGA+ DFT-D
>
>
>Dear Prof Tran
>
>
>I created the file .dftd3par.localhost (localhost is my hostname) and placed 
>it in my home directory. However, dftd3 stops with error after lapw0. You 
>mentioned
>in your email that the name name has to be "8.dftd3par.hostname". Is the 
>number "8" is a typo or it has to be there?!.
>
>
>I understand that the file is a free format and the parameters are to be in 
>the following sequence (for BJ)
>
>
>1 0.538 0 5.42 4
>
>where:
>
>s6=1
>
>a1= 0.538
>
>s8=05.42
>
>a2=version
>
>alpha is not used
>
>What is wrong with me?
>
>Osama
>
>
>Sent from Outlook
>
>
>From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of 
>t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at>
>Sent: Tuesday, December 26, 2017 11:17:25 PM
>To: A Mailing list for WIEN2k users
>Subject: Re: [Wien] SCAN meta-GGA+ DFT-D
>Hi,
>
>SCAN and D3 were combined here
>https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.115144
>
>To use this method, you need to specify parameters in a file
>8.dftd3par.hostname). More details are in Sec. 7.2 of the user's guide.
>
>FT
>
>
>On Tuesday 2017-12-26 17:57, Osama Yassin wrote:
>
>>Date: Tue, 26 Dec 2017 17:57:57
>>From: Osama Yassin <oayassi...@outlook.com>
>>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>>Subject: [Wien] SCAN meta-GGA+ DFT-D
>>
>>
>>Hello
>>
>>
>>Is the the SCAN and/or revTPSS meta-GGA functionals compatible with DFT-D?..
>>
>>
>>Sent from Outlook
>>
>>
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Re: [Wien] SCAN meta-GGA+ DFT-D

[Osama Yassin]

Dear Prof Tran


I created the file .dftd3par.localhost (localhost is my hostname) and placed it 
in my home directory. However, dftd3 stops with error after lapw0. You 
mentioned in your email that the name name has to be "8.dftd3par.hostname". Is 
the number "8" is a typo or it has to be there?!.


I understand that the file is a free format and the parameters are to be in the 
following sequence (for BJ)


1 0.538 0 5.42 4

where:

s6=1

a1= 0.538

s8=05.42

a2=version

alpha is not used

What is wrong with me?

Osama


Sent from Outlook<http://aka.ms/weboutlook>

From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of 
t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at>
Sent: Tuesday, December 26, 2017 11:17:25 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] SCAN meta-GGA+ DFT-D

Hi,

SCAN and D3 were combined here
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.115144

To use this method, you need to specify parameters in a file
8.dftd3par.hostname). More details are in Sec. 7.2 of the user's guide.

FT


On Tuesday 2017-12-26 17:57, Osama Yassin wrote:

>Date: Tue, 26 Dec 2017 17:57:57
>From: Osama Yassin <oayassi...@outlook.com>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>Subject: [Wien] SCAN meta-GGA+ DFT-D
>
>
>Hello
>
>
>Is the the SCAN and/or revTPSS meta-GGA functionals compatible with DFT-D?..
>
>
>Sent from Outlook
>
>
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Re: [Wien] SCAN meta-GGA+ DFT-D

[Osama Yassin]

Thank you

Get Outlook for Android<https://aka.ms/ghei36>


From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of 
t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at>
Sent: Tuesday, December 26, 2017 11:17:25 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] SCAN meta-GGA+ DFT-D

Hi,

SCAN and D3 were combined here
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.115144

To use this method, you need to specify parameters in a file
8.dftd3par.hostname). More details are in Sec. 7.2 of the user's guide.

FT


On Tuesday 2017-12-26 17:57, Osama Yassin wrote:

>Date: Tue, 26 Dec 2017 17:57:57
>From: Osama Yassin <oayassi...@outlook.com>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>Subject: [Wien] SCAN meta-GGA+ DFT-D
>
>
>Hello
>
>
>Is the the SCAN and/or revTPSS meta-GGA functionals compatible with DFT-D?..
>
>
>Sent from Outlook
>
>
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[Wien] SCAN meta-GGA+ DFT-D

[Osama Yassin]

Hello


Is the the SCAN and/or revTPSS meta-GGA functionals compatible with DFT-D?..


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Re: [Wien] A problem with band structure calculations: lapw1c

[Osama Yassin]

Thank you Dr Abo


I did not note this post earlier. However, it has correct the problem  I 
mentioned but giving another one on plotting. If I failed to sort it out I may 
come back to you.


O A Yassin


Sent from Outlook<http://aka.ms/weboutlook>

From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo 
<gs...@crimson.ua.edu>
Sent: Friday, November 10, 2017 8:58:59 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] A problem with band structure calculations: lapw1c


This might be because of the bugs that were reported before.  Are you using the 
fixed band.pl and scf.pl files from the post:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html

On 11/8/2017 12:42 PM, Osama Yassin wrote:

Dear Prof Blaha


I'm doing some calculations on Fe-doped ZnS (cubic with SG 216) using Wien2k 
17.1.

1- I set the k-mesh to 10x10x10 which correspond to 47 k-points.

2- The scf ended successfully.

3- Upon trying to plot the band structure I got the following error

forrtl: severe (24): end-of-file during read, unit 5, file 
/home/osama/osama.in1c
Image  PCRoutineLineSource
lapw1c 00461D5C  Unknown   Unknown  Unknown
lapw1c 00498EF9  Unknown   Unknown  Unknown
lapw1c 0043C27E  parallel_mp_init_  75  
modules_tmp_.F
lapw1c 0041677E  gtfnam_89  
gtfnam_tmp_.F
lapw1c 0042F625  MAIN__ 35  lapw1_tmp_.F
lapw1c 0040446E  Unknown   Unknown  Unknown
libc-2.23.so   2AEDC7201731  __libc_start_main Unknown  Unknown
lapw1c 00404369  Unknown   Unknown  Unknown
0.003u 0.003s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
error: command   /home/osama/Wien2k171/lapw1c uplapw1.def   failed

this means it calls lapw1c instead of lapw1. Why this is happening since the 
calculations are in a complex mode?. in another words, why w2web does set the 
command line: x lapw1 -band -up instead of x lapw1c -band - up?


If the command x  lapw1c -band -up  is executed from the terminal everything 
run  without error.


Can you please clarify me this situation. Am I doing something wrong or it is a 
bug?.


Best wishes


Osama
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[Wien] A problem with band structure calculations: lapw1c

[Osama Yassin]

Dear Prof Blaha


I'm doing some calculations on Fe-doped ZnS (cubic with SG 216) using Wien2k 
17.1.

1- I set the k-mesh to 10x10x10 which correspond to 47 k-points.

2- The scf ended successfully.

3- Upon trying to plot the band structure I got the following error

forrtl: severe (24): end-of-file during read, unit 5, file 
/home/osama/osama.in1c
Image  PCRoutineLineSource
lapw1c 00461D5C  Unknown   Unknown  Unknown
lapw1c 00498EF9  Unknown   Unknown  Unknown
lapw1c 0043C27E  parallel_mp_init_  75  
modules_tmp_.F
lapw1c 0041677E  gtfnam_89  
gtfnam_tmp_.F
lapw1c 0042F625  MAIN__ 35  lapw1_tmp_.F
lapw1c 0040446E  Unknown   Unknown  Unknown
libc-2.23.so   2AEDC7201731  __libc_start_main Unknown  Unknown
lapw1c 00404369  Unknown   Unknown  Unknown
0.003u 0.003s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
error: command   /home/osama/Wien2k171/lapw1c uplapw1.def   failed

this means it calls lapw1c instead of lapw1. Why this is happening since the 
calculations are in a complex mode?. in another words, why w2web does set the 
command line: x lapw1 -band -up instead of x lapw1c -band - up?


If the command x  lapw1c -band -up  is executed from the terminal everything 
run  without error.


Can you please clarify me this situation. Am I doing something wrong or it is a 
bug?.


Best wishes


Osama


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[Wien] Optimizing monoclinic lattice

[Osama Yassin]

Dear Wien2k users and developers,,


1- For optimizing the geometry of a monoclinic lattice we use option 7 (4D). My 
question: will it going to change the volume or  only varying a,b,c and beta at 
constant volume?.


2- If varying a,b,c and beta at constant volume, then any new generated 
structures at different pressures can be relaxed without affecting their 
volumes, Is it true?.



Best wishes


O A Yassin



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[Wien] On the usage of constant V-matrix

[Osama Yassin]

Dear  Wien2k developers and users..


1- When it is useful to use LDA+U correction  with constant V-matrix?.

2- Is it only applicable with LDA?

3- What are the necessary steps to do it?. Is the procedure, suggested by F 
Tran, the only way to do LDA+U correction with constant V-matrix?

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2015-December/024014.html

1) change manually the occupation (that you need to know) in
case.dmatup/dn of a LDA+U calculation,
2) execute "x orb -up/dn" to generate case.vorbup/dn
3) run LDA+U with -orbc instead of -orb
4) save the contrained calculation when it is finished
4) run LDA+U or mBJ as usual.


4- Can you please give an interpretation of the case.dmatup/dn file?.


Best regards

Osama


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Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

[Osama Yassin]

Going back to the usersguide pages 172-173 and follow the instructions as 
stated, the outcome of  w_p up/dn is identical (6.1929 eV). Thus the average is 
still the low!.



Sent from Outlook<http://aka.ms/weboutlook>

From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha 
<pbl...@theochem.tuwien.ac.at>
Sent: Monday, July 3, 2017 1:44:06 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Fw: The dielectric constant from spin polarirzed 
calculations has doubled values than that of the non-sp

The usersguide already says:

(For a metal, the Plasma-frequencies (intraband transitions) for up and
dn should be added, but then divided by 2, before using x kram.)

I'll issue an additional hint in the outputjointup/dn file.

On 07/03/2017 12:16 PM, Osama Yassin wrote:
> Another issue, after fixing the spin-polarized-soc issue, is that the
> value of the plasma frequency (w_p) becomes less than  that obtained
> from the non-spin polarized calculations.
>
> For my case, the spin polarized one gave me w_p to be about 6.4 eV while
> it is 9.01 eV for the non-sp case.
>
>
> May you have a look into this
>
> 
> *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of
> Peter Blaha <pbl...@theochem.tuwien.ac.at>
> *Sent:* Monday, July 3, 2017 9:52:29 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Fw: The dielectric constant from spin polarirzed
> calculations has doubled values than that of the non-sp
>
> Thanks for your report. Your findings are absolutely correct.
>
> I only fixed the normalization for non-spinpolarized SO calculations,
> but not the spin-polarized ones.
>
> The new opmain.f (SRC_optic) should correct this.
>
> Regards
>
> PS: WIEN2k_17.1 will be released very soon (and will contain all the fixes)
>
> On 07/02/2017 02:38 PM, Osama Yassin wrote:
>>
>> Dear Prof Blaha
>>
>>
>> Two months ago, you have fixed  problems with OPTIC and JOINT files.
>>
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html
>>
>>
>> To calculate the optical properties of Au using DFT+U/EECE , we should
>> do spin polarized calculations as we know. However, I noted that the
>> values of the dielectric constant from the spin-polarized calculation is
>> twice that of the non-spin polarized one.
>>
>>
>> To confirm my notice I copied case.jointup file to case.joint then
>> proceeded as usual. I found that the values obtained from the spin-up
>> only is equal to that of the non-spin polarized calculations.
>>
>>
>> - Does the step of adding the spin up and the spin down calculation
>> produce the correct normalization?.
>>
>>
>> Best regards
>>
>>
>> Osama
>>
>>
>> Sent from Outlook <http://aka.ms/weboutlook>
>>
>>
>> ___
>> 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
>>
>
> --
>
>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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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
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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] A quiry on TBmBJ+EECE calculations.

[Osama Yassin]

Yes I did.

Get Outlook for Android<https://aka.ms/ghei36>



From: t...@theochem.tuwien.ac.at
Sent: Sunday, 2 July, 4:23 pm
Subject: Re: [Wien] A quiry on TBmBJ+EECE calculations.
To: A Mailing list for WIEN2k users


Is Au-mBJ-eecee.r2v empty? Did you initialized the calculation with 
init_mbj_lapw? On Sunday 2017-07-02 09:58, Osama Yassin wrote: >Date: Sun, 2 
Jul 2017 09:58:41 >From: Osama Yassin >Reply-To: A Mailing list for WIEN2k 
users >To: A Mailing list for WIEN2k users >Subject: [Wien] A quiry on 
TBmBJ+EECE calculations. > > >Dear Prof Blaha and Wien2k users, > > >In a 
previous post it is inferred that we can do mBJ+eece calculations. > 
>http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14711.html > > 
>Using Wien2k version 16.1, I did successful TBmBJ caluctions. But when 
including eece ( case.ineece, case.indm and case.inorb exist) in the 
calculation >it produces the following error > >forrtl: severe (64): input 
conversion error, unit 11, file 
/home/osama/WIEN2k/Au-mBJ-eecee/Au-mBJ-eecee.r2v >Image PC Routine Line Source 
>lapw0 0055A9AC Unknown Unknown Unknown >lapw0 0058B2EA Unknown 
Unknown Unknown >lapw0 0058883B Unknown Unknown Unknown >lapw0 
00441F54 MAIN__ 2088 lapw0.F >lapw0 0040372E Unknown Unknown 
Unknown >libc-2.23.so 2B2EE5037731 __libc_start_main Unknown Unknown >lapw0 
00403629 Unknown Unknown Unknown >0.071u 0.006s 0:00.07 100.0% 0+0k 
0+136io 0pf+0w >By inspecting the case.in0 file and include the EECE switch as 
prescribed in the usersguide (pages 110-113) nothing went well. > > >- So, does 
mBJ+eece work in Wien2k 16.1?. > >- Is the following format of case.in0 correct 
> > >TOT   28 BE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) 
  >R2V  EECE  IFFT  (R2V) >   30   30   302.00  1min 
IFFT-parameters, enhancement factor, iprint > >Best regards > > >Osama > >Sent 
from Outlook > >

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[Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

[Osama Yassin]

Dear Prof Blaha


Two months ago, you have fixed  problems with OPTIC and JOINT files.

