[Wien] A quiry on TBmBJ+EECE calculations.

[tran at theochem.tuwien.ac.at]

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>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <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
>
>