[Pw_forum] Help: the error of computaion single atom

[shangyi]

Dear all:
   I'm a newer of pwscf(3.1.1) and troubled by the error of computation single N atom energy! I computed the N atom without spin using the following input:
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='N.atom',
    pseudo_dir = '/home/pub/pw/pseudo/',
    outdir='/home/shyma/tmp/'
 /
 &system    
    ibrav=  1, celldm(1) =20, nat=  1, ntyp= 1,
    ecutwfc =40, 
 /
 &electrons
    diagonalization='cg'
    mixing_mode = 'plain'
    mixing_beta = 0.7 
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 N  14.0067  N.pbe-rrkjus.UPF
ATOMIC_POSITIONS
 N 0  0  0 
K_POINTS  AUTOMATIC
1 1 1 0 0 0
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
and it stop with the error:
     WARNING: integrated charge=     4.30000000, expected=     5.00000000
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from electrons : error #         1
     charge is wrong
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  I have searched the maillist, but the information I got didn't solve my problem, so what's wrong with my input file and how to correct it?
  Another question is that I added the keyword "nspin=2, multiplicity=3" when I want to computate the N atom with spin, it stoped and displayed "some starting_magnetization MUST be set". The INPUT_PW says that "multiplicity fixes the final value of the magnetization".
So is it need the starting_magnetization value when I have already set the multiplicity? If it's needed, what's the meaning of starting_magnetization and how ot set its value?
  Any advice is appreciated!
Best wishes!
  shuix

 		
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