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html


To calculate the optical properties of Au using DFT+U/EECE , we should do spin 
polarized calculations as we know. However, I noted that the values of the 
dielectric constant from the spin-polarized calculation is twice that of the 
non-spin polarized one.


To confirm my notice I copied case.jointup file to case.joint then proceeded as 
usual. I found that the values obtained from the spin-up only is equal to that 
of the non-spin polarized calculations.


- Does the step of adding the spin up and the spin down calculation produce the 
correct normalization?.


Best regards


Osama


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[Wien] A quiry on TBmBJ+EECE calculations.

[Osama Yassin]

Dear Prof Blaha and Wien2k users,


In a previous post it is inferred that we can do mBJ+eece calculations.

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14711.html


Using Wien2k version 16.1, I did successful TBmBJ caluctions. But when 
including eece ( case.ineece, case.indm and case.inorb exist) in the 
calculation it produces the following error

forrtl: severe (64): input conversion error, unit 11, file 
/home/osama/WIEN2k/Au-mBJ-eecee/Au-mBJ-eecee.r2v
Image  PCRoutineLineSource
lapw0  0055A9AC  Unknown   Unknown  Unknown
lapw0  0058B2EA  Unknown   Unknown  Unknown
lapw0  0058883B  Unknown   Unknown  Unknown
lapw0  00441F54  MAIN__   2088  lapw0.F
lapw0  0040372E  Unknown   Unknown  Unknown
libc-2.23.so   2B2EE5037731  __libc_start_main Unknown  Unknown
lapw0  00403629  Unknown   Unknown  Unknown
0.071u 0.006s 0:00.07 100.0%0+0k 0+136io 0pf+0w

By inspecting the case.in0 file and include the EECE switch as prescribed in 
the usersguide (pages 110-113) nothing went well.


- So, does mBJ+eece work in Wien2k 16.1?.

- Is the following format of case.in0 correct


TOT   28 BE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
R2V  EECE  IFFT  (R2V)
   30   30   302.00  1min IFFT-parameters, enhancement factor, iprint


Best regards


Osama

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Re: [Wien] Fe2O3 with LSDA+U and -orbc

[Osama Yassin]

Dear Prof. Marks

Thank you for your note.

Osama

Sent from Outlook<http://aka.ms/weboutlook>

From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Laurence 
Marks <l-ma...@northwestern.edu>
Sent: Monday, June 26, 2017 4:09:02 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Fe2O3 with LSDA+U and -orbc

It is the option "-orbc", it is not a separate program.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, 
www.cfw.org/100-percent<http://www.cfw.org/100-percent>
Co-Editor, Acta Cryst A


On Jun 26, 2017 07:39, "Osama Yassin" 
<oayassi...@outlook.com<mailto:oayassi...@outlook.com>> wrote:

Dear Prof Blaha, Prof Tran and Wien2k user,


With reference to an earlier post related to FeO and Fe2O3 which showed the 
procedure of doing constrained LSDA+U calculations using - orbc. See: 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2015-December/024014.html<https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_pipermail_wien_2015-2DDecember_024014.html=DwMFAw=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=fWGGDbNZwiz0Q2OX5MEG8sttJObySvv4DRXDIfA1cqo=DZOHiKtiw8fyE2WH2trIlou9xDOhfD0kdtanB5ya9ag=>


I did not see "orbc" program in version 16.1. So how can I proceed doing and 
executing step 3 indicated the following steps that were mentioned by Tran and 
I quote here


1) change manually the occupation (that you need to know) in
case.dmatup/dn of a LDA+U calculation,
2) execute "x orb -up/dn" to generate case.vorbup/dn
3) run LDA+U with -orbc instead of -orb
4) save the contrained calculation when it is finished
4) run LDA+U or mBJ as usual."


Osama


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[Wien] Fe2O3 with LSDA+U and -orbc

[Osama Yassin]

Dear Prof Blaha, Prof Tran and Wien2k user,


With reference to an earlier post related to FeO and Fe2O3 which showed the 
procedure of doing constrained LSDA+U calculations using - orbc. See: 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2015-December/024014.html


I did not see "orbc" program in version 16.1. So how can I proceed doing and 
executing step 3 indicated the following steps that were mentioned by Tran and 
I quote here


1) change manually the occupation (that you need to know) in
case.dmatup/dn of a LDA+U calculation,
2) execute "x orb -up/dn" to generate case.vorbup/dn
3) run LDA+U with -orbc instead of -orb
4) save the contrained calculation when it is finished
4) run LDA+U or mBJ as usual."


Osama


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[Wien] OPTIC-HFSOC

[Osama Yassin]

Dear Tran and Wien2k users


In a previous post F. Tarn have given a procedure on how to run soc on top on 
hf calculations as explained in the following link.

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2016-August/025154.html


It works well when I tried  it with a low k-mesh. (N.B case.kgen_ibz is the one 
you mean and not case.kgen_fbz, Am I right?).


My query is related to the dense k-mesh when OPTIC is involved. If I followed 
the instructions on the OPTIC window I can increase the k-mesh and generating a 
new dense k-mesh. However, when proceeding to execute x OPTIC it give an error 
telling that the klist is different.


To avoid expensive calculation, is it possible and correct to increase k-mesh 
and go forward as follows:


1- repeat init_hf_lapw.

2- specify the new dense k-mesh by executing run_kgenhf_lapw.

3- run_lapw -hf -i 1 ... (Only one iteration) to generate new case.vectorhf and 
case.energyhf files.

4-Repeat steps 2 to 13 given as explain in the link shown above

2) cp case.klist_fbz case.klist
3) cp case.kgen_ibz case.kgen
4) cp case.vectorhf case.vector
5) cp case.energyhf case.energy
6) initso_lapw (do NOT add any relativistic LO)
7) x lapwso (WITHOUT -p)
8) x lapw2 -fermi -so (WITHOUT -p)
9) cp $WIENROOT/SRC_templates/case.inop case.inop (same for injoint and inkram)
10) modify case.in/op/joint/kram according to your needs.
11) x optic -so (WITHOUT -p)
12) x joint
13) x kram

Best regards


O A Yassin
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Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold

[Osama Yassin]

Thank you for the update



Sent from Outlook<http://aka.ms/weboutlook>

From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha 
<pbl...@theochem.tuwien.ac.at>
Sent: Friday, May 5, 2017 3:28:28 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold

I have fixed the normalization problems for a non-spinpolarized SO
calculation of the optical properties.
(It was just a factor of 2 in case.joint and a factor of sqrt(2) in the
plasma frequency).

The modified files

opmain.f (SRC_optic) and

readop.f, read_diag.f, joint.f (SRC_joint)  are attached.

Regards

On 05/04/2017 08:14 AM, Osama Yassin wrote:
> Dear Prof Blaha
>
> Guten Morgen
>
>
> Thank you for your reply. Before I answer your questions I have just
> went back to Wien2k 14.2 and run non-spin polarized OPTIC+SOC. It gave
> me what I expect. I followed the same procedure as I did with Wien2k 16.1.
>
>
> Now I have doubt about how Wien2k 16.1 deals with non-spin polarized
> "optic"+soc calculation. It may be related to how joint behaves or
> something else!!.
>
>
> May you please test what I said.
>
>
> Below I answer your questions*:*
>
> 
>
>
> I'd expect that a spin-polarized Au calculation converges to a zero
> moment solution, which should be identical to the non-spinpolarized one.
>
> Do the spin-polarized+so and non-spinpolarized+so calculations give the
> same DOS ??
>
> My answer:
>
> I did not do DOS calculations because my intention is to reproduce the
> dielectric function of gold. I will check it.
>
> Did you allow for symmetry break in the spin-polarized SO calculation ?.
>
> Yes I did.
>
> What are the results for spin-polarized and non-spinpolarized
> calculations without SO ??.
>
> Both work well and gave me the value of the plasma frequency  within the
> expected range for the case without soc.
>
> Best regards,,
>
> Am 03.05.2017 um 19:57 schrieb Osama Yassin:
>> Dear colleagues
>>
>>
>> With reference to my earlier post, which was concerned with the optical
>> properties of gold with spin-orbit coupling, I have a query that I hope
>> to find an answer for it.
>>
>>
>> To calculate the dielectric properties of Gold (Au) I used spin
>> polarized calculation and everything went fine. However, the non-spin
>> polarized calculation did not give the same results as that of the spin
>> polarized one. The later gives the expected values for the plasma
>> frequency ~ 8.7 eV.
>>
>>
>> My query what is wrong with the non-spin polarized Spin-orbit
>> calculations when following the steps:
>>
>>
>> 1. Generate the struct file with lattice constant 4.1011A (optimized)
>> and space group No. 225 .
>>
>>
>> 2- Set the Kmax to 9 and Gmax to 16.
>>
>>
>> 3- Make dense k-mesh (31x31x31).
>>
>> 4- Initialize the spin orbit calculation and set Emax to 4.5 ry.
>>
>>
>> 5-  The inso is :
>>
>> WFFIL
>> 4  0  0 llmax,ipr,kpot
>> -10  1.5Emin, Emax
>>  0 0 1   h,k,l (direction of magnetization)
>>  0   number of atoms with RLO
>> 0 0  number of atoms without SO, atomnumbers
>>
>>
>> Then the scf converged successfully.
>>
>>
>> 6- When executing the OPTIC the following steps are followed
>>
>>
>> 9 1   number of k-points, first k-point
>> -5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
>> 1 number of choices (columns in *outmat): 2: hex or
> tetrag. case
>> 3 Re zz
>> OFF   ON/OFF   writes MME to unit 4
>>
>>
>> and
>>
>>
>> 1     : LOWER,UPPER and (optional) UPPER-VAL
>> BANDINDEX
>>0.0.00100   4. : EMIN DE EMAX FOR ENERGYGRID IN ryd
>> eV: output units  eV / ryd  / cm-1
>>  6: SWITCH
>>  1: NUMBER OF COLUMNS
>>0.02  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch
> 6,7 -
>> ONLY)
>>
>> then the switch set to 4.
>>
>>
>> The results of the plasma frequency is 12.25 ev.
>>
>>
>> Look forward to hearing from you...
>>
>>
>> Yassin
>>
>>
>>
>> Sent from Outlook <http://aka.ms/weboutlook>
> Check out Outlook.com – free, personal email from Microsoft.
> <http:

Re: [Wien] Non-spin polarized and spin polarized SOC for Gold

[Osama Yassin]

It appears I did a mistake while initializing the run, sorry for not confirming 
the error before sending my post.


I tried it again and it went went.


Thank you very much for your care Tran.


O A Yassin

Sent from Outlook<http://aka.ms/weboutlook>

From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of 
t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at>
Sent: Thursday, May 4, 2017 4:32:49 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Non-spin polarized and spin polarized SOC for Gold

What is the error message when mBJ+soc crashes?

On Thursday 2017-05-04 15:30, Osama Yassin wrote:

>Date: Thu, 4 May 2017 15:30:01
>From: Osama Yassin <oayassi...@outlook.com>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] Non-spin polarized and spin polarized SOC for Gold
>
>
>Thank you for your care.
>
>
>I shall remain waiting the corrections.
>
>
>Another query:
>
>
>I saw some posts in which colleagues say they could do mBJ+soc calculations 
>e.g.
>
>http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12500.html
>
>
>When I tried mBJ+soc  Lapw0/lapw1 crash on the 2nd iteration in ver 16.1 but 
>continue on ver 14.2. Can you check this different
>behavoiur between ver 14.2 and ver 16.1.
>
>
>I know mBJ is meant for correcting the band gap of semiconductors (it is a 
>potential and not an exchange functional) , but I was eager
>to test mBJ+soc.
>
>
>May you please have a look on this issue too.
>
>
>Osama
>
>Sent from Outlook
>
>
>
>From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha 
><pbl...@theochem.tuwien.ac.at>
>Sent: Thursday, May 4, 2017 4:10 PM
>To: A Mailing list for WIEN2k users
>Subject: Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold
>I can confirm the problem.
>
>It comes from our change of the weight files and there is a factor of
>two missing in joint, as joint "does not know" that it comes from a SO
>calculation.
>
>We will fix this and I let you know when it is ready.
>
>On 05/04/2017 08:14 AM, Osama Yassin wrote:
>> Dear Prof Blaha
>>
>> Guten Morgen
>>
>>
>> Thank you for your reply. Before I answer your questions I have just
>> went back to Wien2k 14.2 and run non-spin polarized OPTIC+SOC. It gave
>> me what I expect. I followed the same procedure as I did with Wien2k 16.1.
>>
>>
>> Now I have doubt about how Wien2k 16.1 deals with non-spin polarized
>> "optic"+soc calculation. It may be related to how joint behaves or
>> something else!!.
>>
>>
>> May you please test what I said.
>>
>>
>> Below I answer your questions*:*
>>
>> 
>>
>>
>> I'd expect that a spin-polarized Au calculation converges to a zero
>> moment solution, which should be identical to the non-spinpolarized one.
>>
>> Do the spin-polarized+so and non-spinpolarized+so calculations give the
>> same DOS ??
>>
>> My answer:
>>
>> I did not do DOS calculations because my intention is to reproduce the
>> dielectric function of gold. I will check it.
>>
>> Did you allow for symmetry break in the spin-polarized SO calculation ?.
>>
>> Yes I did.
>>
>> What are the results for spin-polarized and non-spinpolarized
>> calculations without SO ??.
>>
>> Both work well and gave me the value of the plasma frequency  within the
>> expected range for the case without soc.
>>
>> Best regards,,
>>
>> Am 03.05.2017 um 19:57 schrieb Osama Yassin:
>>> Dear colleagues
>>>
>>>
>>> With reference to my earlier post, which was concerned with the optical
>>> properties of gold with spin-orbit coupling, I have a query that I hope
>>> to find an answer for it.
>>>
>>>
>>> To calculate the dielectric properties of Gold (Au) I used spin
>>> polarized calculation and everything went fine. However, the non-spin
>>> polarized calculation did not give the same results as that of the spin
>>> polarized one. The later gives the expected values for the plasma
>>> frequency ~ 8.7 eV.
>>>
>>>
>>> My query what is wrong with the non-spin polarized Spin-orbit
>>> calculations when

Re: [Wien] Non-spin polarized and spin polarized SOC for Gold

[Osama Yassin]

Thank you for your care.


