<div dir="ltr">I am using WIEN2k_13.<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Dec 28, 2016 at 3:30 PM, 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">Is this with WIEN2k_13 or WIEN2k_16 ??<br>
<br>
If it is WIEN2k_16, I'd need your struct file (sent to my private email).<br>
<br>
Regards<div><div class="h5"><br>
<br>
On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear all<br>
<br>
I am trying to simulate Cu2ZnSnS4 structure. I have done the<br>
initialization and scf run. Now in property calculation i calculated the<br>
DOS. However during optical property calculation i am getting error of<br>
"Cannot allocate array - overflow on array size calculation".<br>
I have used K points equal to 1000 for optic calculation. I also have<br>
tried with lower no of k points i.e 8, 64 etc. but the problem remained<br>
same.<br>
What i am observing is that Kmin, Kmax in the error is showing 1310722.<br>
which i think is not reasonable.<br>
<br>
For optic calculation i have done<br>
<br>
x kgen<br>
x lapw1<br>
x lapw2 -fermi<br>
x optic<br>
<br>
after this i am getting this problem<br>
<br>
[ambeshst@IITJ_HPC kczgs]$ x optic<br>
emin,emax,nbvalmax -5.00000000000000<br>
3.00000000000000 9999<br>
creating ust<br>
kmin,kmax -1310722 -1310722 -1310722 1310722 1310722<br>
1310722<br>
forrtl: severe (179): Cannot allocate array - overflow on array size<br>
calculation.<br>
Image PC Routine Line<br>
Source<br>
opticc 00000000004E123A Unknown Unknown Unknown<br>
opticc 00000000004DFDB5 Unknown Unknown Unknown<br>
opticc 0000000000491D26 Unknown Unknown Unknown<br>
opticc 0000000000457215 Unknown Unknown Unknown<br>
opticc 000000000047AA3A Unknown Unknown Unknown<br>
opticc 000000000042617A planew_ 86<br>
planew_tmp.f<br>
opticc 00000000004380FC mom_mat_ 588<br>
sph-UP_tmp.f<br>
opticc 000000000042064D MAIN__ 453 opmain.f<br>
opticc 000000000040337C Unknown Unknown Unknown<br>
libc.so.6 000000344221D9C4 Unknown Unknown Unknown<br>
opticc 0000000000403289 Unknown Unknown Unknown<br>
27.105u 0.040s 0:28.25 96.0% 0+0k 0+0io 17pf+0w<br>
error: command /home/IITJHOME/ambeshst/win2k<wbr>13mpi/opticc optic.def<br>
failed<br>
<br>
I have checked the memory issue but it should not be the case since i am<br>
simulating the structure on HPC which has very high memory.<br>
<br>
<br>
Thanks<br>
--<br></div></div>
*Goutam Kumar Gupta*<br>
*Mob:8561995547*<br>
<br>
<br>
______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.a<wbr>t</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac<wbr>.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>index.html</a><br>
<br>
</blockquote>
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/T<wbr>C_Blaha</a><br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.a<wbr>t</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac<wbr>.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>index.html</a><br>
</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><b style="background-color:rgb(255,255,255)"><font color="#0000ff">Goutam Kumar Gupta</font></b><div><div><b style="background-color:rgb(255,255,255)"><font color="#0000ff">Mob:8561995547</font></b></div></div></div></div>
</div>