Dear Prof. Blaha and wien2k users, I already wrote in my previous mails regarding optic problem is solved. Now optic is running and without xmcd option it gives me Re and Im matrix elements in case.symmat* . However, optic program somehow is not reading the XMCD line and not writing case.symmatup and case.summatdn when I used the line " XMCD 1 L23". Here is the case.inop file ....
----------------------------- 99999 1 -6.0 5.2 84 XMCD 1 L23 2 1 7 ------------------------------ Program ran well as you can see..... emin,emax,nbvalmax -6.00000000000000 5.20000000000000 9999999 XMCD selected for atom 1 L23 LSO= T OPTIC END 13.284u 0.128s 0:13.60 98.5% 0+0k 0+2632io 0pf+0w ------------------------------------------- I would like to ask if anybody knows whether I need to change somewhere in the program so that it reads XMCD line in case.inop and writes output to case.symmatup/dn. Thanks in advance. Santu Baidya On 18 May 2015 at 19:36, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > I have changed the docu in the UG and do not recommend anymore usage of > runsp -e lcore. > Instead the actual necessry sequence of lapw1 -up/dn, lapwso -up, lapw2 > -so -fermi -up/dn and lcore -up/dn is specified. > > > On 05/18/2015 03:28 PM, Gavin Abo wrote: > >> In the runsp_lapw script of WIEN2k 14.2, there is: >> >> lcore: >> ... >> total_exec lcore -up #line 738 >> ... >> total_exec lcore -dn #line 742 >> >> Since total_exec calls teststop when "lcore -up" finishes, I think it >> never continues with "lcore -dn". Any ideas on how to best fix it so >> that "x lcore -dn" does not have to be executed manually? >> >> On 5/18/2015 5:50 AM, Peter Blaha 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 >> 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 >
_______________________________________________ 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