I shall remain waiting the corrections.


Another query:


I saw some posts in which colleagues say they could do mBJ+soc calculations e.g.

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12500.html


When I tried mBJ+soc  Lapw0/lapw1 crash on the 2nd iteration in ver 16.1 but 
continue on ver 14.2. Can you check this different behavoiur between ver 14.2 
and ver 16.1.


I know mBJ is meant for correcting the band gap of semiconductors (it is a 
potential and not an exchange functional) , but I was eager to test mBJ+soc.


May you please have a look on this issue too.


Osama

Sent from Outlook<http://aka.ms/weboutlook>



From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha 
<pbl...@theochem.tuwien.ac.at>
Sent: Thursday, May 4, 2017 4:10 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold

I can confirm the problem.

It comes from our change of the weight files and there is a factor of
two missing in joint, as joint "does not know" that it comes from a SO
calculation.

We will fix this and I let you know when it is ready.

On 05/04/2017 08:14 AM, Osama Yassin wrote:
> Dear Prof Blaha
>
> Guten Morgen
>
>
> Thank you for your reply. Before I answer your questions I have just
> went back to Wien2k 14.2 and run non-spin polarized OPTIC+SOC. It gave
> me what I expect. I followed the same procedure as I did with Wien2k 16.1.
>
>
> Now I have doubt about how Wien2k 16.1 deals with non-spin polarized
> "optic"+soc calculation. It may be related to how joint behaves or
> something else!!.
>
>
> May you please test what I said.
>
>
> Below I answer your questions*:*
>
> 
>
>
> I'd expect that a spin-polarized Au calculation converges to a zero
> moment solution, which should be identical to the non-spinpolarized one.
>
> Do the spin-polarized+so and non-spinpolarized+so calculations give the
> same DOS ??
>
> My answer:
>
> I did not do DOS calculations because my intention is to reproduce the
> dielectric function of gold. I will check it.
>
> Did you allow for symmetry break in the spin-polarized SO calculation ?.
>
> Yes I did.
>
> What are the results for spin-polarized and non-spinpolarized
> calculations without SO ??.
>
> Both work well and gave me the value of the plasma frequency  within the
> expected range for the case without soc.
>
> Best regards,,
>
> Am 03.05.2017 um 19:57 schrieb Osama Yassin:
>> Dear colleagues
>>
>>
>> With reference to my earlier post, which was concerned with the optical
>> properties of gold with spin-orbit coupling, I have a query that I hope
>> to find an answer for it.
>>
>>
>> To calculate the dielectric properties of Gold (Au) I used spin
>> polarized calculation and everything went fine. However, the non-spin
>> polarized calculation did not give the same results as that of the spin
>> polarized one. The later gives the expected values for the plasma
>> frequency ~ 8.7 eV.
>>
>>
>> My query what is wrong with the non-spin polarized Spin-orbit
>> calculations when following the steps:
>>
>>
>> 1. Generate the struct file with lattice constant 4.1011A (optimized)
>> and space group No. 225 .
>>
>>
>> 2- Set the Kmax to 9 and Gmax to 16.
>>
>>
>> 3- Make dense k-mesh (31x31x31).
>>
>> 4- Initialize the spin orbit calculation and set Emax to 4.5 ry.
>>
>>
>> 5-  The inso is :
>>
>> WFFIL
>> 4  0  0 llmax,ipr,kpot
>> -10  1.5Emin, Emax
>>  0 0 1   h,k,l (direction of magnetization)
>>  0   number of atoms with RLO
>> 0 0  number of atoms without SO, atomnumbers
>>
>>
>> Then the scf converged successfully.
>>
>>
>> 6- When executing the OPTIC the following steps are followed
>>
>>
>> 9 1   number of k-points, first k-point
>> -5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
>> 1 number of choices (columns in *outmat): 2: hex or
> tetrag. case
>> 3 Re zz
>> OFF   ON/OFF   writes MME to unit 4
>>
>>
>> and
>>
>>
>> 1     : LOWER,UPPER and (optional) UPPER-VAL
>> BANDINDEX
>>0.0.00100   4. : EMIN DE EMAX FOR ENERGYGRID IN ryd
>> eV: output units  eV / ryd  / cm-1
>>  6: SWITCH
>>   

Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold

[Osama Yassin]

Dear Prof Blaha

Guten Morgen


Thank you for your reply. Before I answer your questions I have just went back 
to Wien2k 14.2 and run non-spin polarized OPTIC+SOC. It gave me what I expect. 
I followed the same procedure as I did with Wien2k 16.1.


Now I have doubt about how Wien2k 16.1 deals with non-spin polarized 
"optic"+soc calculation. It may be related to how joint behaves or something 
else!!.


May you please test what I said.


Below I answer your questions:




I'd expect that a spin-polarized Au calculation converges to a zero
moment solution, which should be identical to the non-spinpolarized one.

Do the spin-polarized+so and non-spinpolarized+so calculations give the
same DOS ??

My answer:

I did not do DOS calculations because my intention is to reproduce the 
dielectric function of gold. I will check it.

Did you allow for symmetry break in the spin-polarized SO calculation ?.

Yes I did.

What are the results for spin-polarized and non-spinpolarized
calculations without SO ??.

Both work well and gave me the value of the plasma frequency  within the 
expected range for the case without soc.

Best regards,,

Am 03.05.2017 um 19:57 schrieb Osama Yassin:
> Dear colleagues
>
>
> With reference to my earlier post, which was concerned with the optical
> properties of gold with spin-orbit coupling, I have a query that I hope
> to find an answer for it.
>
>
> To calculate the dielectric properties of Gold (Au) I used spin
> polarized calculation and everything went fine. However, the non-spin
> polarized calculation did not give the same results as that of the spin
> polarized one. The later gives the expected values for the plasma
> frequency ~ 8.7 eV.
>
>
> My query what is wrong with the non-spin polarized Spin-orbit
> calculations when following the steps:
>
>
> 1. Generate the struct file with lattice constant 4.1011A (optimized)
> and space group No. 225 .
>
>
> 2- Set the Kmax to 9 and Gmax to 16.
>
>
> 3- Make dense k-mesh (31x31x31).
>
> 4- Initialize the spin orbit calculation and set Emax to 4.5 ry.
>
>
> 5-  The inso is :
>
> WFFIL
> 4  0  0 llmax,ipr,kpot
> -10  1.5Emin, Emax
>  0 0 1   h,k,l (direction of magnetization)
>  0   number of atoms with RLO
> 0 0  number of atoms without SO, atomnumbers
>
>
> Then the scf converged successfully.
>
>
> 6- When executing the OPTIC the following steps are followed
>
>
> 9 1   number of k-points, first k-point
> -5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
> 1 number of choices (columns in *outmat): 2: hex or tetrag. case
> 3 Re zz
> OFF   ON/OFF   writes MME to unit 4
>
>
> and
>
>
> 1     : LOWER,UPPER and (optional) UPPER-VAL
> BANDINDEX
>0.0.00100   4. : EMIN DE EMAX FOR ENERGYGRID IN ryd
> eV: output units  eV / ryd  / cm-1
>  6: SWITCH
>  1: NUMBER OF COLUMNS
>0.02  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
> ONLY)
>
> then the switch set to 4.
>
>
> The results of the plasma frequency is 12.25 ev.
>
>
> Look forward to hearing from you...
>
>
> Yassin
>
>
>
> Sent from Outlook <http://aka.ms/weboutlook>
Check out Outlook.com – free, personal email from 
Microsoft.<http://aka.ms/weboutlook>
aka.ms
Take your email anywhere you go when you add your free, personal, Outlook.com 
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messages with mobile mail from Outlook.com


>
>
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password for ...


>

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300  

[Wien] Non-spin ploarized and spin polarized SOC for Gold

[Osama Yassin]

Dear colleagues


With reference to my earlier post, which was concerned with the optical 
properties of gold with spin-orbit coupling, I have a query that I hope to find 
an answer for it.


To calculate the dielectric properties of Gold (Au) I used spin polarized 
calculation and everything went fine. However, the non-spin polarized 
calculation did not give the same results as that of the spin polarized one. 
The later gives the expected values for the plasma frequency ~ 8.7 eV.


My query what is wrong with the non-spin polarized Spin-orbit calculations when 
following the steps:


1. Generate the struct file with lattice constant 4.1011A (optimized) and space 
group No. 225 .


2- Set the Kmax to 9 and Gmax to 16.


3- Make dense k-mesh (31x31x31).

4- Initialize the spin orbit calculation and set Emax to 4.5 ry.


5-  The inso is :

WFFIL
4  0  0 llmax,ipr,kpot
-10  1.5Emin, Emax
 0 0 1   h,k,l (direction of magnetization)
 0   number of atoms with RLO
0 0  number of atoms without SO, atomnumbers



Then the scf converged successfully.


6- When executing the OPTIC the following steps are followed


9 1   number of k-points, first k-point
-5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
1 number of choices (columns in *outmat): 2: hex or tetrag. case
3 Re zz
OFF   ON/OFF   writes MME to unit 4


and


1     : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
   0.0.00100   4. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV: output units  eV / ryd  / cm-1
 6: SWITCH
 1: NUMBER OF COLUMNS
   0.02  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

then the switch set to 4.


The results of the plasma frequency is 12.25 ev.


Look forward to hearing from you...


Yassin



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Re: [Wien] Unexpected value of the plasma frequency for Gold with GGA+SOC!!!

[Osama Yassin]

Dear All


I removed RLO and everything is alright.


O A Yassin


Sent from Outlook<http://aka.ms/weboutlook>

From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Osama Yassin 
<oayassi...@outlook.com>
Sent: Sunday, April 30, 2017 3:36:40 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Unexpected value of the plasma frequency for Gold with 
GGA+SOC!!!


Dear Prof. Blaha and colleagues,,,


I 'm trying to reproducing the dielectric function of Gold as reported by 
Kathrin Glantschnig1,2,3 and Claudia Ambrosch-Drax in:


http://iopscience.iop.org/article/10.1088/1367-2630/12/10/103048/meta

and from which I quote:

"Relativistic effects also influence the plasma frequency changing from 9.44 to 
8.96 eV when taking scalar-relativistic terms into account. The inclusion of SO 
interaction leads to an additional decrease to 8.81 eV. It now agrees well with 
a value of 8.83 eV extracted from experimental data by Cooper et al 
[18<http://iopscience.iop.org/article/10.1088/1367-2630/12/10/103048/meta#nj349811bib18>]."

1- I use Wien2k 16.1 (after fixing the bug related to lapw2 in the DFT+U 
calculations) to calculate the optical constants of bulk Gold.
2- I followed the user guide (i.e. increasing the maximum energy and setting 
Rkmax to a higher value ~11). and got the expected value of Wp when using using 
GGA alone.
2- Upon inclusion of the spin-orbit coupling I got a value ~ 12.6 eV!!!. The 
inclusion of SOC is expected to reduce the value of Wp but here the opposite 
happened.
3- By switching off the SOC and I again got the expected value of Wp when GGA 
alone is used.

My question:

1- Why Wp increases when SOC is included in the optical calculations?. What is 
wrong

- the lattice parameter I used is 4.1011 Angstrom.
- a dense mesh of 41x41x41 i used for the optical calculations..


O A Yassin








Sent from Outlook<http://aka.ms/weboutlook>
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[Wien] Unexpected value of the plasma frequency for Gold with GGA+SOC!!!

[Osama Yassin]

Dear Prof. Blaha and colleagues,,,


I 'm trying to reproducing the dielectric function of Gold as reported by 
Kathrin Glantschnig1,2,3 and Claudia Ambrosch-Drax in:


http://iopscience.iop.org/article/10.1088/1367-2630/12/10/103048/meta

and from which I quote:

"Relativistic effects also influence the plasma frequency changing from 9.44 to 
8.96 eV when taking scalar-relativistic terms into account. The inclusion of SO 
interaction leads to an additional decrease to 8.81 eV. It now agrees well with 
a value of 8.83 eV extracted from experimental data by Cooper et al 
[18]."

