[Wien] A quiry on TBmBJ+EECE calculations.

[Osama Yassin]

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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