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I'm trying to run abinit for a graphene supercell with an N-v center. While trying out one of the simpler supercells, I got the following error:





When I run the same code for a graphene supercell with regular carbons in the center (the comments indicate the changes to the code from a regular supercell, which works), I don't get an error, however this gives me the error listed above (shortly after ITER STEP 1 seems to have finished).

I have fed in the pseudopotential files in the correct order (carbon first, then nitrogen, both of them pspncs).

What's wrong here?


(In addition, the regular supercell code seems to be taking very long. I'm rather new to this, so I'm unable to find the exact flaw in the code; if anyone could point that out it would be much appreciated )

Manishearth wrote:I'm trying to run abinit for a graphene supercell with an N-v center. While trying out one of the simpler supercells, I got the following error:

Code: Select all

 newvtr.F90:473:ERROR
 
 ab6_mixing_set_arr_current_step: ERROR -
  Working arrays not yet allocated.

Code: Select all

acell  10.04239  10.04239  2.8600000000E+01
rprim      8.6602540378E-01 -5.0000000000E-01  0.0000000000E+00
           8.6602540378E-01  5.0000000000E-01  0.0000000000E+00
           0.0000000000E+00  0.0000000000E+00  1.0000000000E+00


chkprim 0
ntypat 2
znucl 6 7 #originally 6
natom 5     #originally 6      
typat 2 1 1 1 1     # originally 1 1 1 1 1 1

xred    #-1/12  -1/12  0.0 #removed atom
        1/12  1/12  1/10 #the third component was 0 for the regular graphene
        2/6 -1/6 -1/10
        -2/6 1/6 1/10
        -1/6 2/6 1/10
        1/6  -2/6 -1/10

ecut  8.0         # Maximal kinetic energy cut-off, in Hartree

optcell 2 #this was 9
ionmov 2
ntime 10
dilatmx 12.5
ecutsm 0.5

kptopt 1  
ngkpt 2  2  1 

nstep 10   
toldfe 1.0d-6 
diemac 12.0  
optforces 1

When I run the same code for a graphene supercell with regular carbons in the center (the comments indicate the changes to the code from a regular supercell, which works), I don't get an error, however this gives me the error listed above (shortly after ITER STEP 1 seems to have finished).

I have fed in the pseudopotential files in the correct order (carbon first, then nitrogen, both of them pspncs).

What's wrong here?


(In addition, the regular supercell code seems to be taking very long. I'm rather new to this, so I'm unable to find the exact flaw in the code; if anyone could point that out it would be much appreciated )

Hai

I am also doing my simulations on graphene supercell. I am also new to the software.
I would like to know how you have selected the above values of acell and xred for the supercell. I also wish to know the size of the supercell you used.
Can you help me to understand on what basis the values of acell and xred are selected.

Hope your answers can help me look forward.

Regards
Seba