<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Thank you, I see it was a very simple mistake….<div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""><div class=""><div><blockquote type="cite" class=""><div class="">On Jul 28, 2017, at 15:25, Yoji Kobayashi <<a href="mailto:yojik@scl.kyoto-u.ac.jp" class="">yojik@scl.kyoto-u.ac.jp</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html charset=utf-8" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear users,<div class=""><br class=""></div><div class="">I have been trying to optimize the volume for a Ti 111 slab and have run into problems (struct file attached at the end). The UG mentions the topic but I’m still not sure. Here’s the situation in short (I hope):</div><div class=""><br class=""></div><div class="">I first tried a volume optimization (using the built-in script) at -6.0, -4.0, -2.0, 0, +2.0, +4.0, and +6.0 % changes in lattice parameter, but got the error </div><div class=""><div class=""><br class=""></div><div class=""> <font face="Courier" class="">'SELECT' - no energy limits found for atom 2 L= 0</font></div><div class=""><font face="Courier" class=""> 'SELECT' - E-bottom 0.58302 E-top -200.00000</font></div></div><div class=""><br class=""></div><div class="">in<font face="Courier" class=""> lapw1.error</font>. I wasn’t sure at which lattice parameter this had occurred, so ran a few of them as separate cases using the <font face="Courier" class="">.struct</font> files already generated. I didn’t test all 7, but here is what I got:</div><div class=""><br class=""></div><div class="">-6%: convergence in 54 SCF cycles, no error</div><div class="">-4%: convergence in 51 SCF cycles, no error</div><div class="">-2%: error as above at SCF cycle 16, with <font face="Courier" class="">:E2_0001: E( 2)= -0.3310 E(BOTTOM)= -0.331 E(TOP)= -200.000 0 -1 165 </font> (in <font face="Courier" class="">*.output1</font>).</div><div class="">0%: convergence in 51 cycles, no error</div><div class="">+2%: error in cycle 26, with <span style="font-family: 'Lucida Grande';" class=""> </span><font face="Courier" class="">'LAPW2' - semicore band-ranges too large, ghostbands ?</font><span style="font-family: 'Lucida Grande';" class=""> (in </span><font face="Courier" class="">lapw2.error</font><span style="font-family: 'Lucida Grande';" class="">)</span></div><div class=""><br class=""></div><div class="">I’m a bit confused as there is no trend with lattice parameters, but, now more details:</div><div class=""><br class=""></div><div class="">k-points: 15x15x1, RMT of Ti: 2, RKMax: 4, TEMP 0.002, mixing factor: 0,1; </div><div class="">lmax (.in1): 0.1, IFFT (.in0): set to 1.3, but gets changed to 2.0</div><div class=""><br class=""></div><div class="">These parameters are what I ended up after doing volume optimizations of a TiH2 slab of the same size. I eventually wish to compare nitrogen atom adsorption on Ti vs. TiH2 surfaces, so that is why I am starting with these parameters for the Ti case.</div><div class=""><br class=""></div><div class="">I understand that both error messages for the -2% and +2% are discussed in the trouble shooting section of manual. However, the problem is cannot be with differing RMTs here, and for the -2% case, "QTL-B value" or 'ghost” does not appear in *.scf or *.output2, so ghost bands do not seem to be the problem. The SCF parameters (DIS, etc.) bounce a bit but they usually do for the convergent cases too. According to the manual, I should start playing with the energies in .in1, but how should I start? I would need to redo for all Ti and TiH2 structures, right? A little daunting, hence I’d like to ask for help first.</div><div class=""><br class=""></div><div class="">As for the +2% case, I do not see any QTL-B lines in *.output2. I haven’t got to examining the eigenvalues etc. yet, but first wanted to clear up the -2% case.</div><div class=""><br class=""></div><div class="">I can send the -4%, -2%, and +2% case directories as zipped files if necessary. I’ve attached the -2% .<font face="Courier" class="">struct</font> file below for reference.