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["Zhenhua Zeng" <myid520@163.com>]

Dear abinit user:
I'm calculating the elctron density , work function and  project dendity of states(DOS). The input file is given below.The version of abinit I used is parellel version-4.4.3 for IBM Power4 processor. When I run using more then one processor,the output file of DOS is as below which is very big. But when I run using only one processor, It gives the right result.

Does the parallel version cann't be used to calculate P-DOS or there have something wrong of the version I used?

by the way,The version has been tested before using to predict. The pseudopotential used is GGA type of FHI.


#######  input file #########################
# Crystalline  Aurum 
# 4 Aurum layers,4 atoms per layer;4 vacuum layers.
# all Aurum is fixed
# calculate elctron density , work function and DOS 

prtden 1
prt1dm 1

prtdos 3
#natsph 
#iatsph 
ratsph 3
 
iscf 3
nline 5
iprcel  45

occopt 4
tsmear 0.01

kptopt 1          
ngkpt 8 8 1
nshiftk 1
shiftk 1/3 1/3 0.0

#Definition of the unit cell
acell  2*5.5884120936  13.6887581017  

rprim    1.0  0.0         0.0      #Au(111) direct p(1*1)
        -0.5  sqrt(0.75)  0.0 
         0.0  0.0         8/3      #4 atom layers, 4 vacuum layers 
chkprim 0

#Definition of the atom types
ntypat 1  
znucl 79
natom 4
typat   4*1
xred
   3*0.0
   1/3 2/3 1/8
   2/3 1/3 1/4
   0.0 0.0 3/8

#Exchange-correlation functional,planewave basis set and  SCF procedure
ixc 11             # GGA, Perdew-Burke-Ernzerhof GGA functional 
ecut 30
nstep 100
toldfe 1.0d-6 


#######  output file of DOS ###################
(if you couldn't see clearly, please see the file attached)
 index  energy(Ha)  l=0      l=1      l=2      l=3      l=4   (integral=>) l=0    l=1    l=2    l=3    l=4
   826   -0.55870   0.0000   0.0000   0.0000   0.0000   0.0000              0.00    0.00    0.00    0.00    0.00
   827   -0.55865   0.0000   0.0000   0.0000   0.0000   0.0000              0.00    0.00    0.00    0.00    0.00
   828   -0.55860   0.0000   0.0000   0.0000   0.0000   0.0000              0.00    0.00    0.00    0.00    0.00
   829   -0.55855   0.0000   0.0000   0.0000   0.0000   0.0000              0.00    0.00    0.00    0.00    0.00
   830   -0.558509999.99999999.9999   0.0000******************          ****************    0.00****************
   831   -0.558459999.99999999.9999   0.0000******************          ****************    0.00****************
   832   -0.558409999.99999999.9999   0.0000******************          ****************    0.00****************
   833   -0.558359999.99999999.9999   0.0000******************          ****************    0.00****************
   834   -0.558309999.99999999.9999   0.0000******************          ****************    0.00****************

  1436   -0.528209999.99999999.9999   0.0000******************          ****************    0.00****************
  1437   -0.528159999.99999999.9999   0.0000******************          ****************    0.00****************
  1438   -0.528109999.99999999.9999   0.0000******************          ****************    0.00****************
  1439   -0.528059999.99999999.9999   0.0000******************          ****************    0.00****************
  1440   -0.528009999.99999999.99999999.9999******************          ****************************************
  1441   -0.527959999.99999999.99999999.9999******************          ****************************************
  1442   -0.527909999.99999999.99999999.9999******************          ****************************************
  1443   -0.527859999.99999999.99999999.9999******************          ****************************************
  1444   -0.527809999.99999999.99999999.9999******************          ****************************************

 11996   -0.00020   0.0000   0.0000   0.0000   0.0000   0.0000          ****************************************
 11997   -0.00015   0.0000   0.0000   0.0000   0.0000   0.0000          ****************************************
 11998   -0.00010   0.0000   0.0000   0.0000   0.0000   0.0000          ****************************************
 11999   -0.00005   0.0000   0.0000   0.0000   0.0000   0.0000          ****************************************
 12000    0.00000   0.0000   0.0000   0.0000   0.0000   0.0000          ****************************************
the end

Zhenhua Zeng
Hunan University, PR.China

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