[Wien] x w2w error in WIEN2k.14

[Yue-Wen Fang]

Hi, All,

 I have reproduced a well-defined band structure for 4-atom CoO by using 10
WF. After that, I tried to export several WFs by using several commands as
follows:

Step 1. write_inwplot
    This command generate a case.inwplot:
    3D ORTHO                                    # mode
O(RTHOGONAL)|N(ON-ORTHOGONAL)
    -1 -1 -1 1                                  # x,y,z,div of origin
   1 -1 -1 1                                   #              x-end
   -1 1 -1 1                                   #              y-end
   -1 -1 1 1                                   #              z-end
   30 30 30 0 0 0                              # grid points and echo
increments
  NO                                          # DEP(HASING)|NO
(POST-PROCESSING)
  WAN ANG LARGE                               # switch ANG|ATU|AU
LARGE|SMALL
   1 1

Step 2.  x wplot -wf 1 -up

Step 3. x wplot -wf 1 -dn

According to the User guide, these three commands should  create
case*.psink and case*.psiarg " files, but I found there was no data within
these files. Could you show me how to export WF for spin-polarized cases?

Best
Fang

2015-10-29 18:01 GMT+08:00 Yue-Wen Fang <yuewen.fang at gmail.com>:

> Hi, Elias,
>
> Thanks for your prompt reply. I modified the number of band indices to
> accommodate more bands in the step of ‘write_inwf’. Great thanks for you
> help.
>
> Bests
> Fang
>
> 2015-10-29 17:36 GMT+08:00 Elias Assmann <elias.assmann at gmail.com>:
>
>> On 10/29/2015 10:25 AM, Yue-Wen Fang wrote:
>> > I am encountering another question in the case of 4-atom CoO. To say in
>> > detail, if I input too many projections (eg. 7 projections) in the step
>> > of "init_w2w", the program would crash and say that "write_inwf: too
>> > many projections, 7 > 6". How can I add more bands to projections?
>>
>> “Too many projections” means nproj > nbands; this is not possible.
>>
>> To have nproj < nbands (disentanglement), simply select more bands in
>> the first step of ‘write_inwf’.
>>
>> --
>> Elias Assmann
>> Institute of Theoretical and Computational Physics
>> TU Graz                   ⟨https://itp.tugraz.at/⟩
>>
>>
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>>
>
>
> --
>
> ------------------------------------------------------------------------------------------------------------
> Yue-Wen FANG, PhD candidate
> East China Normal University  <http://english.ecnu.edu.cn/>
>
>
>
>


-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
East China Normal University  <http://english.ecnu.edu.cn/>
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