<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:14px"><div class="" style="margin-bottom:0in;margin-bottom:.0001pt" id="yui_3_16_0_1_1412649082962_2638"><span style="font-family: Helvetica, sans-serif;" class="" id="yui_3_16_0_1_1412649082962_2637"> <br class="" style="">
<br class="" style="">
Dear wien2k users and developers<br class="" style="">
<br class="" style="">
<br class="" style="">
I want to calculate <u class="" style="" id="yui_3_16_0_1_1412649082962_2636">Zn K-edge</u> ELNES
of the <b class="" style="" id="yui_3_16_0_1_1412649082962_2656"><u class="" style="" id="yui_3_16_0_1_1412649082962_2655">ZnS (both bulk and nanosheet)</u></b><o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom:0in;margin-bottom:.0001pt" id="yui_3_16_0_1_1412649082962_2646"><span style="font-family: Helvetica, sans-serif;" class="" id="yui_3_16_0_1_1412649082962_2645"> For the scf of bulk (without
supercell), I have no problem. The scf run successfully.
<br class="" style="">
<br class="" style="">
When I want to use core-hole approximation (for <b class="" style="" id="yui_3_16_0_1_1412649082962_2812">Zn 1s ELNES</b>) in the both bulk and nano-sheet supercells of <b class="" style="">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.<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom:0in;margin-bottom:.0001pt" id="yui_3_16_0_1_1412649082962_2657"><span style="font-family: Helvetica, sans-serif;" class=""><o:p class="" style=""> </o:p></span></div>
<div class="" style="margin-bottom:0in;margin-bottom:.0001pt" id="yui_3_16_0_1_1412649082962_2663"><span style="font-family: Helvetica, sans-serif;" class="" id="yui_3_16_0_1_1412649082962_2662">It is worthwhile to mention that a
similar error occurred for <b class="" style="" id="yui_3_16_0_1_1412649082962_2711">Zn K-edge</b> in supercell of the bulk of <b class="" style="">ZnO</b>,
already.<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom:0in;margin-bottom:.0001pt" id="yui_3_16_0_1_1412649082962_2665"><span style="font-family: Helvetica, sans-serif;" class="" id="yui_3_16_0_1_1412649082962_2664">I removed it by setting the separation
energy between core and valence states to <b class="" style="">-6.4 Ryd</b>. This setting results
to change the basis set in the ZnO.in1c.<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom:0in;margin-bottom:.0001pt" id="yui_3_16_0_1_1412649082962_2666"><span style="font-family: Helvetica, sans-serif;" class=""><o:p class="" style=""> </o:p></span></div>
<div class="" style="margin-bottom:0in;margin-bottom:.0001pt" id="yui_3_16_0_1_1412649082962_2669"><span style="font-family: Helvetica, sans-serif;" class="" id="yui_3_16_0_1_1412649082962_2668">But, this solution did not work
for <b class="" style="" id="yui_3_16_0_1_1412649082962_2667">ZnS ELNES (in both bulk and nanosheet supercells)</b>. <br class="" style="">
<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom:0in;margin-bottom:.0001pt" id="yui_3_16_0_1_1412649082962_2708"><span style="font-family: Helvetica, sans-serif;" class="" id="yui_3_16_0_1_1412649082962_2707">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):<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family: Helvetica, sans-serif;" class="">----------------------------------------------------------------------------------------------<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn1 <o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:e__0001: OVERALL ENERGY PARAMETER IS 0.6000<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2823"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2822"> OVERALL BASIS
SET ON ATOM IS LAPW<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:E1_0001: E( 1)= 0.6000<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class=""> APW+lo<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:E1_0001: E( 1)=
-0.0867 E(BOTTOM)= -1.098
E(TOP)= 0.925 2
3 662<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class=""> LOCAL ORBITAL<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2850"><b class="" style="" id="yui_3_16_0_1_1412649082962_2849"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2848">:E2_0001: E( 2)= 0.6000
E(BOTTOM)= 0.196 E(TOP)= -200.000 1 -1
97<o:p class="" style=""></o:p></span></b></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2847"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2846"> APW+lo<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2819"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2845">:E0_0001: E( 0)= 0.6000<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2844"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2843"> APW+lo<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2842"><span style="font-family:"Courier New"" class=""><o:p class="" style=""> </o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2841"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2840"> ATOMIC SPHERE DEPENDENT PARAMETERS FOR
ATOM Zn2 <o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2839"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2838">:e__0002: OVERALL ENERGY PARAMETER IS 0.6000<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2635"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2634"> OVERALL BASIS
SET ON ATOM IS LAPW<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2821"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2837">:E1_0002: E( 1)= 0.6000<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2836"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2835"> APW+lo<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2834"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2833">:E1_0002: E( 1)=