</div><div class=""><br class=""></div><div class="">Thanks,</div><div class=""><br class=""></div><div class="">Yoji</div><div class="">======</div><div class=""><div class=""><font face="Courier" class="">octavetmp </font></div><div class=""><font face="Courier" class="">H LATTICE,NONEQUIV.ATOMS: 5 164 P-3m1 </font></div><div class=""><font face="Courier" class="">MODE OF CALC=RELA unit=bohr </font></div><div class=""><font face="Courier" class=""> 5.537277 5.537277 83.436225 90.000000 90.000000120.000000 </font></div><div class=""><font face="Courier" class="">ATOM -1: X=0.33333333 Y=0.66666667 Z=0.26280562</font></div><div class=""><font face="Courier" class=""> MULT= 2 ISPLIT= 4</font></div><div class=""><font face="Courier" class=""> -1: X=0.66666667 Y=0.33333333 Z=0.73719438</font></div><div class=""><font face="Courier" class="">Ti1 NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22. </font></div><div class=""><font face="Courier" class="">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</font></div><div class=""><font face="Courier" class=""> 0.0000000 1.0000000 0.0000000</font></div><div class=""><font face="Courier" class=""> 0.0000000 0.0000000 1.0000000</font></div><div class=""><font face="Courier" class="">ATOM -2: X=0.33333333 Y=0.66666667 Z=0.47364507</font></div><div class=""><font face="Courier" class=""> MULT= 2 ISPLIT= 4</font></div><div class=""><font face="Courier" class=""> -2: X=0.66666667 Y=0.33333333 Z=0.52635493</font></div><div class=""><font face="Courier" class="">Ti2 NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22. </font></div><div class=""><font face="Courier" class="">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</font></div><div class=""><font face="Courier" class=""> 0.0000000 1.0000000 0.0000000</font></div><div class=""><font face="Courier" class=""> 0.0000000 0.0000000 1.0000000</font></div><div class=""><font face="Courier" class="">ATOM -3: X=0.33333333 Y=0.66666667 Z=0.68448453</font></div><div class=""><font face="Courier" class=""> MULT= 2 ISPLIT= 4</font></div><div class=""><font face="Courier" class=""> -3: X=0.66666667 Y=0.33333333 Z=0.31551547</font></div><div class=""><font face="Courier" class="">Ti3 NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22. </font></div><div class=""><font face="Courier" class="">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</font></div><div class=""><font face="Courier" class=""> 0.0000000 1.0000000 0.0000000</font></div><div class=""><font face="Courier" class=""> 0.0000000 0.0000000 1.0000000</font></div><div class=""><font face="Courier" class="">ATOM -4: X=0.66666667 Y=0.33333333 Z=0.42093521</font></div><div class=""><font face="Courier" class=""> MULT= 2 ISPLIT= 4</font></div><div class=""><font face="Courier" class=""> -4: X=0.33333333 Y=0.66666667 Z=0.57906479</font></div><div class=""><font face="Courier" class="">Ti4 NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22. </font></div><div class=""><font face="Courier" class="">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</font></div><div class=""><font face="Courier" class=""> 0.0000000 1.0000000 0.0000000</font></div><div class=""><font face="Courier" class=""> 0.0000000 0.0000000 1.0000000</font></div><div class=""><font face="Courier" class="">ATOM -5: X=0.66666667 Y=0.33333333 Z=0.63177466</font></div><div class=""><font face="Courier" class=""> MULT= 2 ISPLIT= 4</font></div><div class=""><font face="Courier" class=""> -5: X=0.33333333 Y=0.66666667 Z=0.36822534</font></div><div class=""><font face="Courier" class="">Ti5 NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22. </font></div><div class=""><font face="Courier" class="">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</font></div><div class=""><font face="Courier" class=""> 0.0000000 1.0000000 0.0000000</font></div><div class=""><font face="Courier" class=""> 0.0000000 0.0000000 1.0000000</font></div><div class=""><font face="Courier" class=""> 12 NUMBER OF SYMMETRY OPERATIONS</font></div><div class=""><font face="Courier" class=""> 1 0 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 0 1 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 0 0 1 0.00000000</font></div><div class=""><font face="Courier" class=""> 1</font></div><div class=""><font face="Courier" class=""> 0-1 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 1-1 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 0 0 1 0.00000000</font></div><div