[Wannier] error in pw2wan
giovanni.pizzi at epfl.ch
Thu Sep 11 15:31:39 CEST 2014
The problem is that you have a mismatch between the unit cell specified
in Quantum ESPRESSO and in Wannier. Actually, correcting what I write to
you yesterday, if you use ibrav != 0 you cannot simply copy and paste
from the QE output... The output in fact says:
lattice parameter (alat) = 9.7185 a.u.
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.011842 0.000000 )
a(3) = ( -0.164160 0.000000 1.019319 )
So the numbers you see must be multiplied by the alat value before
inserting them in Wannier (that wants the value either in Bohr or in
Angstrom). Note that the default of Wannier is ang, the default of
Wannier is Bohr=a.u., so you can either change the default units (read
the Wannier docs or look at the examples to know how) or manually
convert from bohr to ang with the appropriate conversion factor.
Be careful to use enough significant digits in the conversion, or you
will keep getting the same error from pw2wan (the two numbers you see in
the error message are the values of one of the components of the matrix
of the cell vectors, one from pw.x and one from Wannier).
On 09/11/2014 02:55 PM, Tommaso Francese wrote:
> Dear all W. users,
> i’m quite newbie, and i’m trying to apply the Wannier approach for
> better understanding the monoclinic zirconia behavior. But i’m facing
> a problem that i’m not able to overcome, in pw2wannier.
> i’ll attach the input files for scf, nscf, .win and .pw2wan.
> When i run the pw2wannier90 it crashes saying to me:
> Parallel version (MPI), running on 1 processors
> Reading nscf_save data
> Info: using nr1, nr2, nr3 values from input
> Info: using nr1s, nr2s, nr3s values from input
> IMPORTANT: XC functional enforced from input :
> Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
> Any further DFT definition will be discarded
> Please, verify this is what you really want
> G-vector sticks info
> sticks: dense smooth PW G-vecs: dense smooth PW
> Sum 2283 911 297 83077 21011 4063
> Check: negative/imaginary core charge= -0.000002 0.000000
> negative rho (up, down): 2.614E-01 0.000E+00
> Spin CASE ( default = unpolarized )
> Wannier mode is: standalone
> *** Reading nnkp
> Checking info from wannier.nnkp file
> Something wrong!
> rlatt(i,j) = 0.19444660496227734 at(i,j)= 1.0000000000000000
> Can you please help me to solve the problem?
> Thanks in advance,
> Tommaso Francese
> Univerisità Cà Foscari di Venezia.
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124
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