[Wannier] pw2wannier90.x: something wrong
Pedro Augusto F. P. Moreira
pmoreira at ifi.unicamp.br
Fri Jun 29 00:11:55 CEST 2012
Dear all.
First, thanks Jonathan for his comments.
In spite of Jonathan's suggestion, I did the calculation with some
projections are defined. Below, I show my inputs and outputs. As I
understand, the pw2wannier90 run well. However, when I used the
wannier90 to calculate the Wannier function centres, it complains:
---------------------------------------------------------------------------------------------------
Wannier90: Execution started on 28Jun2012 at 18:57:57
Exiting.......
Error: Problem reading eigenvalue file h2o.eig
---------------------------------------------------------------------------------------------------
Does anyone know what is wrong with .eig file? Why is it created wrongly?
Cheers,
Pedro
--h2o.eig--------------------------------------------------------------------------------------
1 1 -24.996325294286
2 1 -12.823584283743
3 1 -9.084429343229
4 1 -7.179799381284
--------------------------------------------------------------------------------------------------
--pw2wan.out--------------------------------------------------------------------------------
-----------------
*** Reading nnkp
-----------------
Checking info from wannier.nnkp file
- Real lattice is ok
- Reciprocal lattice is ok
- K-points are ok
- Number of wannier functions is ok ( 4)
- All guiding functions are given
Projections:
0.000000 0.000000 0.000000 0 1 1 1.000000
0.000000 0.000000 0.500000 0 1 1 1.000000
0.000000 0.500000 0.000000 0 1 1 1.000000
0.500000 0.000000 0.000000 0 1 1 1.000000
Reading data about k-point neighbours
All neighbours are found
Opening pp-files
---------------
*** Compute A
---------------
AMN
iknum = 1
1
AMN calculated
---------------
*** Compute M
---------------
MMN
iknum = 1
1
MMN calculated
----------------
*** Write bands
----------------
--------------------
*** Write plot info
--------------------
-----------------------------
*** Parity info is not printed
-----------------------------
------------
*** Stop pp
------------
--------------------------------------------------------------------------------------------------
--h2o.nnkp------------------------------------------------------------------------------------
File written on 27Jun2012 at 12:28:18
calc_only_A : F
begin real_lattice
10.6000000 0.0000000 0.0000000
0.0000000 10.6000000 0.0000000
0.0000000 0.0000000 10.6000000
end real_lattice
begin recip_lattice
0.5927533 0.0000000 0.0000000
0.0000000 0.5927533 0.0000000
0.0000000 0.0000000 0.5927533
end recip_lattice
begin kpoints
1
0.00000000 0.00000000 0.00000000
end kpoints
begin projections
4
0.00000 0.00000 0.00000 0 1 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000
1.00
0.00000 0.00000 0.50000 0 1 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000
1.00
0.00000 0.50000 0.00000 0 1 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000
1.00
0.50000 0.00000 0.00000 0 1 1
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000
1.00
end projections
begin nnkpts
6
1 1 1 0 0
1 1 0 1 0
1 1 0 0 1
1 1 0 0 -1
1 1 0 -1 0
1 1 -1 0 0
end nnkpts
begin exclude_bands
0
end exclude_bands
----------------------------------------------------------------------------------
--h2o.pw2wan---------------------------------------------------------------
&inputpp
outdir = './'
prefix = 'h2o'
seedname = 'h2o'
spin_component = 'none'
write_mmn = .true.
write_amn = .true.
write_unk = .true.
/
-----------------------------------------------------------------------------------
--h2o.amn---------------------------------------------------------------------
Created on 28Jun2012 at 18:47:15
4 1 4
1 1 1 -0.436994771799 -0.796292598498
2 1 1 -0.000433195410 0.000008727131
3 1 1 -0.110380494530 -0.196311398336
4 1 1 0.000001034017 0.000003112225
1 2 1 -0.000472745894 -0.000861580181
2 2 1 0.001093064416 -0.000022126588
3 2 1 0.000473490826 0.000841975448
4 2 1 0.000002143759 0.000017709979
1 3 1 -0.000455687507 -0.000830786636
2 3 1 -0.001022418584 0.000020699315
3 3 1 0.000549851040 0.000977670880
4 3 1 -0.000001443169 -0.000018625231
1 4 1 -0.000359357709 -0.000654665068
2 4 1 -0.000001319156 -0.000000018554
3 4 1 -0.000224338199 -0.000398599029
4 4 1 0.000001740904 0.000006562128
------------------------------------------------------------------------------------
Em 27-06-2012 17:44, Jonathan Yates escreveu:
> On 27 Jun 2012, at 20:13, Pedro Augusto F. P. Moreira wrote:
>
>> I am stil trying to use the pw2wannier90.x, but I have obtained the
>> following error:
>>
>> --------------------------------------------------------------------------------------------
>> At line 700 of file pw2wannier90.f90 (unit = 99, file = 'h2o.nnkp')
>> Fortran runtime error: Bad integer for item 1 in list input
>> --------------------------------------------------------------------------------------------
>>
>> Can anyone give a suggestion why this error is happening? My inputs
>> and output follow bellow.
> Pedro,
>
> It seems that pw2wannier90 has a problem reading the nnkp file when no projections are defined. I'm surprised that we haven't spotted this before - anyhow we will fix pw2wannier90 and push the changes back to the QE developers.
>
> Assuming you actually don't want to use projections, there are a couple of ways around this:
>
> First, in your pw2wannier90 input file you should set compute_amn=.false.
>
> Then either:
>
> 1- define some projections in the win file (even if you are not going to use them)
> or
> 2- edit the nnkp file to read
> begin projections
> 0
> end projections
>
> Both do the same job.
>
>
> Jonathan
>
>
> **Job Advert**
> Postdoc position in First Principles Simulation at Oxford University
> https://www.recruit.ox.ac.uk/pls/hrisliverecruit/erq_jobspec_version_4.display_form
> **************
>
--
Pedro Moreira
IFGW - Unicamp - Brazil
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