<div>Dear all:<BR>   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:<BR>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<BR> &control<BR>    calculation = 'scf'<BR>    restart_mode='from_scratch',<BR>    prefix='N.atom',<BR>    pseudo_dir = '/home/pub/pw/pseudo/',<BR>    outdir='/home/shyma/tmp/'<BR> /<BR> &system    <BR>    ibrav=  1, celldm(1) =20, nat=  1, ntyp= 1,<BR>    ecutwfc =40, <BR> /<BR> &electrons<BR>    diagonalization='cg'<BR>    mixing_mode = 'plain'<BR>    mixing_beta = 0.7 <BR>    conv_thr =  1.0d-8<BR> /<BR>ATOMIC_SPECIES<BR> N  14.0067 
 N.pbe-rrkjus.UPF<BR>ATOMIC_POSITIONS<BR> N 0  0  0 <BR>K_POINTS  AUTOMATIC<BR>1 1 1 0 0 0<BR>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<BR>and it stop with the error:<BR>     WARNING: integrated charge=     4.30000000, expected=     5.00000000</div>  <div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>     from electrons : error #         1<BR>     charge is wrong<BR>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>  <div>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?</div>  <div>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".<BR>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?</div>  <div>Any advice is appreciated!<BR>Best wishes!</div>  <div>shuix</div><p>
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