<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">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><i></i></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-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 7px/normal Helvetica; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 7px/normal Helvetica; "><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-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 7px/normal Helvetica; "><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-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 7px/normal Helvetica; "><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-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 7px/normal Helvetica; "><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-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 7px/normal Helvetica; "><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-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 7px/normal Helvetica; "><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-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 7px/normal Helvetica; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 7px/normal Helvetica; "><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>
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