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Dear Ahmad,<br>
<br>
About Ebottom, here is the reply of Peter Blaha for a similar question
sometimes ago :<br>
<!--beginarticle-->
<pre>><i> I want to calculate some properties of compounds which contain
</i>><i> lanthanide atom but I find E(TOP)= -200.000 in the E(2) for the Ce.
</i>
It means that it cannot find an E(TOP) energy in a reasonable energy
interval. Since it is for a valence state, it does not matter at all.
About E(TOP) and E(bottom) see the UG or
<a href="http://www.wien2k.at/events/ws2008/talks/Blaha.pdf">http://www.wien2k.at/events/ws2008/talks/Blaha.pdf</a>
About case.indm and case.indmc, the file case.indmc is exactly the same than the file case.indm except that it is for calculations without inversion center (complex version).
Regards
Xavier
</pre>
<br>
<br>
<br>
Ahmad Ranjbar a écrit :
<blockquote cite="mid:2AA50C30-7D54-49F6-BA56-5AF90B3F495E@imr.edu"
type="cite">Dear WIEN2K users,
<div><br>
<div>I have some small questions.I am wondering if anyone can reply
me.</div>
<div><br>
</div>
<div><br>
</div>
<div>1- My system is graphene sheet. The following is the case.in1
file.</div>
<div><br>
</div>
<div><br>
</div>
<div>----------------- top of file:
case.in1------------------------------------------------------------------------------</div>
<div>
<div>WFFIL (WFPRI, SUPWF)</div>
<div> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT</div>
<div> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
global APW/LAPW)</div>
<div> 0 -0.78 0.010 CONT 1</div>
<div> 0 0.30 0.000 CONT 1</div>
<div> 1 0.30 0.000 CONT 1</div>
<div>K-VECTORS FROM UNIT:4 -9.0 2.0 7 red
emin/emax/nband</div>
</div>
<div>------------------bottom of
file--------------------------------------------------------------------------------------</div>
<div><br>
</div>
<div>I put some part of the last iteration of case.scf file here:</div>
<div><br>
</div>
<div>
<div>------------------------------------------------------------------------------------------------------------</div>
<div> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1</div>
<div>:e__0001: OVERALL ENERGY PARAMETER IS 0.3000</div>
<div> OVERALL BASIS SET ON ATOM IS LAPW</div>
<div>:E0_0001: E( 0)= -0.7800 E<b>(BOTTOM)= -1.760 </b> <b><font
class="Apple-style-span" size="4"><span class="Apple-style-span"
style="font-size: 14px;">E(TOP)= -200.000</span></font></b></div>
<div> APW+lo</div>
<div>:E0_0001: E( 0)= 0.3000</div>
<div> LOCAL ORBITAL</div>
<div>:E1_0001: E( 1)= 0.3000</div>
<div> APW+lo</div>
<div><br>
</div>
<div> K= 0.00000 0.00000 0.00000 1</div>
<div>:RKM : MATRIX SIZE 221LOs: 10 RKM= 6.81 WEIGHT= 1.00 PGR:</div>
<div> EIGENVALUES ARE:</div>
<div>:EIG00001: -0.7960186 0.4854188 0.4854189
0.4943940 1.3050301</div>
<div>:EIG00006: 1.3050303 1.4322420 1.5433034 1.7005535</div>
</div>
<div>------------------------------------------------------------------------------------------------------------</div>
<div><br>
</div>
<div>As you see, E(TOP) is smaller than E(BOTTOM)!!!!!! and it remain
at the initial value set to -200.</div>
<div>I think that during scf cycle and searching up and down in
energy starting with <i>El=</i> -0.78, both Etop and Ebottom could
not to be found.</div>
<div><br>
</div>
<div>I am just wondering is it right or not? How can i fix this
problem. Is WIEN2K results sensitive to parameters located in <b>case.in1</b>?</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>2) When i use w2web to initialize a LAPWDM SCF calculation, i
need to edit an input file for LAPWDM as follow:</div>
<div>
<div
style="margin: 0px; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; font-size: 7px; line-height: normal; font-size-adjust: none; font-stretch: normal;"><br>
</div>
<div
style="margin: 0px; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; font-size: 7px; line-height: normal; font-size-adjust: none; font-stretch: normal;"><font
class="Apple-style-span" size="3"><span class="Apple-style-span"
style="font-size: 12px;">------------------ top of file: case.indm
--------------------</span></font></div>
<div
style="margin: 0px; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; font-size: 7px; line-height: normal; font-size-adjust: none; font-stretch: normal;"><font
class="Apple-style-span" size="3"><span class="Apple-style-span"
style="font-size: 12px;">-9. Emin cutoff energy</span></font></div>
<div
style="margin: 0px; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; font-size: 7px; line-height: normal; font-size-adjust: none; font-stretch: normal;"><font
class="Apple-style-span" size="3"><span class="Apple-style-span"
style="font-size: 12px;">1 number of atoms for which density matrix is
calculated</span></font></div>
<div
style="margin: 0px; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; font-size: 7px; line-height: normal; font-size-adjust: none; font-stretch: normal;"><font
class="Apple-style-span" size="3"><span class="Apple-style-span"
style="font-size: 12px;">1 1 2 index of 1st atom, number of L’s, L1</span></font></div>
<div
style="margin: 0px; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; font-size: 7px; line-height: normal; font-size-adjust: none; font-stretch: normal;"><font
class="Apple-style-span" size="3"><span class="Apple-style-span"
style="font-size: 12px;">0 0 r-index, (l,s)-index</span></font></div>
<div
style="margin: 0px; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; font-size: 7px; line-height: normal; font-size-adjust: none; font-stretch: normal;"><font
class="Apple-style-span" size="3"><span class="Apple-style-span"
style="font-size: 12px;">------------------- bottom of file
------------------------</span></font></div>
<div
style="margin: 0px; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; font-size: 7px; line-height: normal; font-size-adjust: none; font-stretch: normal;"><br>
</div>
<div
style="margin: 0px; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; font-size: 7px; line-height: normal; font-size-adjust: none; font-stretch: normal;"><br>
</div>
<div>But when i use terminal to submit my job, there is an error
which says there is no case.indmc file.</div>
<div><br>
</div>
<div>What is the problem? Is there any difference between case.indm
and case.indmc?</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Thank you very much for your cooperation?</div>
<div><br>
</div>
<div><br>
</div>
<div></div>
<br>
</div>
</div>
<pre wrap="">
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</pre>
</blockquote>
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