class=""><font face="Courier" class=""> 2</font></div><div class=""><font face="Courier" class="">-1 1 0 0.00000000</font></div><div class=""><font face="Courier" class="">-1 0 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 0 0 1 0.00000000</font></div><div class=""><font face="Courier" class=""> 3</font></div><div class=""><font face="Courier" class=""> 0 1 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 1 0 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 0 0-1 0.00000000</font></div><div class=""><font face="Courier" class=""> 4</font></div><div class=""><font face="Courier" class=""> 1-1 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 0-1 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 0 0-1 0.00000000</font></div><div class=""><font face="Courier" class=""> 5</font></div><div class=""><font face="Courier" class="">-1 0 0 0.00000000</font></div><div class=""><font face="Courier" class="">-1 1 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 0 0-1 0.00000000</font></div><div class=""><font face="Courier" class=""> 6</font></div><div class=""><font face="Courier" class="">-1 0 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 0-1 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 0 0-1 0.00000000</font></div><div class=""><font face="Courier" class=""> 7</font></div><div class=""><font face="Courier" class=""> 0 1 0 0.00000000</font></div><div class=""><font face="Courier" class="">-1 1 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 0 0-1 0.00000000</font></div><div class=""><font face="Courier" class=""> 8</font></div><div class=""><font face="Courier" class=""> 1-1 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 1 0 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 0 0-1 0.00000000</font></div><div class=""><font face="Courier" class=""> 9</font></div><div class=""><font face="Courier" class=""> 0-1 0 0.00000000</font></div><div class=""><font face="Courier" class="">-1 0 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 0 0 1 0.00000000</font></div><div class=""><font face="Courier" class=""> 10</font></div><div class=""><font face="Courier" class="">-1 1 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 0 1 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 0 0 1 0.00000000</font></div><div class=""><font face="Courier" class=""> 11</font></div><div class=""><font face="Courier" class=""> 1 0 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 1-1 0 0.00000000</font></div><div class=""><font face="Courier" class=""> 0 0 1 0.00000000</font></div><div class=""><font face="Courier" class=""> 12</font></div></div><div class=""><br class=""></div><div class=""><br class=""><div class="">
<div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">==========================================================<br class="">Yoji Kobayashi, Junior Assoc. Prof. <a href="mailto:yojik@scl.kyoto-u.ac.jp" class="">yojik@scl.kyoto-u.ac.jp</a><br class=""><a href="http://www.scl.kyoto-u.ac.jp/~yojik/index.htm" class="">http://www.scl.kyoto-u.ac.jp/~yojik/index.htm</a><br class=""><br class="">Kageyama Group, Dept. of Energy and Hydrocarbon Chemistry<br class="">Graduate School of Engineering, Kyoto University<br class="">Nishikyo-ku, Kyoto 615-8510, Japan<br class=""><br class="">Tel.: +81-75-383-2509 Fax: +81-75-383-2510<br class=""><a href="http://www.ehcc.kyoto-u.ac.jp/eh10/kageyama.html" class="">http://www.ehcc.kyoto-u.ac.jp/eh10/kageyama.html</a><br class="">==========================================================</div>
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<div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;">==========================================================<br class="">小林洋治 <a href="mailto:yojik@scl.kyoto-u.ac.jp" class="">yojik@scl.kyoto-u.ac.jp</a><br class=""><a href="http://www.scl.kyoto-u.ac.jp/~yojik/index.htm" class="">http://www.scl.kyoto-u.ac.jp/~yojik/index.htm</a><br class=""><br class="">〒615-8510 京都市西京区 京都大学桂<br class="">京都大学 大学院工学研究科 物質エネルギー化学専攻<br class="">陰山研究室 講師<br class=""><br class="">Tel.: 075-383-2509 Fax: 075-383-2510<br class="">http://www.ehcc.kyoto-u.ac.jp/eh10/kageyama.html<br class="">==========================================================</div>
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