[Wien] A quiry on TBmBJ+EECE calculations.

[tran at theochem.tuwien.ac.at]

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 <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: 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 <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
>>
>>
>
>