Thanks, Prof. Marks, I apologize for my mistake but it was at line number 22 so as a non-coding background Wien2k user I could not get it. Thanks for the updated file.
Regards Bhamu On Sun, Aug 19, 2018 at 12:03 PM, Laurence Marks <l-ma...@northwestern.edu> wrote: > No it needs to be Jac*o*bian not Jacbian. Use the attached. > > N.B., the bug only effects the line "write(21,100)Jacobian(1:NJacs) " > which could give a NaN and crash with some compilation options (not the > Wien2k defaults). > > On Sun, Aug 19, 2018 at 1:23 AM, Dr. K. C. Bhamu <kcbham...@gmail.com> > wrote: > >> Okay, >> The available part of the code is; >> >> ! >> Jacbian=0 >> ! >> rel1=0.5D0 >> rel2=1.D0-rel1 >> if(.not.HaveDiags)then >> rel2=1.D0 >> rel1=0.D0 >> if(verbose)write(21,101)'Diagonal Reset' >> ! else >> ! if(verbose)write(21,101)'Diagonal Used' >> endif >> >> >> *Maybe we need to make a change as below:* >> >> ! >> >> *! * >> * Jacbian=0* >> rel1=0.5D0 >> rel2=1.D0-rel1 >> if(.not.HaveDiags)then >> rel2=1.D0 >> rel1=0.D0 >> if(verbose)write(21,101)'Diagonal Reset' >> ! else >> ! if(verbose)write(21,101)'Diagonal Used' >> endif >> >> >> >> >> On Sun, Aug 19, 2018 at 11:01 AM, Laurence Marks < >> l-ma...@northwestern.edu> wrote: >> >>> No, add the line Jacobian=0 before it. Do not delete the line rel1=0.5, >>> that will lead to chaos. >>> >>> On Sun, Aug 19, 2018 at 12:10 AM, Dr. K. C. Bhamu <kcbham...@gmail.com> >>> wrote: >>> >>>> In wien2k_18.1 Line number 24 is " rel1=0.5D0" >>>> You advised changing " rel1=0.5D0" to "Jacobian=0". Right? >>>> >>>> >>>> >>>> >>>> Happy Sunday!! >>>> >>>> >>>> regards >>>> Bhamu >>>> >>>> >>>> >>>> On Mon, Aug 13, 2018 at 8:34 PM, Laurence Marks < >>>> l-ma...@northwestern.edu> wrote: >>>> >>>>> Line 24 of ScaleDiag.F, please change to >>>>> Jacobian=0 >>>>> >>>>> (It was a typo, the version shipped has "Jacbian") >>>>> >>>>> -- >>>>> Professor Laurence Marks >>>>> "Research is to see what everybody else has seen, and to think what >>>>> nobody else has thought", Albert Szent-Gyorgi >>>>> www.numis.northwestern.edu ; Corrosion in 4D: >>>>> MURI4D.numis.northwestern.edu >>>>> Partner of the CFW 100% program for gender equity, >>>>> www.cfw.org/100-percent >>>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=-jw092glayN_2rJ9kRs7veIeo6my1fqlDSi5MBwT32g&s=s4OhJffT2utdth4fcqLZNKyvXIXlc6hVoksT9p5FK10&e=> >>>>> Co-Editor, Acta Cryst A >>>>> >>>>> _______________________________________________ >>>>> Wien mailing list >>>>> Wien@zeus.theochem.tuwien.ac.at >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=-jw092glayN_2rJ9kRs7veIeo6my1fqlDSi5MBwT32g&s=qS3ac9ctTaeh0fq7WiF4lTJyvbDe0vtIv16awTKZqks&e=> >>>>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >>>>> e...@zeus.theochem.tuwien.ac.at/index.html >>>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=-jw092glayN_2rJ9kRs7veIeo6my1fqlDSi5MBwT32g&s=XusUSFKC_QDf-vbOGbiLx3n30srUth30vcrdjSPZDNg&e=> >>>>> >>>>> >>>> >>> >>> >>> -- >>> Professor Laurence Marks >>> "Research is to see what everybody else has seen, and to think what >>> nobody else has thought", Albert Szent-Gyorgi >>> www.numis.northwestern.edu ; Corrosion in 4D: >>> MURI4D.numis.northwestern.edu >>> Partner of the CFW 100% program for gender equity, >>> www.cfw.org/100-percent >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=27EERTfkW1PiUmpkhy65tMDoLpqnuM6rRaQlQeGqEhk&s=Hzfx9CZptgopDsLB30DEUA8ueMEo0lZ50_wF39jk9dk&e=> >>> Co-Editor, Acta Cryst A >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=27EERTfkW1PiUmpkhy65tMDoLpqnuM6rRaQlQeGqEhk&s=1rdpSx7Rdw7s-KfvgDVAfyP2cdegvr8tOJ3qDXTInx4&e=> >>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >>> e...@zeus.theochem.tuwien.ac.at/index.html >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=27EERTfkW1PiUmpkhy65tMDoLpqnuM6rRaQlQeGqEhk&s=isDi-QyLCnizJNee8XWfYcdY9L8a9Y1snI9YRGYlbSo&e=> >>> >>> >> > > > -- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu ; Corrosion in 4D: > MURI4D.numis.northwestern.edu > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > > _______________________________________________ > 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 > >
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