1- I use Wien2k 16.1 (after fixing the bug related to lapw2 in the DFT+U 
calculations) to calculate the optical constants of bulk Gold.
2- I followed the user guide (i.e. increasing the maximum energy and setting 
Rkmax to a higher value ~11). and got the expected value of Wp when using using 
GGA alone.
2- Upon inclusion of the spin-orbit coupling I got a value ~ 12.6 eV!!!. The 
inclusion of SOC is expected to reduce the value of Wp but here the opposite 
happened.
3- By switching off the SOC and I again got the expected value of Wp when GGA 
alone is used.

My question:

1- Why Wp increases when SOC is included in the optical calculations?. What is 
wrong

- the lattice parameter I used is 4.1011 Angstrom.
- a dense mesh of 41x41x41 i used for the optical calculations..


O A Yassin








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[Wien] An interesting article on DFT: Understanding density functional theory (DFT) and completing it in practice

[Osama Yassin]

Dear Colleague

I came across the article:

*Understanding density functional theory (DFT) and completing it in
practice. **It may be of interest for develpers and users of DFT.*

http://scitation.aip.org/content/aip/journal/adva/4/12/10.1063/1.4903408

The article is open for free.

Best wishes

*Osama  *
*Prof Dr Osama Ali Yassin *
*Professor of Solid State Physics and former ICTP regular associate*
*Department of Physics, Faculty of Science*
*Taibah University, A-Madinah Al-Munawarh, Saudi Arabia*
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[Wien] The extended LDA+U+V functional

[Osama Yassin]

​Dear Prof Blaha and wien2k users,,

According to Vivaldo Leiria Campo Jr and Matteo Cococcioni the experimental
band gap can be reproduced by using
Extended DFT + *U* + *V* method with on-site and inter-site electronic
interactions

See

http://iopscience.iop.org/article/10.1088/0953-8984/22/5/055602/meta

- To what extend this method compares to TBmBJ?.

- If it is computationally less expensive will it to be considered in a new
version of Wien2k?.

Regards

O A Yassin
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[Wien] Abvout the space groups P63mmc (194) and P3m1 (156)

[Osama Yassin]

​Dear Prof Blaha

I have a question related​ to the symmery of the lattice of GaS. It is
reoprted that GaS has a hexagonal crystal structure with space group P63mmc
(No. 194). Both the Ga and S atoms ocuupy the 4f site. However, the sgroup
of the Wien2k determines the structure to be in space group P3m1 (156).

I igonred the proposed structure but why it is not detecting the space
group P63mmc?.

Tha structure file is attached.

Best wishes

O A Yassin


GaS-vdw.struct
Description: Binary data
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Re: [Wien] lapw0_mpi compilation problem

[Osama Yassin]

Dear Elias

Thank your for suggestion. Now it is working with intel compiler

O A Yassin
=



On Mon, Nov 16, 2015 at 7:36 PM, Elias Assmann <elias.assm...@gmail.com>
wrote:

> On 11/16/2015 05:07 PM, Osama Yassin wrote:
> > /usr/lib64/libfftw3_mpi.so: undefined reference to `ompi_mpi_op_lor'
>
> It looks like your libfftw was compiled with Open MPI, …
>
> > current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64
> > -lmkl_blacs_intelmpi_lp64 $(R_LIBS)
>
> … but you are trying to compile Wien2k with Intel MPI.
>
> I think they should both be the same, i.e., you should compile / get a
> version of FFTW for Intel MPI or use Open MPI also for Wien2k.
>
>
> HTH,
>
> Elias
> --
> Elias Assmann
> Institute of Theoretical and Computational Physics
> TU Graz   ⟨https://itp.tugraz.at/⟩
>
>
>
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[Wien] lapw0_mpi compilation problem

[Osama Yassin]

Dear All

I was using Wien2k 14.2 on opensuse 13.2 peacefully. I have upgraded the
operating system to OpenSuse leap 42.1. In this version the FFTW3 appears
to be downgraded to FFTW3.3.3... from FFTW3.3.4...

When I complied Wien2k 14.2 using the previous OPTION file configuration I
got the following errors when I selected lapw0 (it happens with dstart too).

/usr/lib64/libfftw3_mpi.so: undefined reference to `ompi_mpi_op_lor'
/usr/lib64/libfftw3_mpi.so: undefined reference to `ompi_mpi_comm_null'
/usr/lib64/libfftw3_mpi.so: undefined reference to `ompi_mpi_unsigned'
/usr/lib64/libfftw3_mpi.so: undefined reference to `MPI_Comm_f2c'
/usr/lib64/libfftw3_mpi.so: undefined reference to `ompi_mpi_char'
/usr/lib64/libfftw3_mpi.so: undefined reference to `ompi_mpi_double'
/usr/lib64/libfftw3_mpi.so: undefined reference to `ompi_mpi_op_land'
/usr/lib64/libfftw3_mpi.so: undefined reference to `ompi_mpi_unsigned_long'
/usr/lib64/libfftw3_mpi.so: undefined reference to `ompi_mpi_op_max'
/usr/lib64/libfftw3_mpi.so: undefined reference to `ompi_mpi_int'
/usr/lib64/libfftw3_mpi.so: undefined reference to `ompi_mpi_op_sum'
Makefile:99: recipe for target 'lapw0_mpi' failed
make[1]: *** [lapw0_mpi] Error 1
make[1]: Leaving directory '/home/osama/Wien2k/SRC_lapw0'
Makefile:90: recipe for target 'para' failed
make: *** [para] Error 2
Copying programs
  SRC_lapw0/lapw0

The compiler I used is Intel parallel_studio 2016 cluster (in which the mpi
library is included)

the options are:

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
current:FFTW_OPT:-DFFTW3 -I/usr/include
current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/usr/lib64
current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core -openmp -lpthread
current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64
-lmkl_blacs_intelmpi_lp64 $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:MKL_TARGET_ARCH:intel64
 =

Your help is highly appreciated...

​O A Yassin​



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[Wien] LDA-GGA and van der Waals

[Osama Yassin]

Dear Prof Blaha,

With reference to the paper




*Calculation of the lattice constant of solids with semilocal
functionalsPhilipp Haas, Fabien Tran, and Peter Blaha*

*PHYSICAL REVIEW B79, 085104 
2009*

​For layred metal dichalcogenides (e. g. WS2), does it sound correct if the
difference between the lattice constants obtained by LDA and that obtained
GGA ​is equivalent to the lattice contraction due to van der Waals forces?


*Osama  *
*Department of Physics, Faculty of Science*

*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia*
*A man would do nothing if he waited until he could do it so well that no
one could find fault.​*

On Sat, Mar 7, 2015 at 10:24 AM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:

 There is a misunderstanding: No, don't take a mean energy.

 Check also the corresponding charge. When it is large, it is a major
 component and needs an energy parameter close to this energy.

  In case.scf2 you can find under the line :EPH and :EPL
 the mean energy of the P-s states. If they are not close to   -0.73
 (thats where you expand P-s), change the corresponding input value.


 For P-s, :EPL and :EPH are -1.34 and -0.43, mean of -0.89, fairly close to
 -0.73?


 Together with the large P-s charge in :EPL it tells you, that you should
 lower the P-s parameter in case.in1 to -1.34
 Whether one sets in addition a second l=0 Eparameter in case.in1 depends on
 the E-separation between these EPL and EPH values, corresponding charges
 and the sphere radii (the larger the spheres: more probably yes).
 Here you have 0.9 Ry difference, but presumably the P-s charge in the
 upper E-window is
 very small and you have a very small spheres. Setting the two
 energies to those values might lead to ghostbands and at least at the
 beginning you
 moved one E-parameter up to +6 Ry. As I said previously, you may test it
 at the end
 and set the second Al-s line to 0.30 (no search), so that the actual
 E-parameter will be EF+0.2

  Other than P-s they are not close.  Al-s has -7.24, -0.34, mean of -3.79,
 case.in1 has -7.65.
 O-s has -1.21, -0.30, mean is -0.75, while case.in1 has -1.46.  Similarly
 for Al-p and P-p.


 Again, there should be l=0 E-parameters close to -7.24 and 1.21,
 respectively.
 In addition there should be definitely a second Al-s line at 0.30, since
 there are
 real Al 3s states in the valence region.

  I had mostly read about a supercell with one full core hole.  Some of
 these
 are certainly cells where I do not want to build a larger supercell than I
 have to.  Is the HALF a core hole a better choice?


 Are you interested in XPS or in XAS. This is a VERY different process
 where the
 excited electron leave the bulk or stays whithin the bulk.

 For XPS you are interested just in ONE number (Al-2p ionizationpotential)
 and
 Slaters transition state concept with  half a core hole applies.

 For XAS you want to simulate a spectrum for a system with one core hole
 and an additional e- in
 the valence band. Use (at least for insulators) a full core hole.


 Do I understand correctly that whether I use a HALF core-hole or a full
 one,
 I then do minimization of the ionic positions again?


 No. Electronic spectroscopy is a very fast process and the ions have no
 time to move
 around.


 The user-guide says The energy cut-off specified in lstart during init
 lapw
 (usually -6.0 Ry) defines the separation
 into core- and band-states (the latter contain both, semicore and
 valence).
 How do I get the Al 2p state into the core?
 Do I have to change the cut-off and use .lcore, or is there some way to
 move
 just the Al 2p state into the core?


 Besides an Energy (-X Ry), you can also specify a charge localization
 criterium
 (like 0.999), which will put all states with less charge inside sphere as
 valence.
 Checkout case.outputst to see how much charge each state has inside sphere:
   E-up(Ry)  E-dn(Ry)   Occupancy   q/sphere  core-state
   1S  -3.801989 -3.785331  1.00  1.000.9922  F
   2S  -0.236724 -0.003329  1.00  0.000.0675  F



 PS There was no reply button in the archive except Reply via email.  I
 could not find an answer as to how to reply to a post in either the Mail
 Archive FAQ, or the WIEN mail archive.

 Thanks,
David

 
 ---
 At Thu, 05 Mar 2015 22:41:38 -0800, Peter Blaha wrote
 I think you have solved the problem very well.

 Due to the small P sphere and the fact, that P-s states are relatively
 high in energy, the two linearization energies must be quite well
 separated. (An alternative would have been to simply remove the second
 l=0 line for P and change to 3 lines only:
 0.303  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
10.30  0.000 CONT 1
1   -8.83  0.001 STOP 1
0   -0.73  0.002 CONT 1

 Two more checks towards the end of the scf cycle:
 In case.scf2 you can find under the line :EPH and :EPL
 

Re: [Wien] LDA-GGA and van der Waals

[Osama Yassin]

Thank you Tran

I raised the question because of the follwing statement i found on the
article:

RSC Adv. 2015, 5. 18391: DOI: 10.1039/c4ra16966b

​I came across a statement says  LDA usually overbinds solid and thus
underestimates the lattice constant. However, for many layered materials
where the van der Waals interactions play the important role for the
equilibrium geometry, LDA accidently gives reasonable equilibrium
structural parameters such as lattice constant and inter-layer distance
[ref 32]

[32] ​​Philipp Haas, Fabien Tran, and Peter Blaha, ​ PHYSICAL REVIEW B79,
085104  2009.

Thanx for alerting me by the article: Testing several recent van der Waals
density functionals for layered structures, J. Chem. Phys. 141, 074708
(2014);

osama





On Mon, Mar 9, 2015 at 7:16 PM, t...@theochem.tuwien.ac.at wrote:

 No. Formally, both LDA and GGA do not take into account van der Waals
 interactions. vdW interactions are taken into account only with more
 adanced functionals:
 http://scitation.aip.org/content/aip/journal/jcp/141/7/10.1063/1.4893329

 On Mon, 9 Mar 2015, Osama Yassin wrote:

  Dear Prof Blaha,

 With reference to the paper

 Calculation of the lattice constant of solids with semilocal functionals

 ​​
 Philipp Haas, Fabien Tran, and Peter Blaha

 ​​
 PHYSICAL REVIEW B79, 085104  2009
 ​For layred metal dichalcogenides (e. g. WS2), does it sound correct if
 the
 difference between the lattice constants obtained by LDA and that obtained
 GGA ​is equivalent to the lattice contraction due to van der Waals forces?


 Osama
 Department of Physics, Faculty of Science
 Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia
 A man would do nothing if he waited until he could do it so well that no
 one
 could find fault.​


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[Wien] The space groups C2/c and B2/b

[Osama Yassin]

​Dear Prof Blaha and Wien2k users!

Copper oxide is supposed to be described using the space group C2/c (No
15). However, I noted that in Wien2k the space group No. 15 is given as
B2/b.

-Is B2/b equivalent to C2/c?. If yes, what is the new atoms positions to be?

Best wishes

O A Yassin ​
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Re: [Wien] The space groups C2/c and B2/b

[Osama Yassin]

Dear All,,

By searching old posts, I found the answer..

Thank you

O A Yassin

On Sat, Oct 25, 2014 at 12:08 AM, Osama Yassin oyassi...@gmail.com wrote:

 ​Dear Prof Blaha and Wien2k users!

 Copper oxide is supposed to be described using the space group C2/c (No
 15). However, I noted that in Wien2k the space group No. 15 is given as
 B2/b.

 -Is B2/b equivalent to C2/c?. If yes, what is the new atoms positions to
 be?