-5.5814 E(BOTTOM)= -5.588
E(TOP)= -5.575 2
2 116<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2832"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2831"> LOCAL ORBITAL<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2830"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2829">:E2_0002: E( 2)=
-0.2284 E(BOTTOM)= -0.348
E(TOP)= -0.109 0
0 182<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2828"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2827"> APW+lo<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2820"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2826">:E0_0002: E( 0)= 0.6000<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2851"><span style="font-family:"Courier New"" class=""> APW+lo<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">---------------------------------------------------<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family: Helvetica, sans-serif;" class=""><o:p class="" style=""> </o:p></span></div>
<div class="" style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family: Helvetica, sans-serif;" class=""> <br class="" style="">
I list the case.scf2 for
helping:<br class="" style="">
<br class="" style="">
zns.scf2:<br class="" style="">
--------------------------------------------------------------------------------------------------<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:GAP : -99999. Ry = -9999. eV (
metallic )<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class=""> Bandranges (emin - emax) and occupancy:<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:BAN00648: 648
0.494479 0.515537 1.49104788<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:BAN00649: 649
0.495724 0.516119 0.25151482<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2853"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2852">:BAN00650: 650
0.495724 0.519231 0.21989149<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:BAN00651: 651
0.501159 0.520273 0.10315842<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:BAN00652: 652
0.504336 0.526340 0.02506537<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:BAN00653: 653
0.504336 0.529920 0.02544533<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:BAN00654: 654
0.506316 0.531017 0.00655080<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:BAN00655: 655
0.506946 0.539178 0.00294335<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:BAN00656: 656
0.506946 0.553448 0.00344061<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:BAN00657: 657
0.507261 0.555501 0.00189366<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:BAN00658: 658
0.508108 0.560361 0.00026090<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:BAN00659: 659
0.515953 0.560972 0.00000000<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:BAN00660: 660
0.517677 0.561383 0.00000000<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:BAN00661: 661
0.517677 0.562859 0.00000000<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:BAN00662: 662
0.523404 0.563617 0.00000000<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:BAN00663: 663
0.523404 0.563832 0.00000000<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class=""> Energy to separate
low and high energystates: -0.28557<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2630"><span style="font-family:"Courier New"" class=""><o:p class="" style=""> </o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2631"><span style="font-family:"Courier New"" class=""><o:p class="" style=""> </o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2633"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2632">:NOE : NUMBER OF
ELECTRONS =1296.000<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2854"><span style="font-family:"Courier New"" class=""><o:p class="" style=""> </o:p></span></div>
<div class="" style="margin-bottom: 0.0001pt;" id="yui_3_16_0_1_1412649082962_2858"><b class="" style="" id="yui_3_16_0_1_1412649082962_2857"><span style="font-family:"Courier New"" class="" id="yui_3_16_0_1_1412649082962_2856">:FER :
F E R M I - ENERGY(TETRAH.M.)= 0.5086780235<o:p class="" style=""></o:p></span></b></div>
<div class="" style="margin-bottom: 0.0001pt;"><span style="font-family:"Courier New"" class="">:GMA : POTENTIAL AND
CHARGE CUT-OFF 12.00 Ry**.5<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-family: Helvetica, sans-serif;" class="">-----------------------------------------------------------------------------------------------------<br class="" style="">
<!--[if !supportLineBreakNewLine]--><br class="" style="">
<!--[endif]--><o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom:0in;margin-bottom:.0001pt" id="yui_3_16_0_1_1412649082962_2855"><span style="font-family: Helvetica, sans-serif;" class="" id="yui_3_16_0_1_1412649082962_2859"> Please help me for this error. How can I remove this error?<br class="" style="">
<br class="" style="">
Any help can be useful. <br class="" style="">
<br class="" style="">
<br class="" style="">
<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom:0in;margin-bottom:.0001pt" id="yui_3_16_0_1_1412649082962_2860"><span style="font-family: Helvetica, sans-serif;" class=""> Thanks<o:p class="" style=""></o:p></span></div>
<div class="" style="margin-bottom:0in;margin-bottom:.0001pt" id="yui_3_16_0_1_1412649082962_2861"><span style="font-family: Helvetica, sans-serif;" class="">
Hajar Nejati</span><span style="font-size:10.0pt;line-height:115%" class=""><o:p class="" style=""></o:p></span></div><div></div></div></body></html>