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<div><span style="font-size: 15px;"><span></span>Dear Prof. Blaha,</span></div><div><span style="font-size: 15px;"><br></span></div><div><span style="font-size: 15px;">Thank you so much for the detailed explanations. </span></div><div><span style="font-size: 15px;">I got the DOS for all 128 atoms by switching to G broadening. It is indeed a key parameter for my system, as which is metallic and also contains short H-H distances around 1 Angst. </span></div><div><span style="font-size: 15px;"><br></span></div><div><span style="font-size: 15px;">Best regards,</span></div><div><span style="font-size: 15px;">Hui</span></div><div><br></div>
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<div><span style="font-size: 10.5pt; line-height: normal; background-color: transparent;"><font face="Microsoft JhengHei UI Light">Hui Wang</font></span></div><div><div style="line-height: normal;"><span style="font-size: 10.5pt; background-color: transparent;"><font face="Microsoft JhengHei UI Light">School of Physics & Electronic Engineering</font></span></div><div style="line-height: normal;"><font face="Microsoft JhengHei UI Light">Harbin Normal University</font></div><div style="line-height: normal;"><font face="Microsoft JhengHei UI Light">Shida Street No. 1 Harbin</font></div><div style="font-family: 'Microsoft YaHei UI', Tahoma; line-height: normal;"><br></div></div>
<blockquote style="margin-Top: 0px; margin-Bottom: 0px; margin-Left: 0.5em; margin-Right: inherit"><div> </div><div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"><div style="PADDING-RIGHT: 8px; PADDING-LEFT: 8px; FONT-SIZE: 12px;FONT-FAMILY:tahoma;COLOR:#000000; BACKGROUND: #efefef; PADDING-BOTTOM: 8px; PADDING-TOP: 8px"><div><b>From:</b> <a href="mailto:pblaha@theochem.tuwien.ac.at">Peter Blaha</a></div><div><b>Date:</b> 2020-05-22 14:43</div><div><b>To:</b> <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien</a></div><div><b>Subject:</b> Re: [Wien] Dependence of DOS on Emin and Emax</div></div></div><div><div>1) How many k-points did you use for the DOS ?</div>
<div> </div><div><span style="font-size: 15px;">I use a 216 k-points (almost 6x6x6 K-mesh) for a ~6.7x6.8x6.7 Angst.^3 cell.</span></div><div><br></div>
<div>2) In large supercells it can be that bands are extremely narrow. This </div>
<div>means the the DOS as calculated with the tetrahedron method (this works </div>
<div>"bandwise") may consist of a series of "delta functions", and since you </div>
<div>calculate the DOS on a certain E-grid, it might be that for one grid you </div>
<div>have those nearly-delta-peaks on an E-grid point, for the next one you </div>
<div>don't.</div>
<div><br></div><div><span style="font-size: 15px;">Thanks for you clear explanation.</span></div><div><br></div>
<div>If you have "only delta-functions" (condensed H2 at ambient conditions), </div>
<div>you may have to switch to G and /or L broadening in case.int (this </div>
<div>should not be necessary for H at extremely high pressures).</div>
<div> </div>
<div>3) I suggest you copy also the case.outputt files and check there: the </div>
<div>band ranges (WIEN2k calculates only the DOS for complete bands (for band </div>
<div>#xxx all k-points must have at least xxx eigenvalues).</div>
<div>check the DOS but also the integrated DOS. If it happens that at a </div>
<div>particular energy the integrated DOS increases, but the DOS is zero, you </div>
<div>have hit such a "delta-peak".</div>
<div>Often it helps, if you decrease the delta-E in case.int</div>
<div><br></div><div><span style="font-size: 15px;">The integrated DOS looks OK now.</span></div><div><br></div>
<div>4) I don't quite understand you int file. Why do you analyse d- and </div>
<div>f-electrons for H ???</div><div><br></div><div><span style="font-size: 15px;"><span style="line-height: 22.5px; background-color: transparent;">The DOS of d and f should be zero for hydrogen. I export them by the code only for post-processing convenience. </span></span></div><div><br></div><div> And why do you have no "tot" value ?</div><div><br></div><div><span style="font-size: 15px;">I calculate the DOS-tot in another run for post-processing convenience. </span></div><div><br></div>
<div>You know that the s-DOS contains only the contribution inside the atomic </div>
<div>sphere and this will be only a small fraction of the total DOS for your </div>
<div>H example. (check out the renormalized DOS option in the pes program).</div>