 Best wishes

 O A Yassin ​


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Re: [Wien] wien2k_14.2

[Osama Yassin]

Dear Prof Blaha

Thank you for the effort you do for making Wien2k more stronger. I'm very
happy with it.

I downloaded version 14.2 and everything went file except the following
message:

compile time errors (if any) were:

SRC_trig/compile.msg:shifteig.f(12): error #6580: Name in only-list does
not exist.   [DOREALLOCATE]
SRC_trig/compile.msg:make: *** [shifteig.o] Error 1
SRC_w2w/compile.msg:make: *** [w2w] Error 1
SRC_w2w/compile.msg:make: *** [w2wc] Error 1

I use intel ifort 11.0

=

O A  Yassin

On Thu, Oct 16, 2014 at 5:26 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:

 Dear wien2k users,

 Following the suggestions during the discussions at the last wien2k
 workshop, I'd like to release a new version,

 wien2k_14.2

 It contains fixes to all comments/problems/bugs mentioned recently on the
 mailing list, as well as some enhancements for nn (atoms at identical
 positions detected), w2w, 2DRoptimize, nmr.

 Besides that, it should be an IMPORTANT update for all   w2web  users, as
 this interface has been significantly enhanced (in particular for the
 TASKs section, but also removing the -c problem, ...).

 Regards
 --

   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] A problem with symmetry

[Osama Yassin]

Dear all

In trying to generate the structure file of Sr2MnTiO6 in the space group
I4/m (No 87), the Sr and the O positions do not split. The message
Splitting of equivalent positions not available.
To split you must select a lattice type

I suspect some is corrupted because it was working well with Wien2k 13 and
14.

How do I recover this problem.

Best wishes

O A Yassin


The structure panel looks as shown below

*Lattice:*
Spacegroup: 87_I4/m_


Splitting of equivalent positions not available.
To split you must select a lattice typeSpacegroups from
Bilbao Cryst Server
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list *Lattice
parameters *in
   a= b= c=
   α= β= γ=

*Inequivalent Atoms: 5*
*Atom 1*:  Z= RMT=
   Pos 1: x= y= z=

*Atom 2*:  Z= RMT=
   Pos 1: x= y= z=

*Atom 3*:  Z= RMT=
   Pos 1: x= y= z=

*Atom 4*:  Z= RMT=
   Pos 1: x= y= z=

*Atom 5*:  Z= RMT=
   Pos 1: x= y= z=

Number of symmetry operations: generate


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Re: [Wien] A problem with symmetry-additional information

[Osama Yassin]

Dear Dr. Víctor Luaña and ​delamora

Thank you for your commenst.

I think these are not the issues. Wien2k can accept double perovskite like
Sr2FeMoO6. The problem is that when generating the structure it does not
accept the space group. I suspect something went wrong with w2web,
structgen or editor.

This problem happened after I set a package called exciting that can use an
internet browser as a gui interface (exciting@web) combined with a package
called eXist-db. I'm not sure they corrupted the w2web of the Wien2k or not.

I think it is a configuration problem but not related to Wien2k
programming!.

O A Yassin

On Thu, Oct 16, 2014 at 3:11 AM,
​​
delamora delam...@unam.mx wrote:

 O A Yassin
 You do not describe the structure...
 There is a cubic Sr2MnTiO6 in the ICDD there the Mn and Ti are
 occupying the same positions with 0.5 each.
 What you can do is to make a supercel and put these two atoms in
 alternated positions.

 This is what I get for the cubic perovskite cell:

 F   LATTICE,NONEQUIV.ATOMS:  4 225_Fm-3m
 MODE OF CALC=RELA unit=ang
  13.912170 13.912170 13.912170 90.00 90.00 90.00
 ATOM   1: X=0.2500 Y=0.2500 Z=0.2500
 ATOM   1:X= 0.7500 Y=0.7500 Z=0.7500
 Sr NPT=  781  R0=0.1000 RMT=2.   Z: 38.0
 ATOM   2: X=0. Y=0. Z=0.
 Ti NPT=  781  R0=0.5000 RMT=2.   Z: 22.0
 ATOM   3: X=0.5000 Y=0. Z=0.
 Mn NPT=  781  R0=0.5000 RMT=2.   Z: 25.0
 ATOM   4: X=0. Y=0.2500 Z=0.
 ATOM   4:X= 0. Y=0.7500 Z=0.
 ATOM   4:X= 0.7500 Y=0. Z=0.
 ATOM   4:X= 0.2500 Y=0. Z=0.
 ATOM   4:X= 0. Y=0. Z=0.2500
 ATOM   4:X= 0. Y=0. Z=0.7500
 O  NPT=  781  R0=0.0001 RMT=2.   Z:  8.0

 
 De: wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Víctor Luaña Cabal 
 vic...@fluor.quimica.uniovi.es
 Enviado: miércoles, 15 de octubre de 2014 05:13 p.m.
 Para: A Mailing list for WIEN2k users
 Asunto: Re: [Wien] A problem with symmetry

 On Thu, Oct 16, 2014 at 12:25:22AM +0300, Osama Yassin wrote:
  In trying to generate the structure file of Sr2MnTiO6 in the space group
  I4/m (No 87), the Sr and the O positions do not split. The message
  Splitting of equivalent positions not available.
  To split you must select a lattice type
 
  I suspect some is corrupted because it was working well with Wien2k 13
 and
  14.
 
  How do I recover this problem.

 There are several options, but there are years since I do not work with
 wien2k.
 In principle FP-LAPW techniques do not average the potentials from ions in
 fractional
 occupy positions so you have to replicate the cell and move the ions to
 the different cells. You can do a statistical treatment of the different
 posibilities. Hard but not imposible.

 Probably the wien2k current programmers have studied other possibilities.

 Regards,
Dr. Víctor Luaña
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-- 
*Osama  *
*Prof Dr Osama Ali Yassin *
*Professor of Solid State Physics and ICTP regular associate*
*Department of Physics, Faculty of Science*

*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia*
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Re: [Wien] A problem with symmetry-clarification

[Osama Yassin]

I must state that within the space group I4/m (No. 87), Sr and O1 each
should have two equivalent positions and O2 should be in four equivalent
positions. This is not happening when setting the RMT!!. I noted that after
saving I get only 1 symmetry operation!.  with no equivalent positions.


P.S.

please do not consider my statement splitting where it should be valid
only when I use a Bravias lattice (P, F, B . etc) rather than the space
group.

On Thu, Oct 16, 2014 at 5:43 AM, Osama Yassin oyassi...@gmail.com wrote:

 Dear Dr. Víctor Luaña and ​delamora

 Thank you for your commenst.

 I think these are not the issues. Wien2k can accept double perovskite like
 Sr2FeMoO6. The problem is that when generating the structure it does not
 accept the space group. I suspect something went wrong with w2web,
 structgen or editor.

 This problem happened after I set a package called exciting that can use
 an internet browser as a gui interface (exciting@web) combined with a
 package called eXist-db. I'm not sure they corrupted the w2web of the
 Wien2k or not.

 I think it is a configuration problem but not related to Wien2k
 programming!.

 O A Yassin

 On Thu, Oct 16, 2014 at 3:11 AM,
 ​​
 delamora delam...@unam.mx wrote:

 O A Yassin
 You do not describe the structure...
 There is a cubic Sr2MnTiO6 in the ICDD there the Mn and Ti are
 occupying the same positions with 0.5 each.
 What you can do is to make a supercel and put these two atoms in
 alternated positions.

 This is what I get for the cubic perovskite cell:

 F   LATTICE,NONEQUIV.ATOMS:  4 225_Fm-3m
 MODE OF CALC=RELA unit=ang
  13.912170 13.912170 13.912170 90.00 90.00 90.00
 ATOM   1: X=0.2500 Y=0.2500 Z=0.2500
 ATOM   1:X= 0.7500 Y=0.7500 Z=0.7500
 Sr NPT=  781  R0=0.1000 RMT=2.   Z: 38.0
 ATOM   2: X=0. Y=0. Z=0.
 Ti NPT=  781  R0=0.5000 RMT=2.   Z: 22.0
 ATOM   3: X=0.5000 Y=0. Z=0.
 Mn NPT=  781  R0=0.5000 RMT=2.   Z: 25.0
 ATOM   4: X=0. Y=0.2500 Z=0.
 ATOM   4:X= 0. Y=0.7500 Z=0.
 ATOM   4:X= 0.7500 Y=0. Z=0.
 ATOM   4:X= 0.2500 Y=0. Z=0.
 ATOM   4:X= 0. Y=0. Z=0.2500
 ATOM   4:X= 0. Y=0. Z=0.7500
 O  NPT=  781  R0=0.0001 RMT=2.   Z:  8.0

 
 De: wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Víctor Luaña Cabal
 vic...@fluor.quimica.uniovi.es
 Enviado: miércoles, 15 de octubre de 2014 05:13 p.m.
 Para: A Mailing list for WIEN2k users
 Asunto: Re: [Wien] A problem with symmetry

 On Thu, Oct 16, 2014 at 12:25:22AM +0300, Osama Yassin wrote:
  In trying to generate the structure file of Sr2MnTiO6 in the space group
  I4/m (No 87), the Sr and the O positions do not split. The message
  Splitting of equivalent positions not available.
  To split you must select a lattice type
 
  I suspect some is corrupted because it was working well with Wien2k 13
 and
  14.
 
  How do I recover this problem.

 There are several options, but there are years since I do not work with
 wien2k.
 In principle FP-LAPW techniques do not average the potentials from ions
 in fractional
 occupy positions so you have to replicate the cell and move the ions to
 the different cells. You can do a statistical treatment of the different
 posibilities. Hard but not imposible.

 Probably the wien2k current programmers have studied other possibilities.

 Regards,
Dr. Víctor Luaña
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 --
 *Osama  *
 *Prof Dr Osama Ali Yassin *
 *Professor of Solid State Physics and ICTP regular associate*
 *Department of Physics, Faculty of Science*

 *Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia*
 IMPORTANT/CONFIDENTIAL:
 This email may contain material that is confidential, privileged and/or
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 you.

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Re: [Wien] WIEN2k_14

[Osama Yassin]

Dear Prof Blaha and all

Earlier I complied Wien2k-13.1 without any problem. But, when compiling
Wien2k 14.1 everything went well except lapw1_mpi. I got the following
message

seclr4.o: In function `seclr4_':
seclr4_tmp_.F:(.text+0x6bb): undefined reference to `pdsyevr_'
seclr4_tmp_.F:(.text+0xd50): undefined reference to `pdsyevr_'
make[1]: *** [lapw1_mpi] Error 1
make[1]: Leaving directory `/home/osama/Wien2k-14/SRC_lapw1'
make: *** [rp] Error 2

The final results tells:
Copying programs
  SRC_lapw1/lapw1
  SRC_lapw1/lapw1c
  SRC_lapw1/lapw1c_mpi

done.

Compile time errors (if any) were:
SRC_lapw1/compile.msg:make[1]: *** [lapw1_mpi] Error 1
SRC_lapw1/compile.msg:make: *** [rp] Error 2

How can I solve this?

​O A Yassin​
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Re: [Wien] WIEN2k_14

[Osama Yassin]

Dear Oleg,,

Thank you for advice. It is working now.

Osama

On Wed, Sep 17, 2014 at 5:16 PM, Oleg Rubel oru...@lakeheadu.ca wrote:

 I faced a similar problem since my MKL is old. There is a new
 preprocessor variable mkl_scalapack. The work around was to add
 -Dmkl_scalapack to FPOPT. My FPORT look like this:

 FPOPT = $(FOPT) -DFFTW3
 -I/home/dwillic1/software/fftw/3.3.3/intel-mvapich2-1.9/include
 -Dmkl_scalapack

 I hope this will help
 Oleg


 On Wed, Sep 17, 2014 at 10:03 AM, Laurence Marks
 l-ma...@northwestern.edu wrote:
  Please check to see if your Scalapack includes the Version 2.0.X
 routines,
  see http://netlib.org/scalapack/scalapack-2.0.0 . Older versions may not
  have the robust representation in them. It may be simply a case of using
 a
  newer ifort mkl or scalapack.
 
  On Wed, Sep 17, 2014 at 8:48 AM, Osama Yassin oyassi...@gmail.com
 wrote:
 
  Dear Prof Blaha and all
 
  Earlier I complied Wien2k-13.1 without any problem. But, when compiling
  Wien2k 14.1 everything went well except lapw1_mpi. I got the following
  message
 
  seclr4.o: In function `seclr4_':
  seclr4_tmp_.F:(.text+0x6bb): undefined reference to `pdsyevr_'
  seclr4_tmp_.F:(.text+0xd50): undefined reference to `pdsyevr_'
  make[1]: *** [lapw1_mpi] Error 1
  make[1]: Leaving directory `/home/osama/Wien2k-14/SRC_lapw1'
  make: *** [rp] Error 2
 
  The final results tells:
  Copying programs
SRC_lapw1/lapw1
SRC_lapw1/lapw1c
SRC_lapw1/lapw1c_mpi
 
  done.
 
  Compile time errors (if any) were:
  SRC_lapw1/compile.msg:make[1]: *** [lapw1_mpi] Error 1
  SRC_lapw1/compile.msg:make: *** [rp] Error 2
 
  How can I solve this?
 
