[Wannier] Problems with test cases

[Edouard Duriau]

*Dear all,


Can somebody please help me?

I just built Wannier90 on my machine with intel duo core, gfortran-4.4,
Linux (Ubuntu 9.04)
The building went on correctly (see results below from the terminal window)*

eduriau at VaioEd-Linux:~/WORK/Wannier90/wannier90-1.1$ sudo make
(cd src ; make prog)
make[1]: Entering directory `/home/eduriau/WORK/Wannier90/wannier90-1.1/src'
gfortran-4.4 wannier_prog.F90 -O2 constants.o io.o utility.o parameters.o
hamiltonian.o overlap.o kmesh.o disentangle.o wannierise.o plot.o
transport.o -L/usr/lib  -llapack -lf77blas -lcblas -latlas -o ../wannier90.x
make[1]: Leaving directory `/home/eduriau/WORK/Wannier90/wannier90-1.1/src'
eduriau at VaioEd-Linux:~/WORK/Wannier90/wannier90-1.1$ ls
CHANGE.log  doc       LICENCE   make.sys   README          src    utility
config      examples  Makefile  make.sys~  README.install  tests
wannier90.x

*After building Wannier90, I ran the test cases with the "make test" command
but I obtained the following results:
*eduriau at VaioEd-Linux:~/WORK/Wannier90/wannier90-1.1$ sudo make test
(cd src ; make prog)
make[1]: Entering directory `/home/eduriau/WORK/Wannier90/wannier90-1.1/src'
gfortran-4.4 wannier_prog.F90 -O2 constants.o io.o utility.o parameters.o
hamiltonian.o overlap.o kmesh.o disentangle.o wannierise.o plot.o
transport.o -L/usr/lib  -llapack -lf77blas -lcblas -latlas -o ../wannier90.x
make[1]: Leaving directory `/home/eduriau/WORK/Wannier90/wannier90-1.1/src'
(cd tests ; make test )
make[1]: Entering directory
`/home/eduriau/WORK/Wannier90/wannier90-1.1/tests'
./run_test.pl
 Running test set of inputs
 Starting test1
 Valence States of GaAs with a 2x2x2 kpoint mesh
STOP wannier90 error: examine the output/error file for details
 Test Failed.

 Starting test2
 4 MLWF for Li using disentanglement and a 4x4x4 grid
 Plotting Interpolated Band Structure
STOP wannier90 error: examine the output/error file for details
 Test Failed.

 Tests Complete
 Examine the file
/home/eduriau/WORK/Wannier90/wannier90-1.1/tests/wantest.log
make[1]: Leaving directory
`/home/eduriau/WORK/Wannier90/wannier90-1.1/tests'*


For test 1: (extract from wannier.wout, I did not copy the header)*
Starting a new Wannier90 calculation ...
 Time to get kmesh              0.052 (sec)
 Reading overlaps from wannier.mmn    : Created on 25Feb2006 at 11:03:51
 Reading projections from wannier.amn : Created on 25Feb2006 at 11:03:51
  ERROR: unitarity of initial U
 nkp=  1
 i=  1  j=  1
 [u_matrix.transpose(u_matrix)]_ij= ************     0.000000
 Exiting.......
 Error in unitarity of initial U in overlap_project

*For test 2: (extract from wannier.wout, I did not copy the header)*
Starting a new Wannier90 calculation ...
 Time to get kmesh              0.200 (sec)
 Reading overlaps from wannier.mmn    : Created on 25Feb2006 at 11:03:51
 Reading projections from wannier.amn : Created on 25Feb2006 at 11:03:51
 Time to read overlaps          0.120 (sec)
 *------------------------------- DISENTANGLE
--------------------------------*
 +----------------------------------------------------------------------------+
 |                              Energy
Windows                               |
 |
---------------                               |
 |                   Outer:   -8.00000  to   14.30000
(eV)                   |
 |                   Inner:   -8.00000  to    6.70000
(eV)                   |
 +----------------------------------------------------------------------------+
   Number of target bands to extract:    4
                   Unitarised projection of Wannier
functions

------------------------------------------
   A_mn = <psi_m|g_n> --> S = A.A^+ --> U = S^-1/2.A
   In dis_project...  ERROR: unitarity of initial U
 nkp=  1
 i=  1  j=  1
 [u_matrix_opt.transpose(u_matrix_opt)]_ij= ************     0.000000
 Exiting.......
 dis_project: Error in unitarity of initial U in dis_project

*Of course, the .amn and .mmn files were present. I also tried to run the
examples but all of them returned the same problem in their respective .wout
files.*

*I am a recent user of Linux and I have no clue about what I did wrong and
what I could do to make Wannier90 run correctely. Can you please give me
some advise/help?*

*Thanks a lot upfront,

Ed
*
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