[Pw_forum] nscf error

[Shamsu Abubakar]

Dear Q.E Users.
I'm trying to do nscf calculation for GaAs, but i always recieved an error in my output file  that i can't to understand. can someone please help?


error.

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.011310Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.011310

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from potinit : error #         1
     starting and expected charges differ
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...



 However, below is the input file i used.
&CONTROL
                 calculation = 'nscf' ,
                restart_mode = 'from_scratch' ,
                     outdir = '/home/?????/>>>>/espresso-4.1.2/bin/' ,
                  pseudo_dir = '/home/??????/<<<</espresso-4.1.2/upf_files/' ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 24, 
                        nat  =  2,
                        ntyp = 2,
                     ecutwfc = 30.D0 , ,
                     ecutrho = 120 ,
                       nelec = 8,
 /
 &ELECTRONS
 /
ATOMIC_SPECIES
    Ga  69.723   Ga.pw91-n-van.UPF
    As  74.92160 As.pw91-n-van.UPF 
ATOMIC_POSITIONS angstrom
  Ga       3.476869398   0.000000000   0.000000000
  As       6.048316602   0.000000000   0.000000000

K_POINTS   automatic
  3  3  1   0 0 0 


Any suggestion or help is highly appreciated.
Shamsu Abubakar
Postgraduate student UPM.
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