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<http://aka.ms/weboutlook>
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