  O A Yassin
 
 
 
 
  --
  Professor Laurence Marks
  Department of Materials Science and Engineering
  Northwestern University
  www.numis.northwestern.edu
  Corrosion in 4D: MURI4D.numis.northwestern.edu
  Co-Editor, Acta Cryst A
  Research is to see what everybody else has seen, and to think what
 nobody
  else has thought
  Albert Szent-Gyorgi
 
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-- 
*Osama  *
*Prof Dr Osama Ali Yassin *
*Professor of Solid State Physics and ICTP regular associate*
*Department of Physics, Faculty of Science*

*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia*
IMPORTANT/CONFIDENTIAL:
This email may contain material that is confidential, privileged and/or
attorney work product for the sole use of the intended recipient. Any use,
review or distribution without express permission is prohibited. If you are
not the intended recipient, please contact us and delete all copies. Thank
you.

*هذه الرسالة و مرفقاتها (إن وجدت) تمثل وثيقة شخصية قد تحتوي على معلومات
تتمتع بحماية وحصانة قانونية . إذا لم تكن الشخص المعني بهذه الرسالة يجب عليك
تنبيه المُرسل بخطأ وصولها إليك، و حذف الرسالة و مرفقاتها (إن وجدت) من
الحاسب الآلي الخاص بك. ولا يجوز لك نسخ هذه الرسالة أو مرفقاتها (إن وجدت) أو
أي جزئ منها* *، أو البوح بمحتوياتها لأي شخص أو استعمالها لأي غرض . علماً
بأن الإفادات و الآراء التي تحويها هذه الرسالة تعبر فقط عن رأي المُرسل ، ولا
يتحمل المُرسل أي مسئولية عن الأضرار الناتجة عن أي فيروسات قد يحملها هذ
البريد*
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Re: [Wien] update-packages

[Osama Yassin]

Dear J Morteza and Wien2k user

I have installed IR elastic (Cubic) for calculating the elastic constant of
the Half Heusler alloy CoTiSb (can be written TiCoSb). The space group
should be No 216 (F -43m) as Wien2k produces by sgroup. This is consistent
with its structure. However, For calculating the elastic constant I noted
that IR elast produces the space group No. 22 (F222) as shown below:
---
Start for AUTO intialization Styp1__4.0
##
 3 Atoms found: Co Ti Sb
generate atomic configuration for atom 1 : Co
generate atomic configuration for atom 2 : Ti
generate atomic configuration for atom 3 : Sb
next is setrmt
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
(about
  1.d-5, 20)]
 DSTMAX:   20.0
 iix,iiy,iiz   4   4   4   42.690288000
   44.54031600046.247812000
 NAMED ATOM: Co1   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: Ti1   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: Sb1   Z changed to IATNR+999 to determine equivalency

ATOM  1  Co1ATOM  3  Sb1
 RMT(  1)=2.32000 AND RMT(  3)=2.32000
 SUMS TO 4.64000  LT.  NN-DIST= 4.81905

ATOM  2  Ti1ATOM  1  Co1
 RMT(  2)=2.26000 AND RMT(  1)=2.32000
 SUMS TO 4.58000  LT.  NN-DIST= 4.81905

ATOM  3  Sb1ATOM  1  Co1
 RMT(  3)=2.32000 AND RMT(  1)=2.32000
 SUMS TO 4.64000  LT.  NN-DIST= 4.81905
NN ENDS
0.000u 0.002s 0:00.01 0.0%  0+0k 24+48io 0pf+0w
   sgroup  (20:47:13) 0.000u 0.000s 0:00.00 0.0%   0+0k 0+8io 0pf+0w
  Names of point group: 222222D2
  Names of point group: 222222D2
  Names of point group: 222222D2
Number and name of space group: 22 (F 2 2 2)
   symmetry(20:47:13) 0.000u 0.001s 0:00.01 0.0%   0+0k 16+32io 0pf+0w

I checked the the atomic positions and found nothing wrong.

Can you please tell us why the space group is F222 rather than F -43m.

Best regards

O A Yassin
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Re: [Wien] Electronic Structure of CoP3

[Osama Yassin]

Dear Khan

I faced a similar problem when working on CoSb2, and could solve the
problem by following the instructions given by P. Blaha in an earlier mail.
Just do non-shifted k-mesh scf. Read the comment given below (highlighted
by red colour)..

Osama
---

You missed an important comment:

CoSb3.scf::GAP  :0.0502 Ry = 0.683 eV   (provided you have a proper
k-mesh)

PROVIDED YOU HAVE A PROPER K-MESH.
We discussed this several time in the mailing list. If you do the scf-cycle
with a shifted k-mesh and the gap is at gamma, the reported gap in the
scf-file (or the DOS) is NOT ok. (How should it know that the gap at gamma
is smaller, when gamma is not calculated ??)

*You can get a correct gap using an unshifted (but denser) k-mesh, or you
read the* gap value from the band structure.


Am 12.07.2013 08:54, schrieb wien-boun...@zeus.theochem.tuwien.ac.at:
Dear Prof, Blaha and Wien2k users,,

I'm looking for your urgent help about the following:

- I'm calculating DOS and band structure of CoSb3. I noted strange
behaviour when comparing the values obtained from DOS and band structure.
The analysis utility gives me a value of Eg equals to 0.684eV while the
band structure shows crossing of Fermi level at G-point (i.e metallic). If
I shifted manually the value of Eg in case.insp to match the top of the
valence band the band gap appears to be ~ 0.4 eV. These values were
obtained when I used mBJ scheme. I got similar behaviour when using GGA,
but of course the Eg values are smaller.

- I have  doubt about something going wrong after preparing the required
files for the band plot (may be in case.output1). This is because when I
directly plot bands, i.e without - x lapw1 -band -up/-dn steps, I get the
correct band gap. Of course the lines look not connected with no symmetry
points written. However, I'm not sure about what input files I should
provide to you, I attach case.struct, DOS and the cases of the band plots.


Analysis of parameter:
:FER :GAP
in CoSb3.scf (showing last 10 / 1 lines)

--- FER ---
in  1 files:
CoSb3.scf::FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5239017718
--- GAP ---
in  1 files:
CoSb3.scf::GAP  :0.0502 Ry = 0.683 eV   (provided you have a proper
k-mesh)


I attach two files for plots of DOS and band structures


-- 
Osama
Prof Dr Osama Ali Yassin
Professor of Solid State Physics and ICTP regular associate
Department of Physics, Faculty of Science
Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia


-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671


On Tue, Dec 31, 2013 at 3:13 PM, Banaras Khan banarasphysic...@gmail.comwrote:

 Dear WIEN2k Members

 I am working on CoP3 skutterudute compound and tried to get the electronic
 structure by minimizing the internal parameters.

 Bandgap is clearly seen in density of states and from the grep command
 but the Bandgap is not there in the Electronic Band

 Structure. Please guide me..

Thanks

Banaras Khan
University of Malakand, Chakdara, Pakistan.

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-- 
*Osama  *
*Prof Dr Osama Ali Yassin *
*Professor of Solid State Physics and ICTP regular associate*
*Department of Physics, Faculty of Science*
*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
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Re: [Wien] Controversy in band gap values CoSb

[Osama Yassin]

Dear Prof Blaha,,

Thank you for your prompt reply.
Earlier I had used low and dense k-mesh, but it seems I have to rerun scf
with unshifted k-mesh.

Osama

On Fri, Jul 12, 2013 at 10:10 AM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:

 You missed an important comment:

 CoSb3.scf::GAP  :0.0502 Ry = 0.683 eV   (provided you have a
 proper k-mesh)

 PROVIDED YOU HAVE A PROPER K-MESH.
 We discussed this several time in the mailing list. If you do the
 scf-cycle with a shifted k-mesh and the gap is at gamma, the reported gap
 in the scf-file (or the DOS) is NOT ok. (How should it know that the gap at
 gamma is smaller, when gamma is not calculated ??)

 You can get a correct gap using an unshifted (but denser) k-mesh, or you
 read the gap value from the band structure.


 Am 12.07.2013 08:54, schrieb 
 wien-bounces@zeus.theochem.**tuwien.ac.atwien-boun...@zeus.theochem.tuwien.ac.at
 :
 Dear Prof, Blaha and Wien2k users,,

 I'm looking for your urgent help about the following:

 - I'm calculating DOS and band structure of CoSb3. I noted strange
 behaviour when comparing the values obtained from DOS and band structure.
 The analysis utility gives me a value of Eg equals to 0.684eV while the
 band structure shows crossing of Fermi level at G-point (i.e metallic). If
 I shifted manually the value of Eg in case.insp to match the top of the
 valence band the band gap appears to be ~ 0.4 eV. These values were
 obtained when I used mBJ scheme. I got similar behaviour when using GGA,
 but of course the Eg values are smaller.

 - I have  doubt about something going wrong after preparing the required
 files for the band plot (may be in case.output1). This is because when I
 directly plot bands, i.e without - x lapw1 -band -up/-dn steps, I get the
 correct band gap. Of course the lines look not connected with no symmetry
 points written. However, I'm not sure about what input files I should
 provide to you, I attach case.struct, DOS and the cases of the band plots.


 Analysis of parameter:
 :FER :GAP
 in CoSb3.scf (showing last 10 / 1 lines)

 --- FER ---
 in  1 files:
 CoSb3.scf::FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5239017718
 --- GAP ---
 in  1 files:
 CoSb3.scf::GAP  :0.0502 Ry = 0.683 eV   (provided you have a
 proper k-mesh)


 I attach two files for plots of DOS and band structures


 --
 Osama
 Prof Dr Osama Ali Yassin
 Professor of Solid State Physics and ICTP regular associate
 Department of Physics, Faculty of Science
 Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia


 --
 Peter Blaha
 Inst.Materials Chemistry
 TU Vienna
 Getreidemarkt 9
 A-1060 Vienna
 Austria
 +43-1-5880115671
 --
 Peter Blaha
 Inst.Materials Chemistry
 TU Vienna
 Getreidemarkt 9
 A-1060 Vienna
 Austria
 +43-1-5880115671
 __**_
 Wien mailing list
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-- 
*Osama  *
*Prof Dr Osama Ali Yassin ** ** *
*Professor of Solid State Physics and ICTP regular associate*
*Department of Physics, Faculty of Science*
*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
*
*
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Re: [Wien] Controversy in band gap values CoSb

[Osama Yassin]

Dear Prof Blaha,,
The problem is solved by use non shifted k-mesh... Osama

On Fri, Jul 12, 2013 at 10:10 AM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:

 You missed an important comment:

 CoSb3.scf::GAP  :0.0502 Ry = 0.683 eV   (provided you have a
 proper k-mesh)

 PROVIDED YOU HAVE A PROPER K-MESH.
 We discussed this several time in the mailing list. If you do the
 scf-cycle with a shifted k-mesh and the gap is at gamma, the reported gap
 in the scf-file (or the DOS) is NOT ok. (How should it know that the gap at
 gamma is smaller, when gamma is not calculated ??)

 You can get a correct gap using an unshifted (but denser) k-mesh, or you
 read the gap value from the band structure.


 Am 12.07.2013 08:54, schrieb 
 wien-bounces@zeus.theochem.**tuwien.ac.atwien-boun...@zeus.theochem.tuwien.ac.at
 :
 Dear Prof, Blaha and Wien2k users,,

 I'm looking for your urgent help about the following:

 - I'm calculating DOS and band structure of CoSb3. I noted strange
 behaviour when comparing the values obtained from DOS and band structure.
 The analysis utility gives me a value of Eg equals to 0.684eV while the
 band structure shows crossing of Fermi level at G-point (i.e metallic). If
 I shifted manually the value of Eg in case.insp to match the top of the
 valence band the band gap appears to be ~ 0.4 eV. These values were
 obtained when I used mBJ scheme. I got similar behaviour when using GGA,
 but of course the Eg values are smaller.

 - I have  doubt about something going wrong after preparing the required
 files for the band plot (may be in case.output1). This is because when I
 directly plot bands, i.e without - x lapw1 -band -up/-dn steps, I get the
 correct band gap. Of course the lines look not connected with no symmetry
 points written. However, I'm not sure about what input files I should
 provide to you, I attach case.struct, DOS and the cases of the band plots.


 Analysis of parameter:
 :FER :GAP
 in CoSb3.scf (showing last 10 / 1 lines)

 --- FER ---
 in  1 files:
 CoSb3.scf::FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5239017718
 --- GAP ---
 in  1 files:
 CoSb3.scf::GAP  :0.0502 Ry = 0.683 eV   (provided you have a
 proper k-mesh)


 I attach two files for plots of DOS and band structures


 --
 Osama
 Prof Dr Osama Ali Yassin
 Professor of Solid State Physics and ICTP regular associate
 Department of Physics, Faculty of Science
 Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia


 --
 Peter Blaha
 Inst.Materials Chemistry
 TU Vienna
 Getreidemarkt 9
 A-1060 Vienna
 Austria
 +43-1-5880115671
 --
 Peter Blaha
 Inst.Materials Chemistry
 TU Vienna
 Getreidemarkt 9
 A-1060 Vienna
 Austria
 +43-1-5880115671
 __**_
 Wien mailing list
 w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at
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 SEARCH the MAILING-LIST at:  http://www.mail-archive.com/**
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-- 
*Osama  *
*Prof Dr Osama Ali Yassin ** ** *
*Professor of Solid State Physics and ICTP regular associate*
*Department of Physics, Faculty of Science*
*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
*
*
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[Wien] Problem with Sulfur RMT SnS2

[Osama Yassin]

Dear Wien2k user,,

In literature SnS2 is reported to be a hexagonal with SG: P-3m1 (No. 164).
Sn and S have the coordinates (0,0,0) and (2/3, 1/3, z=0.25), respectively.
The lattice parameters are 3.648 and 5.899 A. Upon automatically setting
the RMT, I got RMT for S atom equals zero.

