<div dir="ltr"><div class="gmail_quote">Thanks for ur reply.</div><div class="gmail_quote"><br></div><div class="gmail_quote">We are using new version of Wien2k_16.1.</div><div class="gmail_quote"><br></div><div class="gmail_quote">on this site, <b><a href="https://wien2wannier.github.io/">https://wien2wannier.github.io/</a> </b>already mentioned that;<b></b><br></div><div class="gmail_quote"><br></div><div class="gmail_quote">Wienwannier 2.0.0 is included in the <a href="http://susi.theochem.tuwien.ac.at/reg_user/updates/"><font color="#0066cc">WIEN2k_16.1</font></a> distribution; to use it, simply install the latest Wien2k version.</div><div class="gmail_quote"><span class="gmail-w2w"></span>Wien2wannier-specific documentation is included in <code>SRC_w2w/</code>. </div><div class="gmail_quote"><br></div><div class="gmail_quote">Please help us to properly resolve this problem.</div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote"><br><div dir="ltr"><div>Dear WIEN2k users,<br></div><div>We are running the test calculations for GaAS - Wannier functions as mentioned on Wien2k tutorials/youtube.<br></div><div>We have followed all steps as shown in youtube video.<br></div><div>We have reached on the step;<br></div><div><br> init_w2w<br>continue with wannier90 or restart with kgen? (c/r)<br>r<br>next is kgen<br>> kgen -fbz (13:03:34) <br> 1 symmetry operations without inversion<br> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)<br>0<br> length of reciprocal lattice vectors: 1.019 1.019 1.019 0.000 0.000 0.000<br> Specify 3 mesh-divisions (n1,n2,n3):<br>8 8 8<br> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)<br>0<br> 512 k-points generated, ndiv= 8 8 8<br>KGEN ENDS<br>0.0u 0.0s 0:07.48 0.0% 0+0k 0+696io 0pf+0w<br>-----> check wann.klist for generated K-points<br>-----> continue with findbands or execute kgen again (c/e)?<br>c<br>> write_inwf -f wann (13:03:45) <br> ++ write_inwf using wann.struct ++<br><br> Atoms found:<br> 1 Ga Z=31.0 pos= 0.000 0.000 0.000 locrot= 1.000 0.000 0.000<br> <wbr> 0.000 1.000 0.000<br> <wbr> 0.000 0.000 1.000<br> 2 As Z=33.0 pos= 0.250 0.250 0.250 locrot= 1.000 0.000 0.000<br> <wbr> 0.000 1.000 0.000<br> <wbr> 0.000 0.000 1.000<br><br> + `wann.inwf' already exists, press Ctrl-D now to keep it +<br><br>> minimal and maximal band indices [Nmin Nmax]? 11 18<br>> next proj. (8 to go; Ctrl-D if done)? Ga:s,p<br>added 4 projections: 1:s,px,py,pz<br>> next proj. (4 to go; Ctrl-D if done)? As:s,p<br>added 4 projections: 2:s,px,py,pz<br><br>--> 8 bands, 8 initial projections<br> + updated `wann.inwf' -- do not forget to change `win' file, if necessary +<br>-----> check wann.inwf for bands, ljmax and projections<br>-----> continue or execute write_inwf again (c/e)?<br>c<br>> write_win (13:04:08) <br>-----> check wann.win for relevant options (disentanglement?)<br>-----> continue with nnkp or execute write_win again (c/e)?<br>c<br>-----> wannier90.x -pp computes kmesh...<br>> wannier90 -pp (13:04:10) <br>/home/manish/program/WIEN17/wa<wbr>nnier90: line 167: wannier90.x: command not found<br>0.0u 0.0s 0:00.02 0.0% 0+0k 0+0io 0pf+0w<br><b>error: command /home/manish/program/WIEN17/wa<wbr>nnier90 -pp failed</b><br><br><br></div><div>Please help us to resolve this problem.<br></div><div><pre><br></pre><br><br clear="all"><div><div><div class="gmail-m_-3638585967526359622m_3359604131973371668gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div>Warm Regards</div><div>---------------<br>Jyoti Thakur<br></div><div>National Post-Doctoral Fellow,<br></div><div>Department of Physics & Astrophysics,<br></div>University of Delhi<br>New Delhi-110007, (New Delhi) INDIA<br><br></div><div><i><b>always think +ve.</b></i><br></div></div></div></div></div></div></div></div></div></div></div></div></div>
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