The ABINIT Users Mailing List ( CLOSED )

[Rolf Oettking <rolf.oettking@etit.tu-chemnitz.de>]

Dear forum members,

unsing abinit.5.5.4, the options 

wfoptalg 1
nbdblock 3 seem not to work

By starting the job, the program is stuck after reading in the necessary *_DEN
file. If the options are commented out, the program works.

Is the parallelisation over bands possibly not yet implemented for GW-
calculations (especially the KSS-file contruction) ?

The settings nproc= 36, nktpt=12 -> nbdblock 3 matches

_______________________________________________________-
The input file reads:

[...]
kptopt   1 
ngkpt 2 2 2  

nkpt1    12
nshiftk1  2
shiftk1  0.0 0.0 0.0
 0.5 0.0 0.0

nband1 200 

prtden1  1
prtpot1 1
prtvha1 1
prtvxc1 1
prtvhxc1 1

# Dataset2: calculation of kss file
# Definition of k-points

nkpt2    12             # A set of 19 k-points containing Gamma
nshiftk2  2
shiftk2  0.0 0.0 0.0 
 0.5 0.0 0.0

istwfk2  12*1  
iscf2    -2    
getden2  -1 
nband2   200  
nbandkss2 200 


#wfoptalg2 1   <--| '#'
#nbdblock2 3  <--| '#'This works now ! 

________________________________________________________

The last lines of the log (with the last two options right above) read

 hdr_check:  Density/Potential file is OK for restart of calculation
================================================================================
 ioarr: data read from disk file HfO2_GW_maini_DS2_DEN

================================================================================

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  64  64  72
         ecut(hartree)=     50.000   => boxcut(ratio)=   2.01468

 ewald : nr and ng are    3 and   19

__________________________________________________________

Any suggestions?

With best regards
Rolf Oettking