May you please explain why I got zero value and how to sort out this
problem.

-- 
*Osama  *
*Prof Dr Osama Ali Yassin ** ** *
*Professor of Solid State Physics and ICTP regular associate*
*Department of Physics, Faculty of Science*
*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
*
*
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[Wien] Problem with Sulfur RMT SnS2

[Osama Yassin]

Thank you.

I used the previous version of Wien2k.

I shopuld update to Wien2k 12.1


On Tue, Dec 11, 2012 at 9:32 AM, Gavin Abo gsabo at crimson.ua.edu wrote:

  When I enter your parameters into StructGen of Wien2k 12.1 and do Reduce
 RMT by 2%, I get the attached struct file.  The RMT is 2.5 for Sn and 2.13
 for S.  I'm not sure why you got zero.  I'm not familar with the structure,
 so please check in xcrysden whether the structure looks correct.  Kind
 regards.


 On 12/10/2012 10:56 PM, Osama Yassin wrote:

 Dear Wien2k user,,

 In literature SnS2 is reported to be a hexagonal with SG: P-3m1 (No. 164).
 Sn and S have the coordinates (0,0,0) and (2/3, 1/3, z=0.25), respectively.
 The lattice parameters are 3.648 and 5.899 A. Upon automatically setting
 the RMT, I got RMT for S atom equals zero.

 May you please explain why I got zero value and how to sort out this
 problem.

 --
  *Osama  *
 *Prof Dr Osama Ali Yassin ** ** *
 *Professor of Solid State Physics and ICTP regular associate*
 *Department of Physics, Faculty of Science*
 *Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
 *
 *



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-- 
*Osama  *
*Prof Dr Osama Ali Yassin ** ** *
*Professor of Solid State Physics and ICTP regular associate*
*Department of Physics, Faculty of Science*
*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
*
*
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[Wien] Problem with Sulfur RMT SnS2

[Osama Yassin]

I shall recheck the input data and then let you know what I got.

Regards...

On Tue, Dec 11, 2012 at 9:32 AM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 Because you made some error when creating the struct file.

 Since you did not include it, we can only speculate 

 Maybe you forgot to set gamma=120 ?  or you mistyped the positions, 

 Am 11.12.2012 06:56, schrieb Osama Yassin:

 Dear Wien2k user,,

 In literature SnS2 is reported to be a hexagonal with SG: P-3m1 (No.
 164). Sn and S have the coordinates (0,0,0) and (2/3, 1/3, z=0.25),
 respectively. The lattice
 parameters are 3.648 and 5.899 A. Upon automatically setting the RMT, I
 got RMT for S atom equals zero.

 May you please explain why I got zero value and how to sort out this
 problem.

 --
 *_Osama _*
 *Prof Dr Osama Ali Yassin *
 */Professor of Solid State Physics and ICTP regular associate/*
 */Department of Physics, Faculty of Science/*
 *Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
 *
 *




 __**_
 Wien mailing list
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 --
 --**---
 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
 --**---

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-- 
*Osama  *
*Prof Dr Osama Ali Yassin ** ** *
*Professor of Solid State Physics and ICTP regular associate*
*Department of Physics, Faculty of Science*
*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
*
*
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[Wien] Problem with Sulfur RMT SnS2

[Osama Yassin]

Dear Prof Blaha,,
The structure file is included. I did set gamma=120. What I noted now is
that the unit is in Ang but the values are in bohr unit.

Please adivse
O A Yassin
===
SnS2
H   LATTICE,NONEQUIV.ATOMS:  2164_P-3m1
MODE OF CALC=RELA unit=ang
  6.893724  6.893724 10.673177 90.00 90.00120.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 0
Sn NPT=  781  R0=0.1000 RMT=2.3100   Z: 50.0
LOCAL ROT MATRIX:0.000 0.000 0.000
 0.000 0.000 0.000
 0.000 0.000 0.000
ATOM   2: X=0.6670 Y=0.3330 Z=0.2500
  MULT= 6  ISPLIT= 0
ATOM   2:X= 0.3330 Y=0.6670 Z=0.7500
ATOM   2:X= 0.6670 Y=0.3340 Z=0.2500
ATOM   2:X= 0.3330 Y=0.6660 Z=0.7500
ATOM   2:X= 0.6660 Y=0.3330 Z=0.2500
ATOM   2:X= 0.3340 Y=0.6670 Z=0.7500
S  NPT=  781  R0=0.0001 RMT=0.   Z: 16.0
LOCAL ROT MATRIX:0.000 0.000 0.000
 0.000 0.000 0.000
 0.000 0.000 0.000
   0  NUMBER OF SYMMETRY OPERATIONS


On Tue, Dec 11, 2012 at 9:32 AM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 Because you made some error when creating the struct file.

 Since you did not include it, we can only speculate 

 Maybe you forgot to set gamma=120 ?  or you mistyped the positions, 

 Am 11.12.2012 06:56, schrieb Osama Yassin:

 Dear Wien2k user,,

 In literature SnS2 is reported to be a hexagonal with SG: P-3m1 (No.
 164). Sn and S have the coordinates (0,0,0) and (2/3, 1/3, z=0.25),
 respectively. The lattice
 parameters are 3.648 and 5.899 A. Upon automatically setting the RMT, I
 got RMT for S atom equals zero.

 May you please explain why I got zero value and how to sort out this
 problem.

 --
 *_Osama _*
 *Prof Dr Osama Ali Yassin *
 */Professor of Solid State Physics and ICTP regular associate/*
 */Department of Physics, Faculty of Science/*
 *Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
 *
 *




 __**_
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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 mailing list
 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
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-- 
*Osama  *
*Prof Dr Osama Ali Yassin ** ** *
*Professor of Solid State Physics and ICTP regular associate*
*Department of Physics, Faculty of Science*
*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
*
*
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[Wien] additional comments

[Osama Yassin]

,zstandard=1
(0,0,-z)http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164xc=0yc=0zc=-zorgpos=0,0,-zstandard=1
1b-3m.(0,0,1/2)http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164xc=0yc=0zc=1/2orgpos=0,0,1/2standard=1
1a-3m.(0,0,0)http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164xc=0yc=0zc=0orgpos=0,0,0standard=1


On Tue, Dec 11, 2012 at 10:51 AM, Osama Yassin oyassin63 at gmail.com wrote:

 Dear Prof Blaha,,
 The structure file is included. I did set gamma=120. What I noted now is
 that the unit is in Ang but the values are in bohr unit.

 Please adivse
 O A Yassin
 ===
 SnS2
 H   LATTICE,NONEQUIV.ATOMS:  2164_P-3m1
 MODE OF CALC=RELA unit=ang
   6.893724  6.893724 10.673177 90.00 90.00120.00
 ATOM   1: X=0. Y=0. Z=0.
   MULT= 1  ISPLIT= 0
 Sn NPT=  781  R0=0.1000 RMT=2.3100   Z: 50.0
 LOCAL ROT MATRIX:0.000 0.000 0.000
  0.000 0.000 0.000
  0.000 0.000 0.000
 ATOM   2: X=0.6670 Y=0.3330 Z=0.2500
   MULT= 6  ISPLIT= 0
 ATOM   2:X= 0.3330 Y=0.6670 Z=0.7500
 ATOM   2:X= 0.6670 Y=0.3340 Z=0.2500
 ATOM   2:X= 0.3330 Y=0.6660 Z=0.7500
 ATOM   2:X= 0.6660 Y=0.3330 Z=0.2500
 ATOM   2:X= 0.3340 Y=0.6670 Z=0.7500
 S  NPT=  781  R0=0.0001 RMT=0.   Z: 16.0
 LOCAL ROT MATRIX:0.000 0.000 0.000
  0.000 0.000 0.000
  0.000 0.000 0.000
0  NUMBER OF SYMMETRY OPERATIONS


 On Tue, Dec 11, 2012 at 9:32 AM, Peter Blaha pblaha at theochem.tuwien.ac.at
  wrote:

 Because you made some error when creating the struct file.

 Since you did not include it, we can only speculate 

 Maybe you forgot to set gamma=120 ?  or you mistyped the positions, 

 Am 11.12.2012 06:56, schrieb Osama Yassin:

 Dear Wien2k user,,

 In literature SnS2 is reported to be a hexagonal with SG: P-3m1 (No.
 164). Sn and S have the coordinates (0,0,0) and (2/3, 1/3, z=0.25),
 respectively. The lattice
 parameters are 3.648 and 5.899 A. Upon automatically setting the RMT, I
 got RMT for S atom equals zero.

 May you please explain why I got zero value and how to sort out this
 problem.

 --
 *_Osama _*
 *Prof Dr Osama Ali Yassin *
 */Professor of Solid State Physics and ICTP regular associate/*
 */Department of Physics, Faculty of Science/*
 *Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
 *
 *




 __**_
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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 mailing list
 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




 --
 *Osama  *
 *Prof Dr Osama Ali Yassin ** ** *
 *Professor of Solid State Physics and ICTP regular associate*
 *Department of Physics, Faculty of Science*
 *Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
 *
 *




-- 
*Osama  *
*Prof Dr Osama Ali Yassin ** ** *
*Professor of Solid State Physics and ICTP regular associate*
*Department of Physics, Faculty of Science*
*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
*
*
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[Wien] Problem Solved- SnS2

[Osama Yassin]

Than you Prof Blaha,,
Now it is working,,,

Best regards

Osama

On Tue, Dec 11, 2012 at 11:02 AM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 You have to enter the positions as   1/3   and not as 0.333

 How should a program know that 0.333 is exactly 1/3 

 Look at your stoichiometry ! You have 2 Sn, but 6 S atoms, which makes
 SnS3 



 On 12/11/2012 08:51 AM, Osama Yassin wrote:

 Dear Prof Blaha,,
 The structure file is included. I did set gamma=120. What I noted now is
 that the unit is in Ang but the values are in bohr unit.

 Please adivse
 O A Yassin
 ==**=
 SnS2
 H   LATTICE,NONEQUIV.ATOMS:  2164_P-3m1
 MODE OF CALC=RELA unit=ang
6.893724  6.893724 10.673177 90.00 90.00120.00
 ATOM   1: X=0. Y=0. Z=0.
MULT= 1  ISPLIT= 0
 Sn NPT=  781  R0=0.1000 RMT=2.3100   Z: 50.0
 LOCAL ROT MATRIX:0.000 0.000 0.000
   0.000 0.000 0.000
   0.000 0.000 0.000
 ATOM   2: X=0.6670 Y=0.3330 Z=0.2500
MULT= 6  ISPLIT= 0
 ATOM   2:X= 0.3330 Y=0.6670 Z=0.7500
 ATOM   2:X= 0.6670 Y=0.3340 Z=0.2500
 ATOM   2:X= 0.3330 Y=0.6660 Z=0.7500
 ATOM   2:X= 0.6660 Y=0.3330 Z=0.2500
 ATOM   2:X= 0.3340 Y=0.6670 Z=0.7500
 S  NPT=  781  R0=0.0001 RMT=0.   Z: 16.0
 LOCAL ROT MATRIX:0.000 0.000 0.000
   0.000 0.000 0.000
   0.000 0.000 0.000
 0  NUMBER OF SYMMETRY OPERATIONS


 On Tue, Dec 11, 2012 at 9:32 AM, Peter Blaha
 pblaha at theochem.tuwien.ac.at mailto:pblaha at 
 theochem.**tuwien.ac.atpblaha at theochem.tuwien.ac.at
 wrote:

 Because you made some error when creating the struct file.

 Since you did not include it, we can only speculate 

 Maybe you forgot to set gamma=120 ?  or you mistyped the positions,
 

 Am 11.12.2012 06:56, schrieb Osama Yassin:

 Dear Wien2k user,,

 In literature SnS2 is reported to be a hexagonal with SG: P-3m1
 (No. 164). Sn and S have the coordinates (0,0,0) and (2/3, 1/3,
 z=0.25), respectively. The lattice
 parameters are 3.648 and 5.899 A. Upon automatically setting the
 RMT, I got RMT for S atom equals zero.

 May you please explain why I got zero value and how to sort out
 this problem.

 --
 *_Osama _*
 *Prof Dr Osama Ali Yassin *
 */Professor of Solid State Physics and ICTP regular associate/*
 */Department of Physics, Faculty of Science/*
 *Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
 *
 *




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 Wien mailing list
 Wien at zeus.theochem.tuwien.ac._**_at
 mailto:Wien at zeus.theochem.**tuwien.ac.atWien at 
 zeus.theochem.tuwien.ac.at
 
 
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 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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
 mailto:pblaha at theochem.**tuwien.ac.at pblaha at 
 theochem.tuwien.ac.at
 
 --**__---

 __**___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac._**_at
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 zeus.theochem.tuwien.ac.at
 
 
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 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 





 --
 *_Osama _*
 *Prof Dr Osama Ali Yassin *
 */Professor of Solid State Physics and ICTP regular associate/*
 */Department of Physics, Faculty of Science/*
 *Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
 *
 *



 __**_
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
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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: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/**
 theochem/ http

[Wien] Invitation to connect on LinkedIn

[Osama Yassin via LinkedIn]

LinkedIn





Osama Yassin requested to add you as a connection on LinkedIn:
  

--

Saeid,

I'd like to add you to my professional network on LinkedIn.

