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Dear WIEN2k users,<br>
<br>
I have a problem with DOS for Fe-Pd system. Namely, I got null values
for all tot, s, p, d, d-eg, d-t2g, f orbitals, and it seems very
strange for me. Calculations of pure Fe gave me correct DOS states.
Moreover, I got reasonable results of DOS for Fe-H-Pd system.<br>
<br>
I performed spin-polarized calculation of Fe53Pd bcc system (see
attached Fe53Pd.struct file (after minimization)). I used GGA-PBE96 XC
potential., RKmax=8.75, size of k-mesh was 24 (4 irreducible k-points).
SCF cycle was started by the following command: <b>min -j "runsp_lapw
-p -I -ec 0.0001 -cc 0.001 -fc 1.0 -i 200"</b>, after it minimization
completed successfully. Then I ran the following commands to generate
*.qtl* files: <b>x lapw2 -p -c -qtl -up</b> and <b>x lapw2 -p -c -qtl
-dn</b>, created Fe53Pd.int file (see in attachment) and ran <b>x
tetra -c -up/-dn</b>. After it I got Fe53Pd.dosXup/dn files with
0.00000000 values for all states. I don't know where the problem came
from, maybe I don't have proper *.vector* files in $SCRATCH directory.
I've already tried to rerun <b>x lapw1 -p -c -up/-dn</b> and then <b>x
lapw2 -p -c -qtl -up/-dn</b>, but the result was the same.<br>
<br>
Could anyone suggest me what to do to get correct DOS? Do I need to
provide any other input/output file? Any help will be really
appreciated. Thanks in advance.<br>
<b><u><br>
Environment:</u></b><br>
<b>WIEN2k version:</b> WIEN2k_08.3 (Release 18/9/2008)<br>
<b>Machine type:</b> cluster with Infiniband interconnect and Torque
batch system<br>
<b>OS type:</b> Linux version 2.6.16.54-0.2.5-smp (geeko@buildhost)
(gcc version 4.1.2 20070115 (prerelease) (SUSE Linux)) #1 SMP Mon Jan
21 13:29:51 UTC 2008<br>
<b>Fortran compiler:</b> 10.1.015<br>
<b>MKL libraries:</b> 10.0.3.020 (em64t)<br>
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<pre class="moz-signature" cols="72">--
Best regards,
Maxim Rakitin
South Ural State University,
Chelyabinsk, Russia
email: <a class="moz-txt-link-abbreviated"
href="mailto:rms85@physics.susu.ac.ru">rms85@physics.susu.ac.ru</a>
web: <a class="moz-txt-link-freetext" href="http://www.susu.ac.ru">http://www.susu.ac.ru</a></pre>
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