<div dir="ltr">Dear Prof. Blaha and wien2k users,<div> 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 ....</div><div><br></div><div>-----------------------------</div><div><div>99999 1</div><div>-6.0 5.2 84</div><div>XMCD 1 L23</div><div>2</div><div>1</div><div>7</div></div><div>------------------------------</div><div><br></div><div>Program ran well as you can see.....</div><div><br></div><div><div> emin,emax,nbvalmax -6.00000000000000 5.20000000000000 9999999</div><div> XMCD selected for atom 1 L23</div><div> LSO= T</div><div> OPTIC END</div><div>13.284u 0.128s 0:13.60 98.5%<span class="" style="white-space:pre"> </span>0+0k 0+2632io 0pf+0w</div></div><div>-------------------------------------------</div><div><br></div><div>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.</div><div><br></div><div>Thanks in advance.</div><div><br>Santu Baidya</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div> </div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><img width="0" height="0" class="mailtrack-img" src="https://mailtrack.io/trace/mail/1e8b7f69b4962ff84ea40386361551ded57f759b.png"></div><div class="gmail_extra"><br><div class="gmail_quote">On 18 May 2015 at 19:36, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I have changed the docu in the UG and do not recommend anymore usage of runsp -e lcore.<br>
Instead the actual necessry sequence of lapw1 -up/dn, lapwso -up, lapw2 -so -fermi -up/dn and lcore -up/dn is specified.<div><div class="h5"><br>
<br>
On 05/18/2015 03:28 PM, Gavin Abo wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
In the runsp_lapw script of WIEN2k 14.2, there is:<br>
<br>
lcore:<br>
...<br>
total_exec lcore -up #line 738<br>
...<br>
total_exec lcore -dn #line 742<br>
<br>
Since total_exec calls teststop when "lcore -up" finishes, I think it<br>
never continues with "lcore -dn". Any ideas on how to best fix it so<br>
that "x lcore -dn" does not have to be executed manually?<br>
<br>
On 5/18/2015 5:50 AM, Peter Blaha wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
If you look into your own log file, you can see that<br>
<br>
> (runsp_lapw) options: -c -orb -so -dm -s lapw1 -e lcore<br>
Fri May 15 09:57:51 CEST 2015> (x) lapw1 -up -c<br>
Fri May 15 09:58:48 CEST 2015> (x) lapw1 -dn -c<br>
Fri May 15 09:59:47 CEST 2015> (x) lapwso -up -orb -c<br>
Fri May 15 10:00:37 CEST 2015> (x) lapw2 -up -c -so<br>
Fri May 15 10:01:05 CEST 2015> (x) lapw2 -dn -c -so<br>
Fri May 15 10:01:35 CEST 2015> (x) lapwdm -up -c -so<br>
Fri May 15 10:01:39 CEST 2015> (x) lcore -up<br>
Fri May 15 10:02:08 CEST 2015> (x) kgen -so<br>
<br>
runs lcore only for -up<br>
<br>
so execute:<br>
<br>
x lcore -dn<br>
<br>
On 05/18/2015 09:42 AM, Santu Baidya wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Prof. Blaha,<br>
<br>
Thank you for your suggestions. I just checked with IPRINT=1 in<br>
case.inc and run the command :<br>
runsp_lapw -c -orb -so -dm -s lapw1 -e lcore<br>
<br>
I see only case.corewfup is written like:<br>
<br>
5 core states for this atom<br>
CORE STATES = 1S CORE ENERGY= -556.944185523 Ry<br>
1.566175859332E-02 1.587299056058E-02 1.608706725090E-02<br>
1.630402685993E-02<br>
1.652390809300E-02 1.674675007382E-02 1.697259231350E-02<br>
1.720147549682E-02<br>
1.743344019798E-02 1.766852787682E-02 1.790678041154E-02<br>
1.814824025932E-02<br>
1.839295044917E-02 1.864095457937E-02 1.889229682973E-02<br>
1.914702196809E-02<br>
1.940517535835E-02 1.966680296810E-02 1.993195137666E-02<br>
2.020066778307E-02<br>
2.047300001416E-02 2.074899653284E-02 2.102870644637E-02<br>
2.131217951484E-02<br>
so on.....<br>
<br>
But in case.corewfdn there is no such information, only written....<br>
<br>
5 core states for this atom<br>
5 core states for this atom<br>
1 core states for this atom<br>
1 core states for this atom<br>
5 core states for this atom<br>
5 core states for this atom<br>
1 core states for this atom<br>
1 core states for this atom<br>
<br>
<br>
After that when I ran x lapw1, x lapwso, x lapw2 -fermi and x optic<br>
...it shows the error....<br>
<br>
forrtl: severe (64): input conversion error, unit 36, file<br>
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfdn<br>
Image PC Routine Line Source<br>
opticc 00000000004E9ABD Unknown Unknown Unknown<br>
opticc 00000000004E85C5 Unknown Unknown Unknown<br>
opticc 0000000000492599 Unknown Unknown Unknown<br>
opticc 0000000000451DCA Unknown Unknown Unknown<br>
opticc 00000000004515C0 Unknown Unknown Unknown<br>
opticc 000000000047126B Unknown Unknown Unknown<br>
opticc 000000000046E60E Unknown Unknown Unknown<br>
opticc 000000000043BEFA cor_mat_ 220<br>
sph-UPcor_tmp.f<br>
opticc 000000000041D3A5 MAIN__ 460 opmain.f<br>
opticc 00000000004036AC Unknown Unknown Unknown<br>
libc.so.6 00002B34A030CC36 Unknown Unknown Unknown<br>
opticc 0000000000403589 Unknown Unknown Unknown<br>
[1] + Done ( cd $PWD; $t $exe<br>
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...<br>
[1] 10693<br>
<br>
<br>
<br>
As if it can not read case.corewfdn. Is there anything that I should do<br>
to case.inc for up and down separately though I see only one case.inc<br>
and case.inc_st files. There is a case.incup file with no data.<br>
<br>
Thanking you ,<br>
<br>
Santu Baidya<br>
<br>
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On 18 May 2015 at 12:33, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
<mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
<br>
<br>
Did you set IPRINT=1 in case.inc (and rerun lcore) ??<br>
<br>
Check the content of the file CoO.corewfup<br>
<br>
<br>
---------------<br>
forrtl: severe (64): input conversion error, unit 35, file<br>
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/test/CoO/CoO.corewfup<br>
--<br>
<br>
P.Blaha<br>
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