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[sara yazdani <sarayazdani@yahoo.com>]

Dear Abinit Users,

I am running RF calculations (the input file as below) on a core to quad system with 8GB memory. (using both parallel and sequential run)

I have checked the response function calculation for different ranges of nband from 20 to 26 and for different kpt pack from 6x6x4 and 7x7x5 to 8x8x8 which you see currently.

For all of them I have used ecut 60, but I have received negative phonon frequencies. Now that I am using 8x8x8 pack, I am receiving the error of allocating memory!!!

Please let me know where I'm wrong in the calculation.

best wishes and regards,
Sara Yazdani

  #prtvol  -1
  ndtset  3
jdtset 1 2 3

#Ground state calculation
  kptopt1   1       
  tolvrs1   1.0d-18 
   iscf1   7    

#Response Function calculation : d/dk
  rfelfd2   2       
  rfdir2   1 1 1                                                                      
  nqpt2   1
  qpt2   0.0 0.0 0.0 
  getwfk2   -1          
  kptopt2   2                                      
  iscf2  -3           
  tolwfr2   1.0d-20      

#Response Function calculation : electric field perturbation and phonons
  rfphon3   1            
 rfatpol3   1 4         
  rfelfd3   3           
   rfdir3   1 1 1                                                         
    nqpt3   1
     qpt3   0.0 0.0 0.0
  getwfk3   -2         
  getddk3   -1         
  kptopt3   2                                                         
  tolvrs3   1.0d-8
    iscf3   7

paral_rf 1
ngroup_rf 2

#######################################################################
#Common input variables

#Definition of the unit cell
acell  6.0441328183E+00  6.0441328183E+00  9.7645533059E+00 Bohr      
angdeg 90 90 120

#Definition of the atom types
ntypat 2              
znucl 30 8           

#Definition of the atoms
natom 4               
typat 2*1 2*2        
xred          3.3333333333E-01  6.6666666667E-01 -1.8132215500E-03
              6.6666666667E-01  3.3333333333E-01  4.9818677845E-01
              3.3333333333E-01  6.6666666667E-01  3.7681322155E-01
              6.6666666667E-01  3.3333333333E-01  8.7681322155E-01            
                      
 
#Gives the number of band, explicitely (do not take the default)
nband  26
 

#Definition of the planewave basis set
ecut    60        
ecutsm 0.5

#Definition of the k-point grid
kptrlatt  8  0  0
          0  8  0
          0  0  8
nshiftk   1             
 shiftk   0.0 0.0 0.5  
kptopt    1 
                     
#Definition of the SCF procedure
nstep 500             
iprcel 45 
iscf 7