<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div id="yui_3_16_0_1_1415051506481_2674" dir="ltr"><span id="yui_3_16_0_1_1415051506481_2678">Thank you so much dear Dr. Blaha</span></div><div id="yui_3_16_0_1_1415051506481_2674" dir="ltr"><span><br></span></div><div id="yui_3_16_0_1_1415051506481_2674" dir="ltr"><span id="yui_3_16_0_1_1415051506481_4435" class="" style="">For a better conclusion, I should mention this </span>points:</div><div id="yui_3_16_0_1_1415051506481_2674" dir="ltr"><span><br></span></div><div id="yui_3_16_0_1_1415051506481_2674" dir="ltr"><span id="yui_3_16_0_1_1415051506481_2804">1. In addition of the Zn K edge in the bulk of ZnO, I want to simulate Zn K edge in the sheet of ZnO, <b id="yui_3_16_0_1_1415051506481_3960">in a different process</b>. I constructed ZnO sheet with increasing the lattice parameter in the z-direction and relaxing it.</span></div><div id="yui_3_16_0_1_1415051506481_2674" dir="ltr"><span><br></span></div><div id="yui_3_16_0_1_1415051506481_2674" dir="ltr"><span id="yui_3_16_0_1_1415051506481_2821">2. The automatically determined RMT of Zn atoms in wien2k (1.9 a.u.) lead to leak out the valence charge. With a 2.2 a.u. RMT, this is rectified. Therefore, in order to prevent the overlapping of atomic spheres, I have to decrease the RMT of O atoms.</span></div><div id="yui_3_16_0_1_1415051506481_2674" dir="ltr"><span><br></span></div><div id="yui_3_16_0_1_1415051506481_2674" dir="ltr"><span id="yui_3_16_0_1_1415051506481_4307">3. By means of the energy parameter -1.3 for 3d electrons of Zn atom, the scf iterations show a high fluctuation in charge density for ZnO <b>sheet</b>, bot no in the case of ZnO <b>bulk</b>.</span></div><div id="yui_3_16_0_1_1415051506481_2674" dir="ltr"><span><br></span></div><div id="yui_3_16_0_1_1415051506481_2674" dir="ltr"><span id="yui_3_16_0_1_1415051506481_4183">Does only an increase in RMT of O atoms rectify the problem in the Zn K edge in <b id="yui_3_16_0_1_1415051506481_4310">sheet</b> structure?</span></div><div id="yui_3_16_0_1_1415051506481_2674" dir="ltr"><span><br></span></div><div id="yui_3_16_0_1_1415051506481_2674" dir="ltr"><span><br></span></div><br> <div style="font-family: times new roman, new york, times, serif; font-size: 16px;" id="yui_3_16_0_1_1415051506481_2683"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;" id="yui_3_16_0_1_1415051506481_2682"> <div dir="ltr" id="yui_3_16_0_1_1415051506481_2681"> <hr size="1" id="yui_3_16_0_1_1415051506481_2688"> <font size="2" face="Arial" id="yui_3_16_0_1_1415051506481_2680"> <b id="yui_3_16_0_1_1415051506481_2813"><span style="font-weight:bold;" id="yui_3_16_0_1_1415051506481_2812">From:</span></b> Peter Blaha <pblaha@theochem.tuwien.ac.at><br> <b id="yui_3_16_0_1_1415051506481_4306"><span style="font-weight: bold;" id="yui_3_16_0_1_1415051506481_4305">To:</span></b> "wie >> A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> <br> <b id="yui_3_16_0_1_1415051506481_4304"><span style="font-weight: bold;" id="yui_3_16_0_1_1415051506481_4303">Sent:</span></b> Sunday, November 2, 2014 10:56 PM<br> <b id="yui_3_16_0_1_1415051506481_3733"><span style="font-weight: bold;" id="yui_3_16_0_1_1415051506481_3732">Subject:</span></b> Re: [Wien] energy parameter in the case.in1 can be adjusted based on what parameters ?<br> </font> </div> <div class="y_msg_container" id="yui_3_16_0_1_1415051506481_2684"><br>Your messages are too large for the mailing list. Why are you sending <br clear="none">all default inputs ? And switch-off "html" in your mailing system, <br clear="none">send plain text.<br clear="none"><br clear="none"><br clear="none">It is NOT necessarily a problem, if the calculations do not converge in <br clear="none">40 cycles. Just add another run_lapw -NI<br clear="none"><br clear="none">struct file: What do you want to simulate ?? Some core-hole <br clear="none">calculation for which system ?? You made a 3x3x3 supercell, still <br clear="none">representing "bulk". What means "sheet" ?? Did you look how this <br clear="none">structure looks like ? It does not make sense if a cell is much larger <br clear="none">in one dimension than in the others (unless you simulate a surface with <br clear="none">vaccum) and as you can see, there's no vacuum.<br clear="none"><br clear="none">And how did you get these RMTs ? The wien2k-setup does not give such <br clear="none">radii....