<div>dear all:</div>
<div> </div>
<div>When I use the disentangle.x code in WanT package, the output file is :</div>
<div><br> ======================================================================<br> = =<br> = *** WanT *** Wannier Transport Code =<br> = (<a href="http://www.wannier-transport.org/">www.wannier-transport.org</a>) =<br>
= Ultra Soft Pseudopotential Implem. =<br> = =<br> ======================================================================</div>
<div><br> Program <disentangle> v. 2.1.0 starts ...<br> Date 5Apr2010 at 17:39:53 </div>
<div> Parallel run, # proc: 8</div>
<div> BUILT : Thu Apr 1 20:30:37 2010<br> HOST : x86_64-unknown-linux-gnu<br> ARCH : amd64<br> CC : icc<br> CPP : cpp<br> F90 : mpif90<br>
F77 : ifort<br> DFLAGS : -D__INTEL -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA<br> BLAS LIBS : -L/usr/local/intel/cmkl/8.0/lib/em64t -lmkl_em64t -lguide -lpthread<br> LAPACK LIBS : -lmkl_lapack<br>
FFT LIBS : <br> MASS LIBS : </div>
<div><br> DFT-data fmt automaticaly detected: qexml</div>
<div>-----------------------------------------------------------------------</div>
<div>---------------------------------------------------------------------- </div>
<div> </div>
<div>it stop here have not any other information,and my input file for disentangle is :</div>
<div> </div>
<div><br>&CONTROL<br> prefix = '33'<br> postfix = '_WanT'<br> work_dir = '/home/sdwang/33/'<br> verbosity = 'medium'<br> wantdata_fmt = 'binary'<br>/</div>
<div>&SUBSPACE<br> dimwann = 50 <br> win_max = 10.0 <br> win_min=-15.0 <br> maxiter_dis = 3000<br>/</div>
<div>&LOCALIZATION<br> a_condmin = 20.0<br> maxiter0_wan = 1000, <br> alpha0_wan = 0.5<br> maxiter1_wan = 3000, <br> alpha1_wan = 0.5<br> ncg = 9 <br>/</div>
<div>WANNIER_CENTERS {crystal}<br>1gauss 0.000000000 0.087520000 0.101960000 0 0 0.5 1.0<br>1gauss 0.101960000 0.087520000 0.000000000 0 0 0.5 1.0<br>1gauss 0.203920000 0.087520000 0.101960000 0 0 0.5 1.0<br>
1gauss 0.101960000 0.175030000 0.101960000 0 0 0.5 1.0<br>1gauss 0.000000000 0.000000000 0.203920000 0 0 0.5 1.0<br>1gauss 0.000000000 0.087520000 0.305870000 0 0 0.5 1.0<br>
1gauss 0.101960000 0.000000000 0.305870000 0 0 0.5 1.0<br>1gauss 0.101960000 0.087520000 0.203920000 0 0 0.5 1.0<br>1gauss 0.203920000 0.000000000 0.203920000 0 0 0.5 1.0<br>
1gauss 0.203920000 0.087520000 0.305870000 0 0 0.5 1.0<br>1gauss 0.305870000 0.087520000 0.203920000 0 0 0.5 1.0<br>1gauss 0.000000000 0.175030000 0.203920000 0 0 0.5 1.0<br>
1gauss 0.101960000 0.175030000 0.305870000 0 0 0.5 1.0<br>1gauss 0.101960000 0.262550000 0.203920000 0 0 0.5 1.0<br>1gauss 0.000000000 0.820710000 0.101960000 0 0 0.5 1.0<br>
1gauss 0.101960000 0.733200000 0.101960000 0 0 0.5 1.0<br>1gauss 0.101960000 0.820710000 0.000000000 0 0 0.5 1.0<br>1gauss 0.203920000 0.820710000 0.101960000 0 0 0.5 1.0<br>
1gauss 0.101960000 0.645680000 0.203920000 0 0 0.5 1.0<br>1gauss 0.000000000 0.820710000 0.305870000 0 0 0.5 1.0<br>1gauss 0.101960000 0.733200000 0.305870000 0 0 0.5 1.0<br>
1gauss 0.101960000 0.820710000 0.203910000 0 0 0.5 1.0<br>1gauss 0.203920000 0.733200000 0.203910000 0 0 0.5 1.0<br>1gauss 0.203920000 0.820710000 0.305870000 0 0 0.5 1.0<br>
1gauss 0.305870000 0.820710000 0.203910000 0 0 0.5 1.0<br>1gauss 0.101960000 0.909530000 0.101960000 0 0 0.5 1.0<br>1gauss 0.000000000 0.909530000 0.203920000 0 0 0.5 1.0<br>
1gauss 0.203920000 0.909530000 0.203920000 0 0 0.5 1.0<br>1gauss 0.104560000 0.561910000 0.203540000 0 0 0.5 1.0<br>1gauss 0.104560000 0.346290000 0.203540000 0 0 0.5 1.0<br>
1gauss 0.104560000 0.510410000 0.203540000 0 0 0.5 1.0<br>1gauss 0.104560000 0.454100000 0.203540000 0 0 0.5 1.0<br>1gauss 0.104560000 0.397790000 0.203540000 0 0 0.5 1.0<br>
</div>
<div>the atoms are 28 Au,2N,3C</div>
<div> </div>
<div>What is my problem?</div>
<div> </div>
<div>Thanks in advance!</div>
<div> </div>
<div>S.D. Wang </div>
<div> </div>
<div>Southeast University in Nanjing China.</div>