[Wannier] Vasp-Wannier Function

[Giovanni Pizzi]

Dear Ceren,

as the error message says:
*Error: examine the output/error file for details*

Did you check the output file? Are your Wannier functions converged? 
What does the Transport module prints on output?
If the Wannier functions are unconverged, the (automatically calculated) 
value for tran_num_bb will be wrong, possibly causing your error.

 From your output, it seems that you are trying to reproduce example13 
of Wannier90, but you have a different number of Wannier functions, and 
you do not provide initial projections (and you do not have 
disentanglement), so I would guess that you may not have found the 
proper WFs.

Moreover, if the pseudopotentials that VASP uses are different from the 
one provided in Wannier90 for Quantum ESPRESSO, remember that most 
probably you will also have to adapt the energies.

Best,
Giovanni


On 05/06/2014 04:02 PM, Ceren Tayran wrote:
> Thank you for your helps.
>
> I attach my input files.
>
> "MKL ERROR : Parameter 4 was incorrect on entry to ZGESV
>  tran_transfer: problem in ZGESV 1
> Error: examine the output/error file for details"
>
>
> 2014-05-06 12:08 GMT+03:00 Giovanni Pizzi <giovanni.pizzi at epfl.ch 
> <mailto:giovanni.pizzi at epfl.ch>>:
>
>     Dear Ceren,
>     it is hard to give an answer without the input files.
>
>     I see two possible reasons:
>
>     1. compilation/linking issues: if you have another machine, maybe
>     try to see if the same problem happens also there?
>
>     2. wrong input file parameters. Indeed, it is easy to find where
>     the error is generated:
>
>     /$ grep -n "tran_transfer: problem in ZGESV 1" src/*.F90/
>     *src/transport.F90:1025*:       call io_error('tran_transfer:
>     problem in ZGESV 1')
>
>     and if you look at line 1025 of that file, you see that the 4th
>     parameter of ZGESV (a few lines above) is nxx, which is the last
>     parameter of the tran_transfer function. The tran_transfer is
>     called here:
>
>     /$ grep -i -n "call tran_transfer" src/*.F90/
>     src/transport.F90:557:       call
>     tran_transfer(tot,tott,hB0,hB1,e_scan_cmp,*tran_num_bb*)
>     src/transport.F90:794:       call
>     tran_transfer(totL,tottL,hL0,hL1,e_scan_cmp,*tran_num_ll*)
>     src/transport.F90:809:          call
>     tran_transfer(totR,tottR,hR0,hR1,e_scan_cmp,*tran_num_rr*)
>
>     and as you see the last parameter is tran_num_bb or tran_num_ll or
>     tran_num_rr: therefore I would suggest to check that these are not
>     zero or negative in your case.
>
>     Best,
>     Giovanni Pizzi
>
>
>
>     On 05/06/2014 10:07 AM, Ceren Tayran wrote:
>>
>>     I am a VASP user and I tried to solve quantum transport with
>>     Wannier function. I get the .win file from VASP. I write keywords
>>     to the .win file. After, I use wannier90.x wannier90 and it is
>>     not produce -qc.dat.the system give error.
>>
>>     "MKL ERROR : Parameter 4 was incorrect on entry to ZGESV
>>
>>     tran_transfer: problem in ZGESV 1
>>
>>     Error: examine the output/error file for details"
>>
>>     Could you please help me?
>>
>>     Thanks for your advice.
>>
>>     Ceren.
>>
>>
>>
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>
>
>     -- 
>     Giovanni Pizzi
>     Post-doctoral Research Scientist
>     EPFL STI IMX THEOS
>     MXC 340 (Bâtiment MXC)
>     Station 12
>     CH-1015 Lausanne (Switzerland)
>     Phone:+41 21 69 31124  <tel:%2B41%2021%2069%2031124>
>
>
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>
>
>
>
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-- 
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124

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