[Wien] A quiry on TBmBJ+EECE calculations.

[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, 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>
>> 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
>>
>>
>
>
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