Re: [Wien] A quiry on TBmBJ+EECE calculations.

2017-07-02 Thread tran 

Send Au-mBJ-eecee.r2v to my private e-mail such that I can look at it.

On Sunday 2017-07-02 18:13, Osama Yassin wrote:


Date: Sun, 2 Jul 2017 18:13:13
From: Osama Yassin 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] A quiry on TBmBJ+EECE calculations.

Dear Tran,

Is Au-mBJ-eecee.r2v empty?

No it is not empty.

Did you initialized the calculation with init_mbj_lapw?
Yes I did using init_mbj_lapw from the Util menu.

Thank you!

Osama



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   30    2.00  1    min IFFT-parameters, enhancement factor, iprint

Best regards


Osama

Sent from Outlook




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Re: [Wien] A quiry on TBmBJ+EECE calculations.

2017-07-02 Thread Osama Yassin 
Dear Gavin

 Thank you for your notes

Also, is the following line in case.in0 okay?

TOT   28 BE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
Yes it is ok.

Section "4.5.7 Onsite-exact-exchange and hybrid functionals for correlated 
electrons" on page 49 in the WIEN2k 16.1 usersguide [1] seems to show that a 
keyword for EECE is needed like XC_REVTPSS:

When I used EECE it gives the error. After the suggestion of Prof Blaha that to 
use HYBR it went well, however crashes later.

TOT XC_REVTPSS (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)

Then, in section "4.5.10 modified Becke-Johnson potential (mBJ) for band gaps" 
on page 56 of the usersguide [1], it says init_mbj_lapw should automatically 
change that line in case.in0 to:

TOT XC_MBJ (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)


In section "7.1.3 Input" on page 111 [1] it shows the MBJ flag should be 
XC_MBJ.  Are you using an older WIEN2k version or the init_mbj_lapw put the 28 
in your case.in0?


I use version 16.1 but init_mbj_lapw put the 28 put 28. I will try using XC_MBJ 
instead.


In older versions, it did use the number 28, such as that seen in section 
"7.1.3 Input" on page 85 (pdf page 100) in the WIEN2k 11.1 usersguide [2].



[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
WIEN2k<http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf>
susi.theochem.tuwien.ac.at
WIEN2k An Augmented Plane Wave Plus Local Orbitals Program for Calculating 
Crystal Properties User’s Guide, WIEN2k 16.1 (Release 12/12/2016) Peter Blaha


[2] http://euler.phys.cmu.edu/cluster/WIEN2k/usersguide.pdf
WIEN2k - Carnegie Mellon 
University<http://euler.phys.cmu.edu/cluster/WIEN2k/usersguide.pdf>
euler.phys.cmu.edu
WIEN2k An Augmented Plane Wave Plus Local Orbitals Program for Calculating 
Crystal Properties User’s Guide, WIEN2k 11.1 (Release 11.04.2011) Peter Blaha



On 7/2/2017 7:23 AM, 
t...@theochem.tuwien.ac.at<mailto:t...@theochem.tuwien.ac.at> wrote:
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 <mailto:oayassi...@outlook.com>
Reply-To: A Mailing list for WIEN2k users 
<mailto:wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users 
<mailto:Wien@zeus.theochem.tuwien.ac.at>
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  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

Sent from Outlook




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Re: [Wien] A quiry on TBmBJ+EECE calculations.

2017-07-02 Thread Osama Yassin 
Dear Tran,

Is Au-mBJ-eecee.r2v empty?

No it is not empty.

Did you initialized the calculation with init_mbj_lapw?
Yes I did using init_mbj_lapw from the Util menu.

Thank you!

Osama



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  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
>
>Sent from Outlook
>
>
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Re: [Wien] A quiry on TBmBJ+EECE calculations.

2017-07-02 Thread 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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Re: [Wien] A quiry on TBmBJ+EECE calculations.

2017-07-02 Thread Gavin Abo 

Also, is the following line in case.in0 okay?

TOT   28 BE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)

Section "4.5.7 Onsite-exact-exchange and hybrid functionals for 
correlated electrons" on page 49 in the WIEN2k 16.1 usersguide [1] seems 
to show that a keyword for EECE is needed like XC_REVTPSS:


TOT XC_REVTPSS (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)

Then, in section "4.5.10 modified Becke-Johnson potential (mBJ) for band 
gaps" on page 56 of the usersguide [1], it says init_mbj_lapw should 
automatically change that line in case.in0 to:


TOT XC_MBJ (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)

In section "7.1.3 Input" on page 111 [1] it shows the MBJ flag should be 
XC_MBJ.  Are you using an older WIEN2k version or the init_mbj_lapw put 
the 28 in your case.in0?  In older versions, it did use the number 28, 
such as that seen in section "7.1.3 Input" on page 85 (pdf page 100) in 
the WIEN2k 11.1 usersguide [2].


[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[2] http://euler.phys.cmu.edu/cluster/WIEN2k/usersguide.pdf

On 7/2/2017 7:23 AM, t...@theochem.tuwien.ac.at wrote:

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  PCRoutine LineSource 
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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Re: [Wien] A quiry on TBmBJ+EECE calculations.

2017-07-02 Thread tran 

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  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   30    2.00  1    min IFFT-parameters, enhancement factor, iprint

Best regards


Osama

Sent from Outlook

___
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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

[Wien] A quiry on TBmBJ+EECE calculations.

2017-07-02 Thread 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

Sent from Outlook
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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