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[thanusit@kku.ac.th]

Dear All

I tried to run GW calculation to Si band structure with the
parallelised Abinit:abinip, version 5.3.4. My input file is given
below. The predetermined KSS and SCR files: *i_KSS, and *i_SCR were
used for the GW calculation input.

I've got a problem like this:

If only one k-point is set for GW calculation, i.e.

nkptgw    1          
kptgw     0.000000  0.000000 0.000000   
bdgw      1  10 

then the calculation was completed nicely.

But when I increased the number of k-points to more than 1, for example
the gw parameters are set to

nkptgw    3          
kptgw     0.500000  0.500000   0.000000  
          0.500000  0.000000    0.000000       
          0.000000  0.000000    0.000000 
bdgw      1  10
          1  10
          1  10 

the abinip couldn't finish the calculation. 
(Note that all the k-point specified are in the 
ground state set for constructing the KSS file)

I got the messeage at the end of the log file like this:

------------------------------------
...
...
sigma : loop over k point, treating k point number    1
 standard GW with PPM
 Perturbative Calculation
 calculating <nk|sigma|nk>
 k =    0.500   0.500   0.000
 bands n = from   1 to  10

 calculation status (   256 to be completed):
           1
 csigme : ik=     1
           2
 csigme : ik=     2
 ...          
 ...
 ...
 
 csigme : ik=    32
          33
 rank 0 in job 77  tanusit.physics.kku.net_34937   
  caused collective abort of all ranks
  exit status of rank 0: killed by signal 9 
-------------------------------------------------------

Could any one help please?


Best regards,
Thanusit Burinprakhon


My Input file
------------------------------------------------------------------------
# Crystalline silicon
# Calculation of the GW correction to the Si ground states
# Use pre-deterimined KSS and SRC data with GGA

mkmem     0
kptopt   1             
ngkpt    4 4 4         

# GW corrections
inclvkb 0
optdriver    4        
getkss       1        
getscr       1        
nband        100      
ecutwfn      5.0      
ecutsigx     6.0      
                      
nkptgw    1          
kptgw     0.000000  0.000000 0.000000   
bdgw      1  10

# Definition of the unit cell: fcc
acell  3*5.43 angstrom     
rprim  0.0  0.5  0.5         
       0.5  0.0  0.5
       0.5  0.5  0.0
# Definition of the atom types
ntypat  1         
znucl 14          
                                 
# Definition of the atoms
natom 2          
typat  1 1        
xred             
      0.0  0.0  0.0
      0.25 0.25 0.25

# Definition of the planewave basis set
ecut 8.0          

# Definition of the SCF procedure
nstep   100      
diemac  12.0      
ixc 11
tolwfr  1.0d-10   
iscf 5
nsym 0
symmorphi 0

------------------------------
End of input files