- Osama

Accept invitation from Osama Yassin
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[Wien] The band structure of CuAlO2- SG 166

[Osama Yassin]

Now it looks reasonable

Thank you

On Fri, Mar 2, 2012 at 6:52 PM, Peter Blaha pblaha at 
theochem.tuwien.ac.atwrote:

 I admit, we did not indicate what the letters L and F mean in this PRB.

 Anyway, with a little searching one can find this.

 Just use xcrysden and click on the big (L) and small (F) side-faces of the
 BZ.
 (coordinates (0.5,0,0) and (0.5,0.5,0).  (Not (0.5,0.5,0.5)

 Am 02.03.2012 16:14, schrieb Osama Yassin:

  Dear Prof Blaha,,

 may you please send us a template for the R-3m.klist

 Best regards

 On 3/1/12, Peter Blahapblaha at theochem.tuwien.**ac.atpblaha at 
 theochem.tuwien.ac.at
  wrote:

 xcrysden 

 bilbao crystallographic server ...

 eventually ctreate case.klist_band (just two directions) by hand.

 Am 29.02.2012 20:52, schrieb Osama Yassin:

 Dear Prof Blaha

 With reference of your work in PHYSICAL REVIEW B 79, 165209  2009 ,
 about
 the band structure as given in Fig 2 and copied below. May you please
 let
 me know how do you
 select the k-point of its space group R-3m (No. 166) which is not
 supported in Wien2k
 Inline image 1

 --
 *_Osama _*
 *Prof Dr Osama Ali Yassin *
 */Professor of Solid State Physics and ICTP regular associate/*
 */Department of Physics, Faculty of Science/*
 *Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
 *
 *



 __**_
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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 mailing list
 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




 --

  P.Blaha
 --**--**
 --
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/**
 theochem/ http://info.tuwien.ac.at/theochem/
 --**--**
 --

 __**_
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
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-- 
*Osama  *
*Prof Dr Osama Ali Yassin ** ** *
*Professor of Solid State Physics and ICTP regular associate*
*Department of Physics, Faculty of Science*
*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
*
*
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[Wien] The band structure of CuAlO2- SG 166

[Osama Yassin]

Dear Prof Blaha,,

may you please send us a template for the R-3m.klist

Best regards

On 3/1/12, Peter Blaha pblaha at theochem.tuwien.ac.at wrote:
 xcrysden 

 bilbao crystallographic server ...

 eventually ctreate case.klist_band (just two directions) by hand.

 Am 29.02.2012 20:52, schrieb Osama Yassin:
 Dear Prof Blaha

 With reference of your work in PHYSICAL REVIEW B 79, 165209  2009 , about
 the band structure as given in Fig 2 and copied below. May you please let
 me know how do you
 select the k-point of its space group R-3m (No. 166) which is not
 supported in Wien2k
 Inline image 1

 --
 *_Osama _*
 *Prof Dr Osama Ali Yassin *
 */Professor of Solid State Physics and ICTP regular associate/*
 */Department of Physics, Faculty of Science/*
 *Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
 *
 *



 ___
 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 mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



-- 
*Osama  *
*Prof Dr Osama Ali Yassin ** ** *
*Professor of Solid State Physics and ICTP regular associate*
*Department of Physics, Faculty of Science*
*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
*
*

[Wien] The band structure of CuAlO2- SG 166

[Osama Yassin]

Dear Prof Blaha

With reference of your work in PHYSICAL REVIEW B 79, 165209 
2009, about
the band structure as given in Fig 2 and copied below. May you please let
me know how do you select the k-point of its space group R-3m (No. 166)
which is not supported in Wien2k

[image: Inline image 1]

-- 
*Osama  *
*Prof Dr Osama Ali Yassin ** ** *
*Professor of Solid State Physics and ICTP regular associate*
*Department of Physics, Faculty of Science*
*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
*
*
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[Wien] severe bug in x_lapw

[Osama Yassin]

Dear Pawel Lesniak,,

I got the same \n error but when looking into x_lapw file I could not see
\r\n. Can you tell us how to do this correction.

Yassin

2010/6/22 lesniak at ifmpan.poznan.pl



  I cannot verify this this.


 It's possible. Described problem is caused by file attached in previous
 mail - it has \r\n at the end of lines instead
 of just \n (maybe that's just thunderbird under linux adds \r\n ?).
 If one corrects this - everything is fine.
 ntout
 Regards,
 Pawel Lesniak

  yhzhao schrieb:
  Dear Prof. Blaha,
  I don't know if there is still some errors in the updated x_lapw.
  It echo an error message  'nknown option: `-, when I type x in the
  command line, which should give the help message of x in the past
  version x_lapw.
  Is there anything wrong with it?
  Regards,
  yonghong
  On 2010???06?#65533;#65533;22?#65533;? 04:19, Peter Blaha wrote:
 Yes, the tarball of
  WIEN2k_10.1 has been updated. Roberto Iglesias schrieb: Dear
  Peter Has this bug been corrected in the WIEN2k_10.1 tarball that
  can be  found in the WIEN2k web? I haven't yet installed this new
  version and  I would like to know if we need to substitute the x_lapw
  script by  the one you submitted prior to installation. Thanks a
  lot! Roberto Roberto Iglesias Pastrana Departament of
  Physics Universidad de Oviedo C/ Calvo Sotelo, s/n 33007 Oviedo
  SPAIN Tel.: +34 985102898 +34 985458136 Fax: +34 985103324
  e-mail: roberto at uniovi.es At 22:03 21/06/2010, Peter Blaha
 wrote:
  Unfortunately there is a fairly severe problem in x_lapw In
  WIEN2k_10.1 after lapw2 the fermi-energy should be inserted into
  case.in1. This is done for x lapw2; but not for x lapw2 -c nor for
  the parallel calculations (x lapw2 -p) In essence, it would lead
  to slightly different energy parameters  and thus total energies
  if one does the calculation seriell or parallel. The corrected
  x_lapw script is included. P.Blaha
 
 --
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
  Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email:
  blaha at theochem.tuwien.ac.at WWW: 
  http://info.tuwien.ac.at/theochem/
 
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  listWien at zeus.theochem.tuwien.ac.athttp://
 zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 
 
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  -
  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
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[Wien] LSMO GGA+U

[Osama Yassin]

Hi Plucinski,,

you set nmod to 0 for correlation.St it to 1.

case.inorb
 1 1  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
 1 1 2  iatom nlorb, lorb
 0  nsic 0..AFM, 1..SIC, 2..HFM
 0.15 0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0


O A Yassin


2010/6/22 Lukasz Plucinski pluto at physics.ucdavis.edu

 Dear Wien experts, se

 I am trying to do my first +U calculation on the example of LSMO. I did
 regular GGA calculation few weeks ago with all parameters default, only 8 Ry
 cutoff and 0.05 mixing. The comparison of other published results is very
 good.

 Today I tried to do GGA+U. After correcting simple mistakes (e.g. giving U
 in eV instead of Ry) I guess I am more or less ok now, however, I am still
 very far from the result of Fig. 2 from Chikamatsu et al. PRB73 195195
 (2006), actually my band structure still looks almost like regular GGA,
 similar to Kotani J. Phys.: Condens. Matter 21 (2009) 266002.

 I use w2web. I am doing regular initialization but with 8 Ry cutoff, and
 0.05 mixing, then I also initialize for spin-polarized. When starting SCF
 cycle I am aksed for inorb and indm files, then I run SCF with
 spin-polarized and Orbital pot LDU+U checked. Then I do
 Tasks/Bandstructure and follow there, -orb switches are already there.

 At the moment I am trying to switch +U of 2eV (0.15 Ry) only for d
 orbitals of Mn -- maybe this is my mistake ?

 Here are me input files (case.struct file attached):


 case.indm
 -9.  Emin cutoff energy
 1   number of atoms for which density matrix is
 calculated
 1  1  2  index of 1st atom, number of L's, L1
 0 0   r-index, (l,s)index

 I would appreciate some hint, so tomorrow I could continue with some fresh
 ideas :)

 Regards,
 Lukasz

 LSMO
 P   LATTICE,NONEQUIV.ATOMS:  3221_Pm-3m
 MODE OF CALC=RELA unit=ang
  7.332140  7.332140  7.332140 90.00 90.00 90.00
 ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
 Mn1NPT=  781  R0=0.0001 RMT=1.9300   Z: 25.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
 ATOM  -2: X=0.5000 Y=0. Z=0.
  MULT= 3  ISPLIT=-2
  -2: X=0. Y=0.5000 Z=0.
  -2: X=0. Y=0. Z=0.5000
 O 1NPT=  781  R0=0.0001 RMT=1.7100   Z:  8.0
 LOCAL ROT MATRIX:0.000 0.000 1.000
 0.000 1.000 0.000
-1.000 0.000 0.000
 ATOM   3: X=0.5000 Y=0.5000 Z=0.5000
  MULT= 1  ISPLIT= 2
 La1NPT=  781  R0=0.0001 RMT=2.5000   Z: 56.7
 LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  48  NUMBER OF SYMMETRY OPERATIONS
  1 0 0 0.
  0 1 0 0.
  0 0 1 0.
   1
 -1 0 0 0.
  0-1 0 0.
  0 0 1 0.
   2
 -1 0 0 0.
  0 1 0 0.
  0 0-1 0.
   3
  1 0 0 0.
  0-1 0 0.
  0 0-1 0.
   4
  0 0 1 0.
  1 0 0 0.
  0 1 0 0.
   5
  0 0 1 0.
 -1 0 0 0.
  0-1 0 0.
   6
  0 0-1 0.
 -1 0 0 0.
  0 1 0 0.
   7
  0 0-1 0.
  1 0 0 0.
  0-1 0 0.
   8
  0 1 0 0.
  0 0 1 0.
  1 0 0 0.
   9
  0-1 0 0.
  0 0 1 0.
 -1 0 0 0.
  10
  0 1 0 0.
  0 0-1 0.
 -1 0 0 0.
  11
  0-1 0 0.
  0 0-1 0.
  1 0 0 0.
  12
  0 1 0 0.
  1 0 0 0.
  0 0-1 0.
  13
  0-1 0 0.
 -1 0 0 0.
  0 0-1 0.
  14
  0 1 0 0.
 -1 0 0 0.
  0 0 1 0.
  15
  0-1 0 0.
  1 0 0 0.
  0 0 1 0.
  16
  1 0 0 0.
  0 0 1 0.
  0-1 0 0.
  17
 -1 0 0 0.
  0 0 1 0.
  0 1 0 0.
  18
 -1 0 0 0.
  0 0-1 0.
  0-1 0 0.
  19
  1 0 0 0.
  0 0-1 0.
  0 1 0 0.
  20
  0 0 1 0.
  0 1 0 0.
 -1 0 0 0.
  21
  0 0 1 0.
  0-1 0 0.
  1 0 0 0.
  22
  0 0-1 0.
  0 1 0 0.
  1 0 0 0.
  23
  0 0-1 0.
  0-1 0 0.
 -1 0 0 0.
  24
 -1 0 0 0.
  0-1 0 0.
  0 0-1 0.
  25
  1 0 0 0.
  0 1 0 0.
  0 0-1 0.
  26
  1 0 0 0.
  0-1 0 0.
  0 0 1 0.
  27
 -1 0 0 0.
  0 1 0 0.
  0 0 1 

[Wien] Wien Digest, Vol 55, Issue 6

[Osama Yassin]

Dear Dr Alaa

I use openSuse 11.1 on Dell 780 and it is working very well. The best way is
to compile your code in your machine. You can upload the errors you got and
the community may help you. ifort 11.1 do compile the code very well, but
you may missing to install some prerequisites for the compiler.

O A Yassin

2010/6/21  ??? ?? aladin331 at gmail.com

 Dear users
 I'm studying the defects in PbTe and I tried to use the supercell of
 2x2x2. The supercell structure was formed but the SCF was stopped
 after LAPW1 and give me error and referred to lapw1.def.
 the following is the LAPW1.def file

  4,'SrTiO3-LDA.klist_band',  'unknown','formatted',0
  5,'SrTiO3-LDA.in1',   'old','formatted',0
  6,'SrTiO3-LDA.output1','unknown','formatted',0
 10,'./SrTiO3-LDA.vector', 'unknown','unformatted',9000
 11,'SrTiO3-LDA.energy', 'unknown','formatted',0
 18,'SrTiO3-LDA.vsp',   'old','formatted',0
 19,'SrTiO3-LDA.vns',   'unknown','formatted',0
 20,'SrTiO3-LDA.struct', 'old','formatted',0
 21,'SrTiO3-LDA.scf1',   'unknown','formatted',0
 55,'SrTiO3-LDA.vec','unknown','formatted',0
 71,'SrTiO3-LDA.nsh','unknown','formatted',0
  7,'SrTiO3-LDA.vorb' ,'unknown','formatted',0
 200,'./SrTiO3-LDA.storeHinv', 'replace','unformatted',9000

 I also tried to use the supercell structure of very simple structure
 Gd and the same problem occur.
 please let me now if I have forgotten to do something

 - my system is Dell optiplex GX 520
 - I use the redhat enterprise 5.4
 - I copied and pasted the executable files of WIEN2k09 because I
 couldn?t get a good
 compilation with ifort11.1.
 - the memory of the system is 3GB

 Sincerely
 Alaa S Hamid
 Qassim university
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-- 
Prof Dr Osama Ali Yassin
Professor of Solid State Physics and ICTP regular associate
Department of Physics, Faculty of Science
Taibah University
Almadeenah Almonawarh
K. of Saudi Arabia
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