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<div><span></span><div>Dear W2k users, </div><div><br></div><div>I'm running W2k_19.2 to calculate the DOS of condensed hydrogen with 128 H atoms in a P1 structure. I was stucked in the last step, i.e. x tetra: The DOS of different H atoms comes out for different combinations of Emin and Emax. </div><div>For example, </div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: transparent;">** Emin=-0.4 and Emax=0.4** EF=</span><span style="font-size: 10.5pt; line-height: 1.5; background-color: transparent;">0.37400, d.1 means dos for H1</span></div><div><span style="background-color: transparent;"><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><br></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: transparent;">** Emin=-0.5 and Emax=0.5** EF=</span><span style="font-size: 10.5pt; line-height: 1.5; background-color: transparent;">0.37400, d.1 means dos for H1</span></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><br></div></span><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: transparent;">I got almost the same results in both runs for H2. However, </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: transparent;">'0.00000000 0.00000000 0.00000000 0.00000000'</span><span style="font-size: 10.5pt; line-height: 1.5; background-color: transparent;"> comes for H3 </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: transparent;">in the first case, and</span><span style="font-size: 10.5pt; line-height: 1.5; background-color: transparent;"> which changes to H1, H4 and H5 in the second. </span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: transparent;"><br></span></div><span style="background-color: transparent;"><div>How can I get the DOS of all 128 atoms in one run?</div></span><span style="background-color: transparent;"><div><br></div><div>I run x tetra for each H atom using the following shell script,</div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: transparent;">#</span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: transparent;">for ((i=1; i<=128; ++i))</span></div><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><br></div><div>The i$i.int file were generated by the folloring scpript,</div><div><div>#</div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: transparent;">for ((i=1; i<=128; ++i))</span></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><br></div><div>Taking H1 for example, the case.int is as following,</div><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><br></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: transparent;">Thanks,</span></div><div>Hui</div></span></div></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>
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