Dear Gavin Thank you for your notes
Also, is the following line in case.in0 okay? TOT 28 BE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) Yes it is ok. 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: When I used EECE it gives the error. After the suggestion of Prof Blaha that to use HYBR it went well, however crashes later. 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? I use version 16.1 but init_mbj_lapw put the 28 put 28. I will try using XC_MBJ instead. 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 WIEN2k<http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf> susi.theochem.tuwien.ac.at WIEN2k An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties User’s Guide, WIEN2k 16.1 (Release 12/12/2016) Peter Blaha [2] http://euler.phys.cmu.edu/cluster/WIEN2k/usersguide.pdf WIEN2k - Carnegie Mellon University<http://euler.phys.cmu.edu/cluster/WIEN2k/usersguide.pdf> euler.phys.cmu.edu WIEN2k An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties User’s Guide, WIEN2k 11.1 (Release 11.04.2011) Peter Blaha On 7/2/2017 7:23 AM, t...@theochem.tuwien.ac.at<mailto:t...@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 <oayassi...@outlook.com><mailto:oayassi...@outlook.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><mailto:wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at><mailto:Wien@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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