[Wien] A quiry on TBmBJ+EECE calculations.

[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, tran at theochem.tuwien.ac.at<mailto:tran at 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 <oayassin63 at outlook.com><mailto:oayassin63 at outlook.com>
Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at><mailto:wien at zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <Wien at zeus.theochem.tuwien.ac.at><mailto:Wien at 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              PC                Routine            Line        Source lapw0              000000000055A9AC  Unknown               Unknown  Unknown
lapw0              000000000058B2EA  Unknown               Unknown  Unknown
lapw0              000000000058883B  Unknown               Unknown  Unknown
lapw0              0000000000441F54  MAIN__                   2088  lapw0.F
lapw0              000000000040372E  Unknown               Unknown  Unknown
libc-2.23.so       00002B2EE5037731  __libc_start_main     Unknown  Unknown
lapw0              0000000000403629  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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