The ABINIT Users Mailing List ( CLOSED )

[syrzhuang@googlemail.com]

Dear all:
    As a first step, I produced the PAW atomic data file for copper using 
Ultra-Soft (US) generator USPP promoted by D. Vanderbilt as well as the input 
file (in the directory /Work/029-Cu/029-Cu-gpbe-n-bm). I made the calculation 
for bulk copper using Abinit code. The calculated lattice constant is 
6.99Bohr (3.70Angstrom), which seems not good. According to the warnings and 
comments, I decreased the cutoff radius of Pseudopotentials and did the same 
thing again. But some elements of the matrix i are so enormous that they 
can't be seen in the output file (just shown *****). The following question 
arises: how to set these radii(rc,rcloc, rpcor,rlogd) in order to get a good 
potential?


My input file for bulk copper calculation is as follows:
-----------------------------------------
ecut 20.0
pawecutdg 40.0

#Definition of occupation numbers
occopt 4
tsmear  0.01

#Definition of the unit cell
acell 3*6.82              
rprim  0.0  0.5  0.5   
       0.5  0.0  0.5 
       0.5  0.5  0.0


#Optimization of the lattice parameters
optcell 1
ionmov  3
ntime  100
dilatmx 1.05
ecutsm  2.0
strprecon 0.1

iscf 14

#Definition of the atom types
ntypat 1          
znucl 29          
              
#Definition of the atoms
natom 1           
typat 1           
xred                    
 0.0  0.0  0.0    

#Exchange-correlation functional
ixc 11            #  PBE GGA functional

#Definition of the k-point grid
kptopt 1          
                  
ngkpt 4 4 4 

nshiftk 4                    
                  
                  
shiftk 0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5


nstep 50          
toldfe 1.0d-6                     
-----------------------------------------------           

If you have any experience on this problem, please let me know.


Thank you

Huang renzhong