<div>The s-DOS at EF will be a meaningless and quite arbitrary number.</div><div><br></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: transparent;">And finally: plot the DOS ! How does it look like ?</span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: transparent;"><br></span></div><div><span style="line-height: 1.5; background-color: transparent; font-size: 15px;">Thanks, I will check out the remornalized DOS after I understand the related parameters.</span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: transparent;"> </span></div>
<div>On 5/22/20 2:56 AM, wh@fysik.cn wrote:</div>
<div>> Dear W2k users,</div>
<div>> </div>
<div>> I'm running W2k_19.2 to calculate the DOS of condensed hydrogen with 128 </div>
<div>> H atoms in a P1 structure. I was stucked in the last step, i.e. x tetra: </div>
<div>> The DOS of different H atoms comes out for different combinations of </div>
<div>> Emin and Emax.</div>
<div>> For example,</div>
<div>> ** Emin=-0.4 and Emax=0.4** EF=0.37400, d.1 means dos for H1</div>
<div>> [iron@ilogin x0.4]$ grep ' 0.37400 ' d.1</div>
<div>> 0.37400 0.24467672 0.02124318 0.00146735 0.00000000</div>
<div>> [iron@ilogin x0.4]$ grep ' 0.37400 ' d.2</div>
<div>> 0.37400 0.32811075 0.03422544 0.00159283 0.00000000</div>
<div>> [iron@ilogin x0.4]$ grep ' 0.37400 ' d.3</div>
<div>> 0.37400 0.00000000 0.00000000 0.00000000 0.00000000</div>
<div>> [iron@ilogin x0.4]$ grep ' 0.37400 ' d.4</div>
<div>> 0.37400 0.20743760 0.02327048 0.00102359 0.00000000</div>
<div>> [iron@ilogin x0.4]$ grep ' 0.37400 ' d.5</div>
<div>> 0.37400 0.23075266 0.02746148 0.00144383 0.00000000</div>
<div>> </div>
<div>> ** Emin=-0.5 and Emax=0.5** EF=0.37400, d.1 means dos for H1</div>
<div>> [iron@ilogin x0.4]$ cd ../x0.5/</div>
<div>> [iron@ilogin x0.5]$ grep ' 0.37400 ' d.1</div>
<div>> 0.37400 0.00000000 0.00000000 0.00000000 0.00000000</div>
<div>> [iron@ilogin x0.5]$ grep ' 0.37400 ' d.2</div>
<div>> 0.37400 0.32811043 0.03422542 0.00159283 0.00000000</div>
<div>> [iron@ilogin x0.5]$ grep ' 0.37400 ' d.3</div>
<div>> 0.37400 0.30522904 0.01708757 0.00128918 0.00000000</div>
<div>> [iron@ilogin x0.5]$ grep ' 0.37400 ' d.4</div>
<div>> 0.37400 0.00000000 0.00000000 0.00000000 0.00000000</div>
<div>> [iron@ilogin x0.5]$ grep ' 0.37400 ' d.5</div>
<div>> 0.37400 0.00000000 0.00000000 0.00000000 0.00000000</div>
<div>> </div>
<div>> I got almost the same results in both runs for H2. However, '0.00000000 </div>
<div>> 0.00000000 0.00000000 0.00000000' comes for H3 in the first </div>
<div>> case, and which changes to H1, H4 and H5 in the second.</div>
<div>> </div>
<div>> How can I get the DOS of all 128 atoms in one run?</div>
<div>> </div>
<div>> I run x tetra for each H atom using the following shell script,</div>
<div>> #</div>
<div>> for ((i=1; i<=128; ++i))</div>
<div>> do</div>
<div>> cp i$i.int case.int</div>
<div>> sed '2d' -i case.int</div>
<div>> sed '2 i\ -0.4 0.002 0.4 0.003\ ' -i case.int</div>
<div>> x tetra</div>
<div>> mv case.dos1 d.$i</div>
<div>> kill -9 tetra</div>
<div>> done</div>
<div>> mkdir x0.4</div>
<div>> mv d.* x0.4</div>
<div>> </div>
<div>> The i$i.int file were generated by the folloring scpript,</div>
<div>> #</div>
<div>> for ((i=1; i<=128; ++i))</div>
<div>> do</div>
<div>> configure_int_lapw -b $i s,p,d,f end</div>
<div>> mv case.int i$i.int</div>
<div>> done</div>
<div>> </div>
<div>> Taking H1 for example, the case.int is as following,</div>
<div>> 1 #Title</div>
<div>> -999.00000 0.002 .8744325353 0.003 #Emin, DE, Emax, Gauss-Broad</div>
<div>> 4 N 0.000 #Number of DOS-cases,G/L/B broadening (Ry)</div>
<div>> 1 2 s-H</div>
<div>> 1 3 p-H</div>
<div>> 1 7 d-H</div>
<div>> 1 13 f-H</div>
<div>> SUM: 0 2 # NUMBER OF SUMMATIONS, max-nr-of summands</div>
<div>> 2 5 # this sums dos-cases 2+5 from the input above</div>
<div>> </div>
<div>> Thanks,</div>
<div>> Hui</div>
<div>> </div>
<div>> ------------------------------------------------------------------------</div>
<div>> Hui Wang</div>
<div>> School of Physics & Electronic Engineering</div>
<div>> Harbin Normal University</div>
<div>> Shida Street No. 1 Harbin</div>
<div>> </div>
<div>> </div>
<div>> _______________________________________________</div>
<div>> Wien mailing list</div>
<div>> Wien@zeus.theochem.tuwien.ac.at</div>
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<div>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</div>
<div>> </div>
<div> </div>
<div>-- </div>
<div> </div>
<div> P.Blaha</div>
<div>--------------------------------------------------------------------------</div>
<div>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna</div>
<div>Phone: +43-1-58801-165300 FAX: +43-1-58801-165982</div>
<div>Email: blaha@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at</div>
<div>WWW: http://www.imc.tuwien.ac.at/TC_Blaha</div>
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