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[Yousong Gu (顾有松) <yousongu@mater.ustb.edu.cn>]

Hi, every one,

 

I tried to calculate the GWA correction to the band gap of wurtzite ZnO, it fails at the start of second stage. From the error massage,it seems something wrong with K point handling. I tried to calculate the zinc blende ZnO, it passed. Please help me find what's wrong. Are there any special treatments required for hexagonal system?

 

My input files is as follow:

 

**************************************************************************

ndtset 3
 
nbandkss1 -1
nband1 50
 
optdriver2 3
getkss2 -1
nband2 80
ecutwfn2 10.0
ecuteps2 12.0
ppmfrq2 16.7 eV
awtr2 0
 
optdriver3 4
getkss -2
getscr -1
nband3 160
ecutwfn3 15.0
ecutsigx3  18.0
nkptgw3 1
kptgw3 0.0833333333333 0.08333333333333 0.125
bdgw3 26 27
 
#system descriptions
acell  6.2704613542E+00  6.2704613542E+00  1.0074985298E+01
angdeg 90 90 120
 
ntypat 2
znucl 30 8
 
natom 4
typat 1 1 2 2
 
xred
0.3333333333333333 0.666666666666667 0.00
0.6666666666666667 0.333333333333333 0.50
0.3333333333333333 0.666666666666667 0.38031837152
0.6666666666666667 0.333333333333333 0.88031837152
 
#Kpoint setup
nkpt 42
kptopt 1
ngkpt 6 6 4
nshiftk 1
shiftk 0.5 0.5 0.5
 
#electronic
#iscf 17
#ixc 11
ecut 15
pawecutdg 30
nstep 40
toldfe 1.0d-6
 
#Common

diemac 12.0
istwfk 42*1
symmorphi 0
 
nsym 0
optforces 2 optstress 1
kssform 3

 

****************************************************************************

 

Here is the error message:

 

 together with  6 symmetry operations and time-reversal
 yields   576 points in the Brillouin Zone (BZ) :
 
 
 
 m_bz_mesh.F90:1685:ERROR
  Not able to found umklapp G0 vector among ***** vectors
 Increase mg0sh such as k1-k2 = kf+G0, present value = 25
 point1 =    3 -1.66666667E-01  8.33333333E-02  1.25000000E-01
 point2 =    2 -1.66666667E-01  8.33333333E-02  0.00000000E+00
 

*********************************************************************

 

Thans in advance.

 

Yousong Gu

Department of Material Physics

University of Sci. & Tech. Beijing