[Pw_forum] About wannier center

[Andrea Ferretti]

Hi,

tha code seems to be stuck.
You are running on 8 cpus, but the version of the want you are running 
(2.1.0) is parallel only in the transport part.  Try to run serial.
BTW: the WanT-2.3.0 (which is fully parallel) is going to be 
released soon.

Andrea


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

-- 
Andrea Ferretti
Oxford University, Department of Materials
Parks Road, Oxford OX1 3PH, UK
Tel: +44 (0)1865 612796;  Skype: andrea_ferretti
URL: http://quasiamore.mit.edu

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