<br clear="none"><br clear="none">Yes, you noticed correctly that the E(TOP) was not found for O-2s and <br clear="none">E-s was set to -1.46. (this is because of your small O-spheres).<br clear="none">However, you have to check where the O-2s eigenvalues are (either form <br clear="none">scf1 or from scf2) and only then know if this is a problem:<br clear="none"><br clear="none"> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low <br clear="none">E-f-low<br clear="none">:EPL042: 1.2252 -1.3890 0.0004 -1.3907 0.0001 -1.3905 0.0000 <br clear="none">10.0000<br clear="none"> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi <br clear="none">E-f-hi<br clear="none">:EPH042: 0.0422 -0.3678 2.7020 -0.3145 0.0041 -0.4616 0.0005 <br clear="none">-0.4702<br clear="none"><br clear="none">Apparently, they are around -1.389 Ry and your E-parameter of -1.46 is ok.<br clear="none"><br clear="none">> ---------------<br clear="none">> Now, this problem has occurred for *ZnO sheet*. At first, I applied<br clear="none">> above change in the case.in1c for ZnO sheet. It results:<br clear="none">> Up to 40 cycles, scf is not converged.<br clear="none">> I have found that this problem refers to the E(TOP) of O atoms, now.<br clear="none">> Because, in the case.scf1, E(TOP) for O atoms cannot be found:<br clear="none">> Grep E0_00* *scf:<br clear="none">> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1<br clear="none">> :e__0022: OVERALL ENERGY PARAMETER IS -0.3284<br clear="none">> OVERALL BASIS SET ON ATOM IS LAPW<br clear="none">> :E0_0022: E( 0)= -1.4600 E(BOTTOM)= -3.399 E(TOP)= *-200.000* 1<br clear="none">> -1 270<br clear="none">> APW+lo<br clear="none">> :E0_0022: E( 0)= -0.3284<br clear="none">> LOCAL ORBITAL<br clear="none">> :E1_0022: E( 1)= -0.3284<br clear="none">> APW+lo<br clear="none">> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2<br clear="none">> :e__0023: OVERALL ENERGY PARAMETER IS -0.3284<br clear="none">> OVERALL BASIS SET ON ATOM IS LAPW<br clear="none">> :E0_0023: E( 0)= -1.4600 E(BOTTOM)= -3.580 E(TOP)= -*200.000* 1<br clear="none">> -1 276<br clear="none">> APW+lo<br clear="none">> :E0_0023: E( 0)= -0.3284<br clear="none">> LOCAL ORBITAL<br clear="none">> :E1_0023: E( 1)= -0.3284<br clear="none">> APW+lo<br clear="none">> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 3<br clear="none">> :e__0024: OVERALL ENERGY PARAMETER IS -0.3284<br clear="none">> OVERALL BASIS SET ON ATOM IS LAPW<br clear="none">> :E0_0024: E( 0)= -1.4600 E(BOTTOM)= -3.580 E(TOP)= *-200.000* 1<br clear="none">> -1 278<br clear="none">> APW+lo<br clear="none">> :E0_0024: E( 0)= -0.3284<br clear="none">> LOCAL ORBITAL<br clear="none">> :E1_0024: E( 1)= -0.3284<br clear="none">> APW+lo<br clear="none">> ------------------<br clear="none">> and case.scf2 shows:<br clear="none">> ----------------<br clear="none">> :FER : F E R M I - ENERGY(TETRAH.M.)= *-0.1445746687*<br clear="none">> ------------------<br clear="none">> My question is:<br clear="none">><br clear="none">> According to case.scf1, what parameter energy is suitable for O atoms?<br clear="none">> and it is selected based on what parameters? (I WANT TO LEARN IT FOR<br clear="none">> HEREAFTER, IN ORDER TO USE WHEN IT IS NEEDED)<br clear="none">> For a convenience, I have attached case.scf1, case.scf2, case.struct,<br clear="none">> case.in1c, case.inc and case.inm.<br clear="none">><br clear="none">> I need your help, please.<br clear="none">> Thank you so so much<br clear="none">> The best<br clear="none">> Hajar<br clear="none">><br clear="none"><br clear="none">-- <br clear="none"><br clear="none"> P.Blaha<br clear="none">--------------------------------------------------------------------------<br clear="none">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br clear="none">Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br clear="none">Email: <a shape="rect" ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a shape="rect" href="http://www.wien2k.at/" target="_blank">http://www.wien2k.at</a><br clear="none">WWW: <a shape="rect" href="http://www.imc.tuwien.ac.at/staff/tc_group_e.php" target="_blank">http://www.imc.tuwien.ac.at/staff/tc_group_e.php</a><div class="qtdSeparateBR"><br><br></div><div class="yqt8168329233" id="yqtfd00822"><br clear="none">--------------------------------------------------------------------------<br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div><br><br></div> </div> </div> </div></body></html>