Dear Prof. Blaha, Thank you very much Prof. now it works. I did manually x lcore -dn and now optic run.
Thank you very much for your help. Thanking you and with regards, Santu Baidya On 18 May 2015 at 17:20, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > If you look into your own log file, you can see that > > > (runsp_lapw) options: -c -orb -so -dm -s lapw1 -e lcore > Fri May 15 09:57:51 CEST 2015> (x) lapw1 -up -c > Fri May 15 09:58:48 CEST 2015> (x) lapw1 -dn -c > Fri May 15 09:59:47 CEST 2015> (x) lapwso -up -orb -c > Fri May 15 10:00:37 CEST 2015> (x) lapw2 -up -c -so > Fri May 15 10:01:05 CEST 2015> (x) lapw2 -dn -c -so > Fri May 15 10:01:35 CEST 2015> (x) lapwdm -up -c -so > Fri May 15 10:01:39 CEST 2015> (x) lcore -up > Fri May 15 10:02:08 CEST 2015> (x) kgen -so > > runs lcore only for -up > > so execute: > > x lcore -dn > > > On 05/18/2015 09:42 AM, Santu Baidya wrote: > >> Dear Prof. Blaha, >> >> Thank you for your suggestions. I just checked with IPRINT=1 in >> case.inc and run the command : >> runsp_lapw -c -orb -so -dm -s lapw1 -e lcore >> >> I see only case.corewfup is written like: >> >> 5 core states for this atom >> CORE STATES = 1S CORE ENERGY= -556.944185523 Ry >> 1.566175859332E-02 1.587299056058E-02 1.608706725090E-02 >> 1.630402685993E-02 >> 1.652390809300E-02 1.674675007382E-02 1.697259231350E-02 >> 1.720147549682E-02 >> 1.743344019798E-02 1.766852787682E-02 1.790678041154E-02 >> 1.814824025932E-02 >> 1.839295044917E-02 1.864095457937E-02 1.889229682973E-02 >> 1.914702196809E-02 >> 1.940517535835E-02 1.966680296810E-02 1.993195137666E-02 >> 2.020066778307E-02 >> 2.047300001416E-02 2.074899653284E-02 2.102870644637E-02 >> 2.131217951484E-02 >> so on..... >> >> But in case.corewfdn there is no such information, only written.... >> >> 5 core states for this atom >> 5 core states for this atom >> 1 core states for this atom >> 1 core states for this atom >> 5 core states for this atom >> 5 core states for this atom >> 1 core states for this atom >> 1 core states for this atom >> >> >> After that when I ran x lapw1, x lapwso, x lapw2 -fermi and x optic >> ...it shows the error.... >> >> forrtl: severe (64): input conversion error, unit 36, file >> /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfdn >> Image PC Routine Line Source >> opticc 00000000004E9ABD Unknown Unknown >> Unknown >> opticc 00000000004E85C5 Unknown Unknown >> Unknown >> opticc 0000000000492599 Unknown Unknown >> Unknown >> opticc 0000000000451DCA Unknown Unknown >> Unknown >> opticc 00000000004515C0 Unknown Unknown >> Unknown >> opticc 000000000047126B Unknown Unknown >> Unknown >> opticc 000000000046E60E Unknown Unknown >> Unknown >> opticc 000000000043BEFA cor_mat_ 220 >> sph-UPcor_tmp.f >> opticc 000000000041D3A5 MAIN__ 460 >> opmain.f >> opticc 00000000004036AC Unknown Unknown >> Unknown >> libc.so.6 00002B34A030CC36 Unknown Unknown >> Unknown >> opticc 0000000000403589 Unknown Unknown >> Unknown >> [1] + Done ( cd $PWD; $t $exe >> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ... >> [1] 10693 >> >> >> >> As if it can not read case.corewfdn. Is there anything that I should do >> to case.inc for up and down separately though I see only one case.inc >> and case.inc_st files. There is a case.incup file with no data. >> >> Thanking you , >> >> Santu Baidya >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> On 18 May 2015 at 12:33, Peter Blaha <pbl...@theochem.tuwien.ac.at >> <mailto:pbl...@theochem.tuwien.ac.at>> wrote: >> >> >> Did you set IPRINT=1 in case.inc (and rerun lcore) ?? >> >> Check the content of the file CoO.corewfup >> >> >> --------------- >> forrtl: severe (64): input conversion error, unit 35, file >> >> /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/test/CoO/CoO.corewfup >> -- >> >> P.Blaha >> >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300> >> FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982> >> Email: bl...@theochem.tuwien.ac.at >> <mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php >> >> -------------------------------------------------------------------------- >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at <mailto: >> 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 >> >> >> >> >> _______________________________________________ >> 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 >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > 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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