[Wannier] Error in nnkp file writing spin_eig

[Varadharajan Srinivasan]

Dear Arash,

I was able to give spinor projections for up and down and have the
wannier90 code as well as pw2wannier90 work for my input.
Thanks a lot for your helpful suggestion.

Best,
Vardha.

On Sat, Apr 23, 2016 at 2:34 PM, Varadharajan Srinivasan <
varadharajan.srinivasan at gmail.com> wrote:

> Dear Arash,
>
> Thanks. I will try this. Can the projection functions be simply the s, p,
> d orbitals or do they need to be hybrid orbitals?
>
> Best,
> Vardha.
>
> On Thu, Apr 21, 2016 at 4:17 AM, Mostofi, Arash <a.mostofi at imperial.ac.uk>
> wrote:
>
>> Dear Vardha,
>> I think the error occurs because you have requested random spinor
>> projections in the .win file and the code doesn’t initialise the spin and
>> spin quantisation axis in the spinor case with randomly chosen projections.
>> Technically this is a bug that we should fix, but you should probably try
>> to specify your projection functions anyway rather than setting them
>> randomly.
>> Best wishes,
>> Arash
>>
>> —
>> Arash Mostofi — www.mostofigroup.org
>> Reader in Theory and Simulation of Materials
>> Imperial College London
>> Director, Thomas Young Centre @Imperial
>>
>> On 19 Apr 2016, at 11:34, Varadharajan Srinivasan <
>> varadharajan.srinivasan at gmail.com> wrote:
>>
>> Dear all,
>>
>> I am trying to run a test calculation on bulk Bi with SOC through the
>> quantum espresso interface. I generated an RRKJ NC fully relativistic
>> pseudo potential for Bi for this purpose. After the scf and nscf runs using
>> pw.x I ran the wannier90.x -pp to prepare the nnkp files. However, this
>> file has the following under spinor projections which gives a problem while
>> running pw2wannier90.x :
>>
>> begin spinor_projections
>>     30
>>    0.15974    0.86077    0.31039     0  1  1
>>     0.0000000  0.0000000  1.0000000   1.0000000  0.0000000  0.0000000
>>  1.00
>>   ***   0.0000000  0.0000000  0.0000000
>>    0.87315    0.94201    0.17276     0  1  1
>>     0.0000000  0.0000000  1.0000000   1.0000000  0.0000000  0.0000000
>>  1.00
>>    52   0.0000000  0.0000000  0.0000000
>>    0.70709    0.53088    0.46646     0  1  1
>>     0.0000000  0.0000000  1.0000000   1.0000000  0.0000000  0.0000000
>>  1.00
>>   ***   0.0000000  0.0000000  0.0000000
>>
>>
>>
>> As you can see, one of the variables (spin_eig) has a format error. Is
>> this is a known problem or something wrong with my system? I attach below
>> the win file and the espresso input files. Really appreciate any help. I
>> have adapted the wannier90 input file from example 17 on a similar
>> calculation on Fe. The kpoint path may not be appropriate but first I just
>> wanted to check if the MLWF calculation is done properly.
>>
>> Best,
>> Vardha.
>> <bi.nscf.in><bi.scf.in><bi.win>
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>>
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