epsilon error

[rrooz...@gmail.com]

Hello

I am runing BGW for graphene

ٌwhen i run epsilon show this error :

WARNING: checkbz: unfolded BZ from epsilon.inp has missing q-points

 

 (disregard this warning if your epsilon calculation is split by q-points)

 

 

From proc      5: ERROR: You must provide one more band in WFN than used in epsilon.inp in order to assess degeneracy

my WFN input File :

   21 21 1
0.5 0.5 0.5
0.0 0.0 0.0

0.997739798  -0.000000000   0.000000000
-0.498869899   0.864068011  -0.000000000
0.000000000  -0.000000000   2.995376895
2
1  0.0000000000  0.0000000000    0.0000000000
1  0.3333333333  0.6666666666    0.000000000
24 24 24
.false.

Thank you

Roozbeh Mahmoodi

[Chin Shen]

Hi Roozbeh,

 

The input file attached below looks like the input file for kgrid.inp. Looking at it, it is difficult to tell how you DFT calculation is done. Based on the error message, it looks like you need at least one more band in your DFT calculation for WFN.

 

Best,

Chin Shen

 

Sent from Mail for Windows 10

 

---

From: rrooz...@gmail.com <rrooz...@gmail.com>
Sent: Friday, August 24, 2018 10:45:56 AM
To: BerkeleyGW Help
Subject: epsilon error

 

--
You received this message because you are subscribed to the Google Groups "BerkeleyGW Help" group.
To unsubscribe from this group and stop receiving emails from it, send an email to help+uns...@berkeleygw.org.
To view this discussion on the web visit https://groups.google.com/a/berkeleygw.org/d/msgid/help/7211782b-d2c2-458f-9fc3-5c54e0d58b27%40berkeleygw.org.

[rrooz...@gmail.com]

Hi

this problem solved and this error fixed but

I am trying to run BGW  for graphen when i run epsilon show this error :

ERROR : illegal non-unity phase in gmap, error in fractional translation.

application called MPI_Abort ( MPI_COMM_WORLD,

How can fix it?

Thank you

Roozbeh Mahmoodi

در شنبه 25 اوت 2018، ساعت 10:03:13 (UTC+4:30)، Chin Shen نوشته: