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 <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] 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 <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] 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
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