The ABINIT Users Mailing List ( CLOSED )

[smidstrup@math.aau.dk]

Hello

First of all I am sorry to bother you with such trivial matters as this, but 
after reading the FAQ, searching the message board and doing all the test for 
Abinip I still remain puzzled.

I am using Abinip prepared for Sun machines to perform my calculations on ZnO 
nanorods.
Abinip on this Sun Cluster handles all the test files for  parallel version 
correctly with no errors.
Parallelization over k-points seems to work automatically, but other kind of 
parallelization is bit more tricky. 
According to old posts about nbdblock values there are two different 
understanding of this values:
1) That is the nbdblock is the number of bands to be treated by one processor 
at the time.
Therefore the number of processor available should be a integer times 
nkpt*(nband/nbdblock)
2) The other understanding would be in my case below that a values of 5, for 
instance, would yield that 5 processor would be need per k-point - treating 
20 bands each-

I tend to believe that the first one is the correct one?

Furthermore it is stated in one of the tutorials that one should be able to 
perform a parrelization over other aspects than just bands and k-points. 
Is there someone how have a input file, where this is done? Or is there 
someone that know which variables that are related to this matter?

With the best regards
  Søren Smidstrup
  Aalborg Universitet.
  Denmark.

#Nanorod Zno calculation performed by Søren Smidstrup
angdeg 90 90 90
acell 15.0 15.0 5.225 angstrom
ntypat 2
zatnum 30 8
ixc 1
localrdwf 1
nband 100
natom 12
typat 6*1 6*2
ecut 40.0
xangst
-1.859068  0.000000  2.612500    
-0.929534 -1.610000  0.000000
 0.929534 -1.610000  2.612500    
-0.929534  1.610000  0.000000
 0.929534  1.610000  2.612500    
 1.859068  0.000000  0.000000
-1.859068  0.000000  0.648161    
-0.929534 -1.610000  3.260661    
 0.929534 -1.610000  0.648161    
-0.929534  1.610000  3.260661    
 0.929534  1.610000  0.648161    
 1.859068  0.000000  3.260661    
nstep 30
diemac 36.0
kptopt 0
nkpt 5
0.0 0.0 0.100
0.0 0.0 0.200
0.0 0.0 0.300
0.0 0.0 0.400
0.0 0.0 0.500
iscf 5
toldfe 5.0d-4
enunit 1
prtden 1
prtvol 3
# Parrallel
wfoptalg 4
nbdblock 20