<div dir="ltr">Hi Hajar,<div><br></div><div>I've never tried this system, but a quick comment on very troublesome cases:</div><div>* Make sure to have the recent wien2k version as the mixer gets better with every release.</div><div>* You can try to first converge the supercell in the ground state (without core hole), converge SCF, then add the core hole, remove *broy*, go again. Or even (from that point) add the core hole incrementally, e.g. first use 0.3 or 0.5 core hole, converge, then go to full.</div><div>* Check the results of the in1new, e.g. make sure you don't have 2 basis functions with nearly the same energy as it may lead to errors.</div><div><br></div><div>All in all I'd think ZnO should be very possible to calculate.</div><div><br></div><div>Cheers,</div><div><br></div><div>Kevin</div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Oct 6, 2014 at 6:05 PM, Hajar Nejati <span dir="ltr"><<a href="mailto:hajar.nejatipoor@yahoo.com" target="_blank">hajar.nejatipoor@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="color:#000;background-color:#fff;font-family:times new roman,new york,times,serif;font-size:14px"><div style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family:Helvetica,sans-serif"> <br>
<br>
Dear wien2k users and developers<br>
<br>
<br>
I want to calculate <u>Zn K-edge</u> ELNES
of the <b><u>ZnS (both bulk and nanosheet)</u></b><u></u><u></u></span></div>
<div style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family:Helvetica,sans-serif"> For the scf of bulk (without
supercell), I have no problem. The scf run successfully.
<br>
<br>
When I want to use core-hole approximation (for <b>Zn 1s ELNES</b>) in the both bulk and nano-sheet supercells of <b>ZnS</b>,
the L2main - QTL-B Error (and sometimes select error) appears for both calculations. All
recommendations about solving this error listed in mailing list and FAQ could
not solve this error in my case!!! Such as reducing the mixing factor, removing
the local orbital in zno.in1c, or using the switch -in1new.<u></u><u></u></span></div>
<div style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family:Helvetica,sans-serif"><u></u> <u></u></span></div>
<div style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family:Helvetica,sans-serif">It is worthwhile to mention that a
similar error occurred for <b>Zn K-edge</b> in supercell of the bulk of <b>ZnO</b>,
already.<u></u><u></u></span></div>
<div style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family:Helvetica,sans-serif">I removed it by setting the separation
energy between core and valence states to <b>-6.4 Ryd</b>. This setting results
to change the basis set in the ZnO.in1c.<u></u><u></u></span></div>
<div style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family:Helvetica,sans-serif"><u></u> <u></u></span></div>
<div style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family:Helvetica,sans-serif">But, this solution did not work
for <b>ZnS ELNES (in both bulk and nanosheet supercells)</b>. <br>
<u></u><u></u></span></div>
<div style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family:Helvetica,sans-serif">By attention to the WIEN2k-FAQ:
QTL-B page, seems that error is concerned to the Zn atom that I want to calculate
its ELNES!! It is obvious in the case.scf1 (bold line):<u></u><u></u></span></div>
<div style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family:Helvetica,sans-serif">----------------------------------------------------------------------------------------------<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn1 <u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:e__0001: OVERALL ENERGY PARAMETER IS 0.6000<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New""> OVERALL BASIS
SET ON ATOM IS LAPW<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:E1_0001: E( 1)= 0.6000<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New""> APW+lo<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:E1_0001: E( 1)=
-0.0867 E(BOTTOM)= -1.098
E(TOP)= 0.925 2
3 662<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New""> LOCAL ORBITAL<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><b><span style="font-family:"Courier New"">:E2_0001: E( 2)= 0.6000
E(BOTTOM)= 0.196 E(TOP)= -200.000 1 -1
97<u></u><u></u></span></b></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New""> APW+lo<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:E0_0001: E( 0)= 0.6000<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New""> APW+lo<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New""><u></u> <u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New""> ATOMIC SPHERE DEPENDENT PARAMETERS FOR
ATOM Zn2 <u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:e__0002: OVERALL ENERGY PARAMETER IS 0.6000<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New""> OVERALL BASIS
SET ON ATOM IS LAPW<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:E1_0002: E( 1)= 0.6000<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New""> APW+lo<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:E1_0002: E( 1)=
-5.5814 E(BOTTOM)= -5.588
E(TOP)= -5.575 2
2 116<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New""> LOCAL ORBITAL<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:E2_0002: E( 2)=
-0.2284 E(BOTTOM)= -0.348
E(TOP)= -0.109 0
0 182<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New""> APW+lo<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:E0_0002: E( 0)= 0.6000<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New""> APW+lo<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">---------------------------------------------------<u></u><u></u></span></div>
<div style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family:Helvetica,sans-serif"><u></u> <u></u></span></div>
<div style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family:Helvetica,sans-serif"> <br>
I list the case.scf2 for
helping:<br>
<br>
zns.scf2:<br>
--------------------------------------------------------------------------------------------------<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:GAP : -99999. Ry = -9999. eV (
metallic )<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New""> Bandranges (emin - emax) and occupancy:<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:BAN00648: 648
0.494479 0.515537 1.49104788<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:BAN00649: 649
0.495724 0.516119 0.25151482<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:BAN00650: 650
0.495724 0.519231 0.21989149<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:BAN00651: 651
0.501159 0.520273 0.10315842<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:BAN00652: 652
0.504336 0.526340 0.02506537<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:BAN00653: 653
0.504336 0.529920 0.02544533<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:BAN00654: 654
0.506316 0.531017 0.00655080<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:BAN00655: 655
0.506946 0.539178 0.00294335<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:BAN00656: 656
0.506946 0.553448 0.00344061<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:BAN00657: 657
0.507261 0.555501 0.00189366<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:BAN00658: 658
0.508108 0.560361 0.00026090<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:BAN00659: 659
0.515953 0.560972 0.00000000<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:BAN00660: 660
0.517677 0.561383 0.00000000<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:BAN00661: 661
0.517677 0.562859 0.00000000<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:BAN00662: 662
0.523404 0.563617 0.00000000<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:BAN00663: 663
0.523404 0.563832 0.00000000<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New""> Energy to separate
low and high energystates: -0.28557<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New""><u></u> <u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New""><u></u> <u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:NOE : NUMBER OF
ELECTRONS =1296.000<u></u><u></u></span></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New""><u></u> <u></u></span></div>
<div style="margin-bottom:0.0001pt"><b><span style="font-family:"Courier New"">:FER :
F E R M I - ENERGY(TETRAH.M.)= 0.5086780235<u></u><u></u></span></b></div>
<div style="margin-bottom:0.0001pt"><span style="font-family:"Courier New"">:GMA : POTENTIAL AND
CHARGE CUT-OFF 12.00 Ry**.5<u></u><u></u></span></div>
<div style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family:Helvetica,sans-serif">-----------------------------------------------------------------------------------------------------<br>
<br>
<u></u><u></u></span></div>
<div style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family:Helvetica,sans-serif"> Please help me for this error. How can I remove this error?<br>
<br>
Any help can be useful. <br>
<br>
<br>
<u></u><u></u></span></div>
<div style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family:Helvetica,sans-serif"> Thanks<span class="HOEnZb"><font color="#888888"><u></u><u></u></font></span></span></div><span class="HOEnZb"><font color="#888888">
<div style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family:Helvetica,sans-serif">
Hajar Nejati</span><span style="font-size:10.0pt;line-height:115%"><u></u><u></u></span></div><div></div></font></span></div></div><br>_______________________________________________<br>
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<br></blockquote></div><br></div>