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From: t...@theochem.tuwien.ac.at Sent: Sunday, 2 July, 4:23 pm Subject: Re: [Wien] A quiry on TBmBJ+EECE calculations. To: A Mailing list for WIEN2k users 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 >Reply-To: A Mailing list for WIEN2k users >To: A Mailing list for WIEN2k users >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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